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Database Name: RTI_RCMRC_BXD_Fecal_Metabolites_LFD+HFD_Aug14_Log2_**
GeneNetwork Accession Number: GN717
For more information regarding this data set please visit: http://www.genenetwork.org/webqtl/main.py?FormID=sharinginfo&GN_AccessionId=717

Z-Score.
In general, the array data that we enter in GeneNetwork have been log transformed and then z-score normalized, but instead of leaving the mean at 0 and the standard deviation of 1 unit,
the data is rescaled to a mean of 8 units with a standard deviation of 2 units (what we call 2Z + 8 normalized data).

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Please contact Robert W. Williams at rwilliams@uthsc.edu or by telephone at (901) 448-7050 if you have questions regarding the status of data and what group to acknowledge. 
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ProbeSet	Gene Symbol	Chr	Mb	Gene Id	Strand Gene	Blat Mb Start	Blat Mb End	Description	Aliases	Blat Sequence	UniGeneId	OMIM	HomoloGeneID	B6D2F1	C57BL/6J	DBA/2J	BXD9	BXD29	BXD34	BXD67	BXD68	BXD48	BXD51	BXD69	BXD73	BXD77	BXD79	BXD84	BXD87	BXD90	BXD91	
61.0114330_MZ	C2H5NO_circa	Un	1.0	None	None	None	None	Provisional assignment. Acetic acid or Glycolaldehyde	Acetate; Ethanoate; Ethanoic acid; Ethylate; Ethylic acid; Glacial acetate; Glacial acetic acid; Kyselina octova; Methanecarboxylate; Methanecarboxylic acid; Vinegar; Vinegar acid  		None	None	None	6.9405	6.12975	7.80125	6.912	6.30025	6.902	6.66975	6.60725	5.80425	6.364	6.66525	7.1975	7.0655	6.57875	7.01575	6.51325	7.53775	6.63625	
69.0708544_MZ	C3H5NO_circa	Un	1.0	None	None	None	None	Provisional assignment. Acrylamide (ACR) is a chemical used in many industries around the world and more recently was found to form naturally in foods cooked at high temperatures. Acrylamide is a neurotoxicant, reproductive toxicant, and carcinogen in animal species. Only the neurotoxic effects have been observed in humans and only at high levels of exposure in occupational settings. The mechanism underlying neurotoxic effects of ACR may be basic to the other toxic effects seen in animals. This mechanism involves interference with the kinesin-related motor proteins in nerve cells or with fusion proteins in the formation of vesicles at the nerve terminus and eventual cell death. Neurotoxicity and resulting behavioral changes can affect reproductive performance of ACR-exposed laboratory animals with resulting decreased reproductive performance. Further, the kinesin motor proteins are important in sperm motility, which could alter reproduction parameters. Effects on kinesin proteins could also explain some of the genotoxic effects on ACR. These proteins form the spindle fibers in the nucleus that function in the separation of chromosomes during cell division. This could explain the clastogenic effects of the chemical noted in a number of tests for genotoxicity and assays for germ cell damage. Other mechanisms underlying ACR-induced carcinogenesis or nerve toxicity are likely related to an affinity for sulfhydryl groups on proteins. Binding of the sulfhydryl groups could inactive proteins/enzymes involved in DNA repair and other critical cell functions. Direct interaction with DNA may or may not be a major mechanism for cancer induction in animals. The DNA adducts that form do not correlate with tumor sites and ACR is mostly negative in gene mutation assays except at high doses that may not be achievable in the diet. All epidemiologic studies fail to show any increased risk of cancer from either high-level occupational exposure or the low levels found in the diet. In fact, two of the epidemiologic studies show a decrease in cancer of the large bowel. A number of risk assessment studies were performed to estimate increased cancer risk. The results of these studies are highly variable depending on the model. There is universal consensus among international food safety groups in all countries that examined the issue of ACR in the diet that not enough information is available at this time to make informed decisions on which to base any regulatory action. Too little is known about levels of this chemical in different foods and the potential risk from dietary exposure. Avoidance of foods containing ACR would result in worse health issues from an unbalanced diet or pathogens from under cooked foods. There is some consensus that low levels of ACR in the diet are not a concern for neurotoxicity or reproductive toxicity in humans, although further research is need to study the long-term, low-level cumulative effects on the nervous system. Any relationship to cancer risk from dietary exposure is hypothetical at this point and awaits more definitive studies. (PMID: 17492525).	2-Propenamide; 2-Propeneamide; Acrylagel; Acrylic acid amide; Acrylic amide; Aerofloc 3453; Akrylamid; American cyanamid kpam; American Cyanamid P-250; Amid kyseliny akrylove; Amide propenoate; Amide propenoic acid; Aminogen pa; Amresco Acryl-40; Bio-Gel P 2; BioGel P-100; Cyanamer P 250; Cyanamer P 35; Cytame 5; Dow ET 597; Ethylene carboxamide; Ethylenecarboxamide; Flokonit e; Flygtol GB; Gelamide 250; Himoloc SS 200; K-Pam; Magnafloc R 292; Nacolyte 673; Optimum; Polyacrylamide; Polyacrylamide resin; Polyacrylamide solution; Polyhall 27; Polyhall 402		None	None	None	7.06	6.54525	7.7955	7.23875	6.5095	7.291	6.599	6.63175	6.01025	6.51625	6.7785	7.1115	7.1565	6.71175	6.94175	6.8685	7.599	6.45125	
70.0662648_MZ	C3H5NO_circa	Un	1.0	None	None	None	None	Provisional assignment. Acrylamide (ACR) is a chemical used in many industries around the world and more recently was found to form naturally in foods cooked at high temperatures. Acrylamide is a neurotoxicant, reproductive toxicant, and carcinogen in animal species. Only the neurotoxic effects have been observed in humans and only at high levels of exposure in occupational settings. The mechanism underlying neurotoxic effects of ACR may be basic to the other toxic effects seen in animals. This mechanism involves interference with the kinesin-related motor proteins in nerve cells or with fusion proteins in the formation of vesicles at the nerve terminus and eventual cell death. Neurotoxicity and resulting behavioral changes can affect reproductive performance of ACR-exposed laboratory animals with resulting decreased reproductive performance. Further, the kinesin motor proteins are important in sperm motility, which could alter reproduction parameters. Effects on kinesin proteins could also explain some of the genotoxic effects on ACR. These proteins form the spindle fibers in the nucleus that function in the separation of chromosomes during cell division. This could explain the clastogenic effects of the chemical noted in a number of tests for genotoxicity and assays for germ cell damage. Other mechanisms underlying ACR-induced carcinogenesis or nerve toxicity are likely related to an affinity for sulfhydryl groups on proteins. Binding of the sulfhydryl groups could inactive proteins/enzymes involved in DNA repair and other critical cell functions. Direct interaction with DNA may or may not be a major mechanism for cancer induction in animals. The DNA adducts that form do not correlate with tumor sites and ACR is mostly negative in gene mutation assays except at high doses that may not be achievable in the diet. All epidemiologic studies fail to show any increased risk of cancer from either high-level occupational exposure or the low levels found in the diet. In fact, two of the epidemiologic studies show a decrease in cancer of the large bowel. A number of risk assessment studies were performed to estimate increased cancer risk. The results of these studies are highly variable depending on the model. There is universal consensus among international food safety groups in all countries that examined the issue of ACR in the diet that not enough information is available at this time to make informed decisions on which to base any regulatory action. Too little is known about levels of this chemical in different foods and the potential risk from dietary exposure. Avoidance of foods containing ACR would result in worse health issues from an unbalanced diet or pathogens from under cooked foods. There is some consensus that low levels of ACR in the diet are not a concern for neurotoxicity or reproductive toxicity in humans, although further research is need to study the long-term, low-level cumulative effects on the nervous system. Any relationship to cancer risk from dietary exposure is hypothetical at this point and awaits more definitive studies. (PMID: 17492525).	2-Propenamide; 2-Propeneamide; Acrylagel; Acrylic acid amide; Acrylic amide; Aerofloc 3453; Akrylamid; American cyanamid kpam; American Cyanamid P-250; Amid kyseliny akrylove; Amide propenoate; Amide propenoic acid; Aminogen pa; Amresco Acryl-40; Bio-Gel P 2; BioGel P-100; Cyanamer P 250; Cyanamer P 35; Cytame 5; Dow ET 597; Ethylene carboxamide; Ethylenecarboxamide; Flokonit e; Flygtol GB; Gelamide 250; Himoloc SS 200; K-Pam; Magnafloc R 292; Nacolyte 673; Optimum; Polyacrylamide; Polyacrylamide resin; Polyacrylamide solution; Polyhall 27; Polyhall 402		None	None	None	6.159	4.12575	4.75525	5.32675	3.37133	3.71	3.45475	3.312	2.78875	3.2105	3.176	4.60267	4.88675	3.362	4.6255	3.458	5.36333	3.11925	
72.0817216_MZ	C3H7NO_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Aminopropionaldehyde or N,N-Dimethylformamide or Aminoacetone	1-Amino-(8CI; 9CI)-2-propa; 1-Amino-2-propa; 1-Aminopropan-2-one; alpha-Aminoacetone; Amino-(6CI)-2-propa; Amino-2-propa  		None	None	None	10.3285	9.55875	10.8737	10.1973	9.52775	10.294	9.76	9.795	9.1085	9.70175	9.74275	10.3597	10.2443	9.77075	10.093	10.031	10.7072	9.5845	
73.0287612_MZ	C2H2O3_circa	Un	1.0	None	None	None	None	Provisional assignment. Glyoxylic acid or oxoacetic acid is an organic compound that is both an aldehyde and a carboxylic acid. Glyoxylic acid is a liquid with a melting Point of -93 degree centigrade and a boiling Point of 111 degree centigrade. It is an intermediate of the glyoxylate cycle, which enables certain organisms to convert fatty acids into carbohydrates. The conjugate base of gloxylic acid is known as glyoxylate. This compound is an intermediate of the glyoxylate cycle, which enables organisms, such as bacteria, fungi and plants to convert fatty acids into carbohydrates. Glyoxylate is the byproduct of the amidation process in biosynthesis of several amidated peptides. The glyoxylate cycle is a metabolic pathway occurring in plants, and several microorganisms, such as E. coli and yeast. Recent research shows that it is present in vertebrates (including humans) and insects. The glyoxylate cycle allows these organisms to use fats for the synthesis of carbohydrates. [PMID: 16396466].	a-Ketoacetate; a-Ketoacetic acid; alpha-Ketoacetate; alpha-Ketoacetic acid; Formylformate; Formylformic acid; Glyoxalate; Glyoxalic acid; Glyoxylate; Glyoxylic acid; Oxalaldehydate; Oxalaldehydic acid; Oxoacetate; Oxoacetic acid; Oxoethanoate; Oxoethanoic acid		None	None	None	4.202	3.4485	6.17167	4.38975	3.57	4.891	3.9385	4.775	4.753	4.4125	3.9115	4.69225	4.10275	3.656	6.18725	5.62875	5.22325	3.003	
77.0393887_MZ	C6H6	Un	1.0	None	None	None	None	Toxic, volatile, flammable liquid hydrocarbon biproduct of coal distillation. Chronic benzene exposure produces hematotoxicity, bone marrow dysplasia (Displasia is a pre-neoplastic or pre-cancerous change). (PMID 16183116). It is used as an industrial solvent in paints, varnishes, lacquer thinners, gasoline, etc. Benzene causes central nervous system damage acutely and is carcinogenic. It was formerly used as parasiticide.	(6)Annulene; Annulene; Aromatic alkane; Benzeen; Benzen; Benzene; Benzin; Benzine; Benzinum; Benzol; Benzol 90; Benzole; Benzolene; Benzolo; Benzolum; Bicarburet of hydrogen; BNZ; Carbon oil; Coal naphtha; Cyclohexatriene; Fenzen; Mineral naphtha; Motor benzol; Phene; Phenyl hydride; Polystream; Pyrobenzol; Pyrobenzole; RNG; [6]Annulene; {[6]Annulene}  		None	None	None	3.4735	1.517	4.3685	4.266	3.291	2.68	3.3595	3.53675	1.8925	3.22675	3.48325	4.93133	3.78233	3.14225	4.43833	3.3045	4.51525	3.20825	
79.0554762_MZ	C5H5N_circa	Un	1.0	None	None	None	None	Provisional assignment. Pyridine is a clear liquid with an odor that is sour, putrid, and fish-like. It is a relatively simple heterocyclic aromatic organic compound that is structurally related to benzene, with one CH group in the six-membered ring replaced by a nitrogen atom. Pyridine is obtained from crude coal tar or is synthesized from acetaldehyde, formaldehyde and ammonia. Pyridine is often used as a denaturant for antifreeze mixtures, for ethyl alcohol, for fungicides, and as a dyeing aid for textiles. It is a harmful substance if inhaled, ingested or absorbed through the skin. In particular, it is known to reduce male fertility and is considered carcinogenic. Common symptoms of acute exposure to pyridine include: headache, coughing, asthmatic breathing, laryngitis, nausea and vomiting. -- Wikipedia.	Azabenzene; Azine; Piridina; Pirydyna; Pyridin; Tritisan  		None	None	None	4.984	4.32	5.86125	4.731	4.234	5.311	4.8195	4.8195	3.7875	4.61575	4.66825	5.3805	4.90375	4.4095	4.79475	4.82225	5.798	4.23925	
82.0291780_MZ	C5H8O_circa	Un	1.0	None	None	None	None	Provisional assignment. Methyl propenyl ketone or 3-Methyl-2-butenal	3; 3-Dimethyl-acrylaldehyde; 3; 3-Dimethylacrolein; 3-Methyl-2-butenal; 3-Methylbut-2-enal; 3-Methylcrotonaldehyde; beta; beta-Dimethylacrolein; beta; beta-Dimethylacrylic aldehyde; beta-Methylcrotonaldehyde; Prenal; Senecialdehyde; Senecioaldehyde            		None	None	None	4.4665	3.704	5.531	2.692	5.03025	2.833	4.1485	5.17125	2.98833	3.855	4.554	7.182	4.20133	5.56867	5.19767	4.078	5.0575	5.208	
86.0976230_MZ	C3H5NO2_circa	Un	1.0	None	None	None	None	Provisional assignment. Dehydroalanine (or (alpha)-(beta)-di-dehydroalanine) is an uncommon amino acid found in peptides of microbial origin (an unsaturated amino acid).	(alpha)-(beta)-di-dehydroalanine; 2-Aminoacrylate; 2-Aminoacrylic acid; a-b-Di-dehydroalanine; alpha-beta-Di-dehydroalanine; Dehydroalanine  		None	None	None	2.74767	3.685	3.962	2.88	3.82967	3.4625	2.641	3.693	3.877	3.2575	3.225	2.81533	4.088	5.1695	4.167	3.20967	4.757	
86.0976604_MZ	C3H5NO2_circa	Un	1.0	None	None	None	None	Provisional assignment. Dehydroalanine (or (alpha)-(beta)-di-dehydroalanine) is an uncommon amino acid found in peptides of microbial origin (an unsaturated amino acid).	(alpha)-(beta)-di-dehydroalanine; 2-Aminoacrylate; 2-Aminoacrylic acid; a-b-Di-dehydroalanine; alpha-beta-Di-dehydroalanine; Dehydroalanine  		None	None	None	12.898	12.3603	13.827	13.0468	12.2688	13.172	12.5495	12.4972	11.854	12.339	12.4895	13.0845	13.0288	12.498	12.8305	12.6755	13.619	12.2815	
87.0083791_MZ	C3H4O3	Un	1.0	None	None	None	None	Pyruvic acid or Malonic semialdehyde	2-Oxopropanoate; 2-Oxopropanoic acid; 2-Oxopropionate; 2-Oxopropionic acid; a-Ketopropionate; a-Ketopropionic acid; Acetylformate; Acetylformic acid; alpha-Ketopropionate; alpha-Ketopropionic acid; BTS; Pyroracemate; Pyroracemic acid; Pyruvate 		None	None	None	2.814	2.5105	2.5965	2.46775	2.1635	3.897	4.9475	2.61075	2.559	2.8495	3.80833	2.23167	3.20333	4.00525	2.783	3.75775	
87.0454396_MZ	C4H8O2	Un	1.0	None	None	None	None	Butyric acid or Isobutyric acid or Acetoin	1-Butanoate; 1-Butanoic acid; 1-Butyrate; 1-Butyric acid; 1-Propanecarboxylate; 1-Propanecarboxylic acid; Butanate; Butanic acid; Butanoate; Butanoic acid; Buttersaeure; Butyrate; Butyric acid; Ethylacetate; Ethylacetic acid; Honey robber; Kyselina maselna; N-Butanoate; N-Butanoic acid; N-Butyrate; N-Butyric acid; Propanecarboxylate; Propanecarboxylic acid; Propylformate; Propylformic acid     		None	None	None	3.035	4.3975	7.1955	7.009	4.9825	4.004	2.99033	3.39125	6.601	5.35933	2.76833	3.316	6.955	4.031	4.63625	4.47767	6.15	2.214	
88.0403068_MZ	C3H7NO2	Un	1.0	None	None	None	None	Beta-Alanine or L-Alanine or Sarcosine or D-Alanine	(2S)-2-Aminopropanoate; (2S)-2-Aminopropanoic acid; (S)-(+)-Alanine; (S)-2-amino-Propanoate; (S)-2-amino-Propanoic acid; (S)-2-Aminopropanoate; (S)-2-Aminopropanoic acid; (S)-Alanine; 2-Aminopropanoate; 2-Aminopropanoic acid; 2-Aminopropionate; 2-Aminopropionic acid; 2-Ammoniopropanoate; 2-Ammoniopropanoic acid; a-Alanine; a-Aminopropionate; a-Aminopropionic acid; Ala; Alanine; alpha-Alanine; alpha-Aminopropanoate; alpha-Aminopropanoic acid; alpha-Aminopropionate; alpha-Aminopropionic acid; L-(+)-Alanine; L-2-Aminopropanoate; L-2-Aminopropanoic acid; L-2-Aminopropionate; L-2-Aminopropionic acid; L-a-Alanine; L-a-Aminopropionate; L-a-Aminopropionic acid; L-alpha-Alanine; L-alpha-Aminopropionate; L-alpha-Aminopropionic acid		None	None	None	3.94867	3.485	3.889	3.346	4.046	4.6005	3.61725	3.35225	2.62467	3.36875	5.0475	3.132	3.47175	4.32875	2.89933	3.543	4.396	
89.0237241_MZ	C3H6O3	Un	1.0	None	None	None	None	L-Lactic acid or Hydroxypropionic acid or Glyceraldehyde or D-Lactic acid or Dihydroxyacetone	(+)-Lactate; (+)-Lactic acid; (alpha)-Lactate; (alpha)-Lactic acid; (S)-(+)-2-Hydroxypropanoate; (S)-(+)-2-Hydroxypropanoic acid; (S)-2-hydroxy-Propanoate; (S)-2-hydroxy-Propanoic acid; (S)-2-Hydroxypropanoate; (S)-2-Hydroxypropanoic acid; (S)-2-Hydroxypropionate; (S)-2-Hydroxypropionic acid; (S)-Lactate; (S)-Lactic acid; 1-Hydroxyethane 1-carboxylate; 1-Hydroxyethane 1-carboxylic acid; 1-Hydroxyethanecarboxylate; 1-Hydroxyethanecarboxylic acid; 2-Hydroxypropanoate; 2-Hydroxypropanoic acid; 2-Hydroxypropionate; a-Hydroxypropanoate; a-Hydroxypropanoic acid; a-Hydroxypropionate; a-Hydroxypropionic acid; alpha-Hydroxypropanoate; alpha-Hydroxypropanoic acid; alpha-Hydroxypropionate; alpha-Hydroxypropionic acid; L-(+)- Lactic acid; L-2-Hydroxypropanoate; L-2-Hydroxypropanoic acid; Lactate; Lactic acid; Milk acid		None	None	None	4.1675	5.214	6.06775	6.37875	4.3335	4.432	5.79175	6.11075	5.23375	5.13975	5.308	5.41225	3.7325	5.0335	6.6155	6.0705	5.7145	5.074	
91.0550749_MZ	C6H7N_circa	Un	1.0	None	None	None	None	Provisional assignment. Aniline is an organic chemical compound, specifically a primary aromatic amine. It consists of a benzene ring attached to an amino group. Aniline is oily and, although colorless, it can be slowly oxidized and resinified in air to form impurities which can give it a red-brown tint. Its boiling point is 184 degree centigrade and its melting point is -6 degree centegrade. It is a liquid at room temperature. Like most volatile amines, it possesses a somewhat unpleasant odour of rotten fish, and also has a burning aromatic taste; it is a highly acrid poison. It ignites readily, burning with a large smoky flame. Aniline reacts with strong acids to form salts containing the anilinium (or phenylammonium) ion (C6H5-NH3+), and reacts with acyl halides (such as acetyl chloride (ethanoyl chloride), CH3COCl) to form amides. The amides formed from aniline are sometimes called anilides, for example CH3-CO-NH-C6H5 is acetanilide, for which the modern name is N-phenyl ethanamide. Like phenols, aniline derivatives are highly reactive in electrophilic substitution reactions. For example, sulfonation of aniline produces sulfanilic acid, which can be converted to sulfanilamide. Sulfanilamide is one of the sulfa drugs which were widely used as antibacterial in the early 20th century. Aniline was first isolated from the destructive distillation of indigo in 1826 by Otto Unverdorben. In 1834, Friedrich Runge isolated from coal tar a substance which produced a beautiful blue color on treatment with chloride of lime; this he named kyanol or cyanol. In 1841, C. J. Fritzsche showed that by treating indigo with caustic potash it yielded an oil, which he named aniline, from the specific name of one of the indigo-yielding plants, Indigofera anil, anil being derived from the Sanskrit, dark-blue.	Aminobenzene; Aminophen; Anilin; Anilina; Aniline hydrobromide; Aniline reagent; Anyvim; Arylamine; Benzenamine; Benzeneamine; Benzidam; Cyanol; D'Aniline; Krystallin; Kyanol; Phenylamine		None	None	None	4.29733	3.1755	4.8225	4.788	2.96867	3.256	3.49325	3.6045	2.4245	3.3115	3.7105	4.22775	3.7065	3.57525	3.81075	4.155	4.75175	3.587	
91.0554960_MZ	C6H7N_circa	Un	1.0	None	None	None	None	Provisional assignment. Aniline is an organic chemical compound, specifically a primary aromatic amine. It consists of a benzene ring attached to an amino group. Aniline is oily and, although colorless, it can be slowly oxidized and resinified in air to form impurities which can give it a red-brown tint. Its boiling point is 184 degree centigrade and its melting point is -6 degree centegrade. It is a liquid at room temperature. Like most volatile amines, it possesses a somewhat unpleasant odour of rotten fish, and also has a burning aromatic taste; it is a highly acrid poison. It ignites readily, burning with a large smoky flame. Aniline reacts with strong acids to form salts containing the anilinium (or phenylammonium) ion (C6H5-NH3+), and reacts with acyl halides (such as acetyl chloride (ethanoyl chloride), CH3COCl) to form amides. The amides formed from aniline are sometimes called anilides, for example CH3-CO-NH-C6H5 is acetanilide, for which the modern name is N-phenyl ethanamide. Like phenols, aniline derivatives are highly reactive in electrophilic substitution reactions. For example, sulfonation of aniline produces sulfanilic acid, which can be converted to sulfanilamide. Sulfanilamide is one of the sulfa drugs which were widely used as antibacterial in the early 20th century. Aniline was first isolated from the destructive distillation of indigo in 1826 by Otto Unverdorben. In 1834, Friedrich Runge isolated from coal tar a substance which produced a beautiful blue color on treatment with chloride of lime; this he named kyanol or cyanol. In 1841, C. J. Fritzsche showed that by treating indigo with caustic potash it yielded an oil, which he named aniline, from the specific name of one of the indigo-yielding plants, Indigofera anil, anil being derived from the Sanskrit, dark-blue.	Aminobenzene; Aminophen; Anilin; Anilina; Aniline hydrobromide; Aniline reagent; Anyvim; Arylamine; Benzenamine; Benzeneamine; Benzidam; Cyanol; D'Aniline; Krystallin; Kyanol; Phenylamine		None	None	None	7.0855	6.38125	7.88975	7.18175	6.34475	7.161	6.79325	6.71425	5.9305	6.379	6.79625	7.2145	7.09825	6.4755	7.0055	6.75525	7.71075	6.4065	
93.0705100_MZ	C6H6O_circa	Un	1.0	None	None	None	None	Provisional assignment. Phenol, is a toxic, colourless crystalline solid with a sweet tarry odor that resembles a hospital smell. It is commonly used as an antiseptic and disinfectant. It is active against a wide range of micro-organisms including some fungi and viruses, but is only slowly effective against spores. It has been used to disinfect skin and to relieve itching. Phenol is also used in the preparation of cosmetics including sunscreens, hair dyes, and skin lightening preparations. It is also used in the production of drugs (it is the starting material in the industrial production of aspirin), weedkillers, and synthetic resins. Phenol can be found in areas with high levels of motor traffic, therefore, people living in crowded urban areas are frequently exposed to traffic-derived phenol vapor. The average (mean +/- SD) phenol concentration in urine among normal individuals living in urban areas is 7.4 +/- 2.2 mg/g of creatinine. Exposure of the skin to concentrated phenol solutions causes chemical burns which may be severe; in laboratories where it is used, it is usually recommended that polyethylene glycol solution is kept available for washing off splashes. Notwithstanding the effects of concentrated solutions, it is also used in cosmetic surgery as an exfoliant, to remove layers of dead skin (Wikipedia). In some bacteria phenol can be directly synthesized from tyrosine via the enzyme tyrosine phenol-lyase [EC:4.1.99.2].	Acide carbolique; Anbesol; Benzenol; Benzophenol; Campho-phenique cold sore gel; Campho-phenique gel; Campho-phenique liquid; Carbolic acid; Carbolic acid liquid; Carbolic oil; Carbolicum acidum; Carbolsaure; Cepastat lozenges; Cuticura pain relieving ointment; Fenol; Fenolo; Fenosmolin; Fenosmoline; Hydroxy-benzene; Hydroxybenzene; IPH; IZAL; Liquefied phenol; Liquid phenol; Liquified phenol; Monohydroxy benzene; Monohydroxybenzene; Monophenol; Oxybenzene; Paoscle; Phenic; Phenic acid; Phenic alcohol; Phenol; Phenol alcohol		None	None	None	6.53325	5.8045	7.27375	6.59425	5.789	6.822	6.2595	5.9595	5.5345	6.02925	6.1045	6.70425	6.37725	5.97575	6.385	6.36575	7.07625	5.82175	
95.0504274_MZ	H3O4P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphoric acid, also known as orthophosphoric acid or phosphoric(V) acid, is a mineral acid with the chemical formula H3PO4. Alternatively, orthophosphoric acid molecules can combine with themselves to form a variety of compounds referred to as phosphoric acids in a more general way. For a discussion of these, see Phosphoric acids and Phosphates. Appears to exist only as a food additive and produced synthetically. --Wikipedia.	Acide phosphorique (FRENCH); Acido fosforico [Italian]; Acidum phosphoricum; Diphosphate tetrasodium; Fosforzuuroplossingen [Dutch]; Marphos; NFB; Ortho- phosphoric acid; Orthophosphoric acid; Phosphoric acid (ACD/Name 4.0); Phosphorsaeure; Phosphorsaeureloesungen [German]; Sodium Pyrophosphate; Sodium pyrophosphate decahydrate; Sodium pyrophosphate decahydrate BioChemica; Sonac; Tetra-Sodium pyrophosphate; Tetrasodium pyrophosphate 10-hydrate; Tetrasodium Pyrophosphate Decahydrate; White phosphoric acid  		None	None	None	6.22775	5.47825	7.08575	6.38825	6.0015	5.767	5.8075	6.141	5.2615	5.809	5.93725	6.38	6.42075	5.88725	6.98225	6.08125	6.7765	6.5015	
96.9639928_MZ	H3O4P	Un	1.0	None	None	None	None	Phosphoric acid, also known as orthophosphoric acid or phosphoric(V) acid, is a mineral acid with the chemical formula H3PO4. Alternatively, orthophosphoric acid molecules can combine with themselves to form a variety of compounds referred to as phosphoric acids in a more general way. For a discussion of these, see Phosphoric acids and Phosphates. Appears to exist only as a food additive and produced synthetically. --Wikipedia.	Acide phosphorique (FRENCH); Acido fosforico [Italian]; Acidum phosphoricum; Diphosphate tetrasodium; Fosforzuuroplossingen [Dutch]; Marphos; NFB; Ortho- phosphoric acid; Orthophosphoric acid; Phosphoric acid (ACD/Name 4.0); Phosphorsaeure; Phosphorsaeureloesungen [German]; Sodium Pyrophosphate; Sodium pyrophosphate decahydrate; Sodium pyrophosphate decahydrate BioChemica; Sonac; Tetra-Sodium pyrophosphate; Tetrasodium pyrophosphate 10-hydrate; Tetrasodium Pyrophosphate Decahydrate; White phosphoric acid  		None	None	None	11.9937	11.5445	11.4808	11.793	11.3855	12.464	10.397	10.8287	10.746	11.4705	10.7253	11.834	11.344	10.8435	10.8698	12.2087	11.5378	10.6485	
97.1021213_MZ	C6H10O_circa	Un	1.0	None	None	None	None	Provisional assignment. Cyclohexanone is a colorless oily liquid with an odor resembling acetone and peppermint. Cyclohexanone is occasionally found as a volatile component of human urine. Biological fluids such as blood and urine have been shown to contain a large number of components, some of them volatiles (low boiling point) apparently present in all individuals, while others such are much more variable. In some cases differences up to an order of magnitude are observed. Although some of these changes may have dietary origins, others seem to be characteristic of the individual. Cyclohexanone is obtained through oxidation of cyclohexane or dehydrogenation of phenol. Approx. 95% of its manufacturing is used for the production of nylon. Information on toxicity to human beings is fragmentary. Acute exposure is characterized by irritation of the eyes, nose, and throat. In two persons, drowsiness and renal impairment were found; however, these workers were also exposed to other compounds. Hepatic disorders were found in a group of workers exposed for over five years. In animals, cyclohexanone is characterized by relatively low acute toxicity (DL50 by intragastric administration is approximately 2 g/kg body wt.). Effects on the central nervous system (CNS) were found (narcosis), as well as irritation of the eyes and skin. Following multiple administration, effects were found in the CNS, liver, and kidneys as well as irritation of the conjunctiva. Mutagenic and genotoxic effects were found, but no teratogenic effects were detected; however, there were embryotoxic effects and influence on reproduction Cyclohexanone is well absorbed through the skin, respiratory tract, and alimentary tract. The main metabolic pathway leads to cyclohexanol, which is excreted in urine coupled with glucuronic acid. A high correlation was found between the concentration of cyclohexanone in the working environment and its concentration in urine. Cyclohexanone is formed from the hydrocarbons cyclohexane and 1-, 2-, and 3-hexanol. A patient's case report documents the development of anosmia (an olfactory disorder) and rhinitis caused by occupational exposure to organic solvents, including cyclohexanone (PMID: 10476412, 16925936, 16477465).	ANON; A; Cicloesa; Cyclic ketone; Cyclohexanon; Cyclohexanon(dutch); Cyclohexa; Cyclohexa homopolymer; Cyclohexyl ketone; Cykloheksanon; Hexanon; Hytrol O; Hytrolo; Ketocyclohexane; Ketohexamethylene; Nadone; Oxocyclohexane; Pimelic ketone; Pimelin ketone; Rcra waste number U057; Sextone       		None	None	None	4.14833	3.27267	3.949	3.67767	2.76067	2.202	6.9655	3.46225	4.622	2.962	3.383	3.0385	2.6825	2.63925	4.2465	3.0205	2.05767	4.29933	
98.9621949_MZ	C6H12O_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hexanone or 4-Methylpentanal or Methyl isobutyl ketone or 2-Oxohexane or Ethyl isopropyl ketone or Hexanal	4-Methyl valeraldehyde; 4-Methyl-Valeraldehyde; 4-Methylpentanal; 4-Methylvaleraldehyde; Isocaproaldehyde: 4-methyl-Pentanal; Isohexana  		None	None	None	9.01525	8.21575	8.35475	8.61075	8.239	9.454	7.0395	7.81025	7.40425	8.385	7.56	8.7665	8.0825	7.6765	7.5835	9.2945	8.3205	7.26225	
98.9709256_MZ	C6H12O_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hexanone or 4-Methylpentanal or Methyl isobutyl ketone or 2-Oxohexane or Ethyl isopropyl ketone or Hexanal	4-Methyl valeraldehyde; 4-Methyl-Valeraldehyde; 4-Methylpentanal; 4-Methylvaleraldehyde; Isocaproaldehyde: 4-methyl-Pentanal; Isohexana  		None	None	None	3.9165	2.63575	2.74275	3.277	3.189	3.62	1.93375	2.899	2.513	2.9145	2.5385	3.8955	3.55725	2.73325	2.23075	4.57925	3.212	1.97325	
100.0771627_MZ	C5H11NO	Un	1.0	None	None	None	None	The aminoaldehydes 5-aminopentanal, derived from the oxidation of the diamines putrescine and cadaverine,is produced utilizing a copper amine oxidase (CAO) from Euphorbia characias latex and tested with in vitro cultivation of Leishmania infantum promastigotes.Whereas the aminoaldehydes derived from the oxidation of the diamines were stimulating factors for growth of Leishmania infantum promastigotes, the aldehydes derived from polyamines oxidation had a drastic inhibitory effect on the vitality and growth of these parasites. Thus, a double scenario arises, showing the use of aldehydes from diamines to obtain a large number of organisms of Leishmania infantum promastigotes to use in serological studies, whereas the aldehydes derived from polyamines could be used as a new strategy for therapeutic treatment against these parasites.	5-Amino-pentanal                 		None	None	None	12.76	12.5103	12.2183	12.7247	12.2452	13.138	11.439	11.493	11.6447	12.2083	11.5393	12.5085	12.2598	11.6667	11.8165	12.8435	12.51	11.613	
100.9331470_MZ	C4H6O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-Ketobutyric acid or Acetoacetic acid or 2-Methyl-3-oxopropanoic acid or Succinic acid semialdehyde or (S)-Methylmalonic acid semialdehyde or 4-Hydroxycrotonic acid	3-Ketobutyrate; 3-Ketobutyric acid; 3-Oxo-butanoate; 3-Oxo-butanoic acid; 3-Oxobutyrate; 3-Oxobutyric acid; Acetoacetate; Diacetate; Diacetic acid             		None	None	None	4.64933	4.0915	3.71	3.7675	3.67425	4.799	3.96167	3.99875	3.2365	4.39725	3.79	4.53575	3.45525	4.01225	4.185	4.7465	3.70325	3.117	
100.9332324_MZ	C4H6O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-Ketobutyric acid or Acetoacetic acid or 2-Methyl-3-oxopropanoic acid or Succinic acid semialdehyde or (S)-Methylmalonic acid semialdehyde or 4-Hydroxycrotonic acid	3-Ketobutyrate; 3-Ketobutyric acid; 3-Oxo-butanoate; 3-Oxo-butanoic acid; 3-Oxobutyrate; 3-Oxobutyric acid; Acetoacetate; Diacetate; Diacetic acid             		None	None	None	5.16375	6.92225	6.633	6.17025	6.51225	7.904	6.772	6.6575	6.22175	5.297	4.99325	6.13075	5.843	5.46425	6.89475	6.48525	6.382	6.43425	
100.9334543_MZ	C4H6O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-Ketobutyric acid or Acetoacetic acid or 2-Methyl-3-oxopropanoic acid or Succinic acid semialdehyde or (S)-Methylmalonic acid semialdehyde or 4-Hydroxycrotonic acid	3-Ketobutyrate; 3-Ketobutyric acid; 3-Oxo-butanoate; 3-Oxo-butanoic acid; 3-Oxobutyrate; 3-Oxobutyric acid; Acetoacetate; Diacetate; Diacetic acid             		None	None	None	6.33575	6.449	6.30675	6.50075	5.8765	6.919	6.6055	6.223	5.74525	5.52475	5.2465	5.93225	5.65325	5.412	7.17075	6.34025	5.8595	6.725	
100.9335077_MZ	C4H6O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-Ketobutyric acid or Acetoacetic acid or 2-Methyl-3-oxopropanoic acid or Succinic acid semialdehyde or (S)-Methylmalonic acid semialdehyde or 4-Hydroxycrotonic acid	3-Ketobutyrate; 3-Ketobutyric acid; 3-Oxo-butanoate; 3-Oxo-butanoic acid; 3-Oxobutyrate; 3-Oxobutyric acid; Acetoacetate; Diacetate; Diacetic acid             		None	None	None	5.45925	4.706	3.99775	5.32575	3.70267	5.294	3.86867	4.8555	4.46325	4.304	4.09325	4.81825	4.39425	4.5015	4.32725	5.274	2.99475	4.7115	
100.9335444_MZ	C4H6O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-Ketobutyric acid or Acetoacetic acid or 2-Methyl-3-oxopropanoic acid or Succinic acid semialdehyde or (S)-Methylmalonic acid semialdehyde or 4-Hydroxycrotonic acid	3-Ketobutyrate; 3-Ketobutyric acid; 3-Oxo-butanoate; 3-Oxo-butanoic acid; 3-Oxobutyrate; 3-Oxobutyric acid; Acetoacetate; Diacetate; Diacetic acid             		None	None	None	6.217	5.077	5.626	6.764	3.958	6.208	5.28175	5.78025	5.06625	5.2855	4.7955	5.629	5.85575	4.6825	6.91625	6.43525	4.62925	6.34675	
100.9603539_MZ	C4H6O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-Ketobutyric acid or Acetoacetic acid or 2-Methyl-3-oxopropanoic acid or Succinic acid semialdehyde or (S)-Methylmalonic acid semialdehyde or 4-Hydroxycrotonic acid	3-Ketobutyrate; 3-Ketobutyric acid; 3-Oxo-butanoate; 3-Oxo-butanoic acid; 3-Oxobutyrate; 3-Oxobutyric acid; Acetoacetate; Diacetate; Diacetic acid             		None	None	None	4.43225	3.948	4.2315	3.9005	3.4005	3.705	3.03767	3.45075	2.8295	3.74625	3.36325	4.30425	3.59275	3.59	3.33375	4.819	4.12375	3.34825	
101.0093602_MZ	C4H6O3	Un	1.0	None	None	None	None	Putative assignment. 2-Ketobutyric acid or Acetoacetic acid or 2-Methyl-3-oxopropanoic acid or Succinic acid semialdehyde or (S)-Methylmalonic acid semialdehyde or 4-Hydroxycrotonic acid	3-Ketobutyrate; 3-Ketobutyric acid; 3-Oxo-butanoate; 3-Oxo-butanoic acid; 3-Oxobutyrate; 3-Oxobutyric acid; Acetoacetate; Diacetate; Diacetic acid             		None	None	None	9.45675	9.11925	8.90275	9.32775	8.86475	9.979	7.84725	8.147	8.132	8.843	8.149	9.22575	8.83225	8.269	8.4025	9.599	8.95825	8.07125	
101.0241570_MZ	C4H6O3	Un	1.0	None	None	None	None	2-Ketobutyric acid or Acetoacetic acid or 2-Methyl-3-oxopropanoic acid or Succinic acid semialdehyde or (S)-Methylmalonic acid semialdehyde or 4-Hydroxycrotonic acid	3-Ketobutyrate; 3-Ketobutyric acid; 3-Oxo-butanoate; 3-Oxo-butanoic acid; 3-Oxobutyrate; 3-Oxobutyric acid; Acetoacetate; Diacetate; Diacetic acid             		None	None	None	5.4145	5.75667	2.42033	4.145	6.25633	2.365	5.238	5.62	5.07967	6.1785	4.484	5.586	5.59333	5.676	7.50767	6.135	6.495	6.13575	
101.0605010_MZ	C4H6O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-Ketobutyric acid or Acetoacetic acid or 2-Methyl-3-oxopropanoic acid or Succinic acid semialdehyde or (S)-Methylmalonic acid semialdehyde or 4-Hydroxycrotonic acid	3-Ketobutyrate; 3-Ketobutyric acid; 3-Oxo-butanoate; 3-Oxo-butanoic acid; 3-Oxobutyrate; 3-Oxobutyric acid; Acetoacetate; Diacetate; Diacetic acid             		None	None	None	4.10825	4.26367	5.40475	5.91325	3.35433	4.6665	5.064	4.57875	5.36375	3.34275	5.0635	5.5955	4.22525	4.7075	4.31075	4.09575	4.2785	
102.0563764_MZ	C4H6O3_or_C4H9NO2	Un	1.0	None	None	None	None	Dimethylglycine or Gamma-Aminobutyric acid or L-Alpha-aminobutyric acid or D-Alpha-aminobutyric acid or 2-Aminoisobutyric acid or (S)-b-aminoisobutyric acid or (R)-b-aminoisobutyric acid or 3-Aminoisobutanoic acid	(Dimethylamino)acetate; (Dimethylamino)acetic acid; 2-(Dimethylamino)acetate; 2-(Dimethylamino)acetic acid; Dimethylglycine; N; N-Dimethylaminoacetate; N; N-Dimethylaminoacetic acid; N; N-Dimethylglycine; N-Methylsarcosine N; N-dimethyl-Glycine             		None	None	None	6.90725	6.2375	7.76325	7.00575	6.431	7.007	6.75025	6.55425	5.909	6.494	6.49725	7.16975	7.1705	6.60375	7.0095	6.42425	7.46675	6.60625	
103.0555121_MZ	C3H7NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. L-Serine or D-Serine	(-)-Serine; (S)-2-amino-3-hydroxy-Propanoate; (S)-2-amino-3-hydroxy-Propanoic acid; (S)-2-Amino-3-hydroxypropanoate; (S)-2-Amino-3-hydroxypropanoic acid; (S)-a-Amino-b-hydroxypropionate; (S)-a-Amino-b-hydroxypropionic acid; (S)-alpha-Amino-beta-hydroxypropionate; (S)-alpha-Amino-beta-hydroxypropionic acid; (S)-b-Amino-3-hydroxypropionate; (S)-b-Amino-3-hydroxypropionic acid; (S)-beta-Amino-3-hydroxypropionate; (S)-beta-Amino-3-hydroxypropionic acid; (S)-Serine; 2-Amino-3-hydroxypropanoate; 2-Amino-3-hydroxypropanoic acid; 3-Hydroxy-L-Alanine; b-Hydroxy-L-alanine; beta-Hydroxy-L-alanine; beta-Hydroxyalanine; L-(-)-Serine; L-3-Hydroxy-2-aminopropionate; L-3-Hydroxy-2-aminopropionic acid; L-3-Hydroxy-alanine; L-Ser; Serine   		None	None	None	2.576	2.496	3.84725	2.071	1.8565	3.3405	3.95	1.9805	2.409	2.933	3.583	2.502	3.03167	3.845	2.923	3.59775	3.319	
104.0543697_MZ	C3H7NO3	Un	1.0	None	None	None	None	Putative assignment. L-Serine or D-Serine	(-)-Serine; (S)-2-amino-3-hydroxy-Propanoate; (S)-2-amino-3-hydroxy-Propanoic acid; (S)-2-Amino-3-hydroxypropanoate; (S)-2-Amino-3-hydroxypropanoic acid; (S)-a-Amino-b-hydroxypropionate; (S)-a-Amino-b-hydroxypropionic acid; (S)-alpha-Amino-beta-hydroxypropionate; (S)-alpha-Amino-beta-hydroxypropionic acid; (S)-b-Amino-3-hydroxypropionate; (S)-b-Amino-3-hydroxypropionic acid; (S)-beta-Amino-3-hydroxypropionate; (S)-beta-Amino-3-hydroxypropionic acid; (S)-Serine; 2-Amino-3-hydroxypropanoate; 2-Amino-3-hydroxypropanoic acid; 3-Hydroxy-L-Alanine; b-Hydroxy-L-alanine; beta-Hydroxy-L-alanine; beta-Hydroxyalanine; L-(-)-Serine; L-3-Hydroxy-2-aminopropionate; L-3-Hydroxy-2-aminopropionic acid; L-3-Hydroxy-alanine; L-Ser; Serine   		None	None	None	9.4835	8.82575	10.2758	9.472	8.91175	9.663	9.23525	9.085	8.35025	8.942	9.10225	9.689	9.68175	9.1195	9.50675	8.92325	10.0752	9.0995	
104.9646790_MZ	C3H6O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glyceric acid or L-Glyceric acid	(2S)-2; 3-dihydroxy-Propanoate; (2S)-2; 3-dihydroxy-Propanoic acid; (S)-2; 3-dihydroxy-Propanoate; (S)-2; 3-dihydroxy-Propanoic acid; (S)-2; 3-Dihydroxypropanoate; (S)-2; 3-Dihydroxypropanoic acid; (S)-Glycerate; (S)-Glyceric acid; L-Glycerate             		None	None	None	10.812	10.1678	10.1465	10.4897	10.0378	11.183	9.03575	9.797	9.443	10.394	9.6255	10.7645	10.0445	9.7015	9.57325	11.2093	10.192	9.46725	
107.0469863_MZ	C7H8O	Un	1.0	None	None	None	None	p-Cresol or m-Cresol or o-Cresol or Benzyl alcohol	1-Hydroxy-4-methylbenzene; 1-Methyl-4-hydroxybenzene; 4-(Pentafluorosulfanyl)phenol; 4-Cresol; 4-Hydroxytoluene; 4-Methyl phenol; 4-Methyl-phenol; 4-Methylphenol; p-Cresol; p-Cresylate; p-Cresylic acid; p-Hydroxytoluene; p-Kresol; p-Methyl phenol; p-Methylhydroxybenzene; p-Oxytoluene; p-Toluol; p-Tolyl alcohol; Paracresol; Paramethyl phenol  		None	None	None	6.83675	6.559	6.04675	6.222	5.3645	7.023	5.18575	5.0025	5.901	6.209	5.29525	6.1005	5.52075	5.5935	5.6785	7.31975	5.434	4.72575	
107.0481479_MZ	C7H8O	Un	1.0	None	None	None	None	p-Cresol or m-Cresol or o-Cresol or Benzyl alcohol	1-Hydroxy-4-methylbenzene; 1-Methyl-4-hydroxybenzene; 4-(Pentafluorosulfanyl)phenol; 4-Cresol; 4-Hydroxytoluene; 4-Methyl phenol; 4-Methyl-phenol; 4-Methylphenol; p-Cresol; p-Cresylate; p-Cresylic acid; p-Hydroxytoluene; p-Kresol; p-Methyl phenol; p-Methylhydroxybenzene; p-Oxytoluene; p-Toluol; p-Tolyl alcohol; Paracresol; Paramethyl phenol  		None	None	None	7.736	7.22625	8.1545	7.73675	7.1325	7.869	7.078	6.97475	6.653	7.24275	7.05325	7.85	7.547	7.0615	7.30575	7.64175	8.13625	6.93475	
107.0504285_MZ	C7H8O	Un	1.0	None	None	None	None	p-Cresol or m-Cresol or o-Cresol or Benzyl alcohol	1-Hydroxy-4-methylbenzene; 1-Methyl-4-hydroxybenzene; 4-(Pentafluorosulfanyl)phenol; 4-Cresol; 4-Hydroxytoluene; 4-Methyl phenol; 4-Methyl-phenol; 4-Methylphenol; p-Cresol; p-Cresylate; p-Cresylic acid; p-Hydroxytoluene; p-Kresol; p-Methyl phenol; p-Methylhydroxybenzene; p-Oxytoluene; p-Toluol; p-Tolyl alcohol; Paracresol; Paramethyl phenol  		None	None	None	5.57	4.1545	5.217	2.045	3.00233	4.7675	5.7965	3.1085	2.222	5.08	2.7105	7.5475	4.4495	
109.1021446_MZ	C4H10O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 2,3-Butanediol is an isomer of butanediol. The 2R,3R stereoisomer of 2,3-butanediol is produced by a variety of microorganisms, in a process known as butanediol fermentation. 2,3-Butanediol fermentation is the anaerobic fermentation of glucose with 2,3-butanediol as one of the end products. The overall stoichiometry of the reaction is 2 pyruvate + NADH --> 2CO2 + 2,3-butanediol. Butanediol fermentation is typical for Enterobacter species or microbes found in the gut. 2,3-butanediol has been identified in the sera of alcoholics and it may be a specific marker of alcohol abuse (PMID: 6139706). In humans, 2,3-butanediol is oxidized to acetyl-CoA via acetoin. 2,3-Butanediol is also found in cocoa butter.	2; 3-Butandiol; 2; 3-Butanediol; 2; 3-Butanodiol; 2; 3-Butylene glycol; 2; 3-Dihydroxybutane; Butane-2; 3-diol; D-2; 3-Butane diol; Dimethylethylene glycol 		None	None	None	4.73867	4.43175	4.13167	4.73375	4.04125	5.184	6.04425	4.495	5.13175	5.3075	5.44525	4.9135	4.5415	4.74825	6.0525	3.55825	4.0735	5.95825	
110.0348606_MZ	C4H5N3O	Un	1.0	None	None	None	None	Cytosine is a pyrimidine base that is a fundamental unit of nucleic acids. The deamination of cytosine alone is apparent and the nucleotide of cytosine is the prime mutagenic nucleotide in leukaemia and cancer.	4-Amino-2(1H)-pyrimidi; 4-Amino-2-hydroxypyrimidine; 4-Amino-2-oxo-1; 2-dihydropyrimidine; 4-Aminouracil; Cytosine; Cytosinimine  		None	None	None	5.20975	5.91867	4.998	4.896	5.477	4.99	5.1435	4.84	5.182	4.65325	4.711	5.476	6.15433	5.6515	5.32075	4.55725	4.8915	5.56475	
111.0197710_MZ	C4H4N2O2	Un	1.0	None	None	None	None	Uracil is a common naturally occurring pyrimidine found in RNA, it base pairs with adenine and is replaced by thymine in DNA. Methylation of uracil produces thymine. Uracil's use in the body is to help carry out the synthesis of many enzymes necessary for cell function through bonding with riboses and phosphates. Uracil serves as allosteric regulator and coenzyme for many important biochemical reactions. UDP and UTP regulate CPSase II activity in animals. UDP-glucose regulates the conversion of glucose to galactose in the liver and other tissues in the process of carbohydrate metabolism. Uracil is also involved in the biosynthesis of polysaccharides and the transportation of sugars containing aldehydes.	2; 4-Dihydroxypyrimidine; 2; 4-Dioxopyrimidine; 2; 4-Pyrimidinediol; 2; 4-Pyrimidinedione; Hybar X; Pirod; Pyrod; Uracil 		None	None	None	6.88467	7.3915	5.87067	6.187	7.2695	6.362	7.25325	7.88575	6.987	6.312	7.27175	7.58925	6.2265	7.61825	8.13	6.727	6.83425	8.2175	
112.0515093_MZ	C4H7N3O	Un	1.0	None	None	None	None	Creatinine or creatine anhydride, is a breakdown product of creatine phosphate in muscle. The loss of water molecule from creatine results in the formation of creatinine. Creatinine is transferred to the kidneys by blood plasma, whereupon it is eliminated from the body by glomerular filtration and partial tubular excretion. Creatinine is usually produced at a fairly constant rate by the body. Measuring serum creatinine is a simple test and it is the most commonly used indicator of renal function. A rise in blood creatinine levels is observed only with marked damage to functioning nephrons; therefore this test is not suitable for detecting early kidney disease. The typical reference range for women is considered about 45-90 umol/l, for men 60-110 umol/l. Creatine and creatinine are metabolized in the kidneys, muscle, liver and pancreas.	1-Methylglycocyamidine; 1-Methylhydantoin-2-imide; 2-Amino-1-methyl-1; 5-dihydroimidazol-4-one; 2-Amino-1-methylimidazolin-4-one; Creatine anhydride; Creatinine  		None	None	None	7.38625	5.449	9.13725	6.81875	4.7985	4.243	3.63967	4.2675	5.0735	6.8325	5.7225	5.06825	5.94675	5.29875	6.15575	5.15233	7.255	6.59525	
113.0357532_MZ	C7H14O_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-Heptanone or 4-Heptanone or Ethyl isobutyl ketone	4-Oxoheptane; Butyrone; Di-N-Propyl ketone; Dipropyl ketone; Propyl ketone               		None	None	None	5.556	6.243	7.0875	5.55525	5.1505	6.994	5.50967	5.197	5.77333	5.135	4.69367	6.55275	4.63833	3.813	5.81167	4.741	7.80267	4.683	
113.0359563_MZ	C7H14O_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-Heptanone or 4-Heptanone or Ethyl isobutyl ketone	4-Oxoheptane; Butyrone; Di-N-Propyl ketone; Dipropyl ketone; Propyl ketone               		None	None	None	8.587	9.98175	7.626	9.50175	9.76975	8.636	9.167	9.1385	9.188	9.0715	8.90425	9.578	8.847	9.75575	9.875	8.7375	9.334	9.733	
113.0359805_MZ	C7H14O_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-Heptanone or 4-Heptanone or Ethyl isobutyl ketone	4-Oxoheptane; Butyrone; Di-N-Propyl ketone; Dipropyl ketone; Propyl ketone               		None	None	None	5.82767	5.669	8.83025	7.53025	4.775	8.702	6.44667	5.86925	5.94533	7.34133	5.805	7.00467	6.55833	4.01133	4.60725	6.08725	9.228	5.1695	
113.9653869_MZ	C5H9NO2_circa	Un	1.0	None	None	None	None	Provisional assignment. L-Proline or D-Proline or Acetamidopropanal	(-)-(S)-Proline; (-)-2-Pyrrolidinecarboxylate; (-)-2-Pyrrolidinecarboxylic acid; (-)-Proline; (S)-(-)-Proline; (S)-(-)-Pyrrolidine-2-carboxylate; (S)-(-)-Pyrrolidine-2-carboxylic acid; (S)-2-Carboxypyrrolidine; (S)-2-Pyrralidinecarboxylate; (S)-2-Pyrralidinecarboxylic acid; (S)-2-Pyrrolidinecarboxylate; (S)-2-Pyrrolidinecarboxylic acid; (S)-Proline; 2-Pyrrolidinecarboxylate; 2-Pyrrolidinecarboxylic acid; Proline		None	None	None	5.22825	4.23325	4.44075	4.59075	4.04875	6.114	3.22075	4.32225	3.79825	4.752	4.03025	5.0855	3.841	4.10775	3.298	5.5395	4.3445	3.61825	
115.0399045_MZ	C4H4O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Fumaric acid or Maleic acid	(2E)-But-2-enedioate; (2E)-But-2-enedioic acid; (E)-2-Butenedioate; (E)-2-Butenedioic acid; 2-(E)-Butenedioate; 2-(E)-Butenedioic acid; Allomaleate; Allomaleic acid; Boletate; Boletic acid; FC 33; Fumarate; Fumaric acid; Lichenate; Lichenic acid; Sodium fumarate; trans-1; 2-Ethylenedicarboxylate; trans-1; 2-Ethylenedicarboxylic acid; trans-2-Butenedioate; trans-2-Butenedioic acid; trans-Butenedioate; trans-Butenedioic acid 		None	None	None	6.94275	6.6805	7.49875	7.89425	6.72575	7.585	5.92675	6.22875	7.352	7.725	6.48275	6.933	7.5975	6.277	8.257	8.0005	8.0845	4.31025	
115.0399586_MZ	C4H4O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Fumaric acid or Maleic acid	(2E)-But-2-enedioate; (2E)-But-2-enedioic acid; (E)-2-Butenedioate; (E)-2-Butenedioic acid; 2-(E)-Butenedioate; 2-(E)-Butenedioic acid; Allomaleate; Allomaleic acid; Boletate; Boletic acid; FC 33; Fumarate; Fumaric acid; Lichenate; Lichenic acid; Sodium fumarate; trans-1; 2-Ethylenedicarboxylate; trans-1; 2-Ethylenedicarboxylic acid; trans-2-Butenedioate; trans-2-Butenedioic acid; trans-Butenedioate; trans-Butenedioic acid 		None	None	None	6.33525	5.7	5.095	4.63675	6.31	3.866	6.6855	7.3275	5.599	4.653	6.54525	7.475	6.50667	6.547	7.58075	4.7555	4.56125	7.295	
115.0401433_MZ	C6H12O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Caproic acid or Isocaproic acid	1-Hexanoate; 1-Hexanoic acid; 1-Pentanecarboxylate; 1-Pentanecarboxylic acid; Butylacetate; Butylacetic acid; Caproate; Caproic acid; Capronate; Capronic acid; Hexanoate; Hexanoic acid; Hexoate; Hexoic acid; Hexylate; Hexylic acid; N-Caproate; N-Caproic acid; N-Hexanoate; N-Hexanoic acid; N-Hexoate; N-Hexoic acid; N-Hexylate; N-Hexylic acid; Pentylformate; Pentylformic acid   		None	None	None	7.995	3.40867	5.27225	4.44267	3.60225	3.732	2.90125	4.0025	2.5105	4.189	4.763	4.194	3.929	3.87075	3.5505	2.78033	3.81733	3.92025	
115.0768844_MZ	C6H12O2	Un	1.0	None	None	None	None	Caproic acid or Isocaproic acid	1-Hexanoate; 1-Hexanoic acid; 1-Pentanecarboxylate; 1-Pentanecarboxylic acid; Butylacetate; Butylacetic acid; Caproate; Caproic acid; Capronate; Capronic acid; Hexanoate; Hexanoic acid; Hexoate; Hexoic acid; Hexylate; Hexylic acid; N-Caproate; N-Caproic acid; N-Hexanoate; N-Hexanoic acid; N-Hexoate; N-Hexoic acid; N-Hexylate; N-Hexylic acid; Pentylformate; Pentylformic acid   		None	None	None	1.419	4.049	5.577	1.9735	1.492	1.589	5.526	4.95933	2.79833	4.76	1.851	1.436	
116.0714711_MZ	C5H11NO2	Un	1.0	None	None	None	None	Betaine or L-Valine or Vaporole or N-Methyl-a-aminoisobutyric acid or 5-Aminopentanoic acid	(2S)-2-Amino-3-methylbutanoate; (2S)-2-Amino-3-methylbutanoic acid; (S)-2-amino-3-methyl-Butanoate; (S)-2-amino-3-methyl-Butanoic acid; (S)-2-Amino-3-methylbutanoate; (S)-2-Amino-3-methylbutanoic acid; (S)-2-Amino-3-methylbutyrate; (S)-2-Amino-3-methylbutyric acid; (S)-a-Amino-b-methylbutyrate; (S)-a-Amino-b-methylbutyric acid; (S)-alpha-Amino-beta-methylbutyrate; (S)-alpha-Amino-beta-methylbutyric acid; (S)-Valine; 2-Amino-3-methylbutanoate; 2-Amino-3-methylbutanoic acid; 2-Amino-3-methylbutyrate; 2-Amino-3-methylbutyric acid; L-(+)-a-Aminoisovalerate; L-(+)-a-Aminoisovaleric acid; L-(+)-alpha-Aminoisovalerate; L-(+)-alpha-Aminoisovaleric acid; L-a-Amino-b-methylbutyrate; L-a-Amino-b-methylbutyric acid; L-alpha-Amino-beta-methylbutyrate; L-alpha-Amino-beta-methylbutyric acid; L-Valine; Valine    		None	None	None	5.21175	4.91075	6.81525	4.71775	4.87625	6.047	6.087	5.86875	4.44725	5.562	5.78375	6.79033	5.16825	5.552	6.56125	5.83275	6.24675	5.9065	
116.0717186_MZ	C5H11NO2	Un	1.0	None	None	None	None	Betaine or L-Valine or Vaporole or N-Methyl-a-aminoisobutyric acid or 5-Aminopentanoic acid	(2S)-2-Amino-3-methylbutanoate; (2S)-2-Amino-3-methylbutanoic acid; (S)-2-amino-3-methyl-Butanoate; (S)-2-amino-3-methyl-Butanoic acid; (S)-2-Amino-3-methylbutanoate; (S)-2-Amino-3-methylbutanoic acid; (S)-2-Amino-3-methylbutyrate; (S)-2-Amino-3-methylbutyric acid; (S)-a-Amino-b-methylbutyrate; (S)-a-Amino-b-methylbutyric acid; (S)-alpha-Amino-beta-methylbutyrate; (S)-alpha-Amino-beta-methylbutyric acid; (S)-Valine; 2-Amino-3-methylbutanoate; 2-Amino-3-methylbutanoic acid; 2-Amino-3-methylbutyrate; 2-Amino-3-methylbutyric acid; L-(+)-a-Aminoisovalerate; L-(+)-a-Aminoisovaleric acid; L-(+)-alpha-Aminoisovalerate; L-(+)-alpha-Aminoisovaleric acid; L-a-Amino-b-methylbutyrate; L-a-Amino-b-methylbutyric acid; L-alpha-Amino-beta-methylbutyrate; L-alpha-Amino-beta-methylbutyric acid; L-Valine; Valine    		None	None	None	3.88225	2.8855	4.9335	3.475	3.19433	3.103	2.1995	2.97075	3.8615	4.3495	5.715	2.2515	4.538	4.052	3.57525	2.74133	3.94967	5.55575	
116.0720206_MZ	C5H11NO2	Un	1.0	None	None	None	None	Betaine or L-Valine or Vaporole or N-Methyl-a-aminoisobutyric acid or 5-Aminopentanoic acid	(2S)-2-Amino-3-methylbutanoate; (2S)-2-Amino-3-methylbutanoic acid; (S)-2-amino-3-methyl-Butanoate; (S)-2-amino-3-methyl-Butanoic acid; (S)-2-Amino-3-methylbutanoate; (S)-2-Amino-3-methylbutanoic acid; (S)-2-Amino-3-methylbutyrate; (S)-2-Amino-3-methylbutyric acid; (S)-a-Amino-b-methylbutyrate; (S)-a-Amino-b-methylbutyric acid; (S)-alpha-Amino-beta-methylbutyrate; (S)-alpha-Amino-beta-methylbutyric acid; (S)-Valine; 2-Amino-3-methylbutanoate; 2-Amino-3-methylbutanoic acid; 2-Amino-3-methylbutyrate; 2-Amino-3-methylbutyric acid; L-(+)-a-Aminoisovalerate; L-(+)-a-Aminoisovaleric acid; L-(+)-alpha-Aminoisovalerate; L-(+)-alpha-Aminoisovaleric acid; L-a-Amino-b-methylbutyrate; L-a-Amino-b-methylbutyric acid; L-alpha-Amino-beta-methylbutyrate; L-alpha-Amino-beta-methylbutyric acid; L-Valine; Valine    		None	None	None	3.955	4.989	5.8945	5.14967	5.71	1.72333	3.50067	3.793	6.4665	5.80725	2.35033	6.9405	4.842	5.098	4.674	6.314	
116.9284432_MZ	C4H6O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Methylmalonic acid or Succinic acid or Erythrono-1,4-lactone or Threonolactone	1; 1-Ethanedicarboxylate; 1; 1-Ethanedicarboxylic acid; 2-Methylmalonate; 2-Methylmalonic acid; Isosuccinate; Isosuccinic acid; Methyl-Malonate; Methyl-Malonic acid; Methyl-Propanedioate; Methyl-Propanedioic acid; Methylmalonate; Methylmalonic acid; Methylpropanedioate; Methylpropanedioic acid 		None	None	None	5.5335	4.64675	5.3155	6.03375	4.20775	6.22	4.789	5.5005	4.75575	4.7135	4.2315	5.8055	5.42075	4.55925	6.36075	5.9565	4.58775	5.79775	
116.9284497_MZ	C4H6O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Methylmalonic acid or Succinic acid or Erythrono-1,4-lactone or Threonolactone	1; 1-Ethanedicarboxylate; 1; 1-Ethanedicarboxylic acid; 2-Methylmalonate; 2-Methylmalonic acid; Isosuccinate; Isosuccinic acid; Methyl-Malonate; Methyl-Malonic acid; Methyl-Propanedioate; Methyl-Propanedioic acid; Methylmalonate; Methylmalonic acid; Methylpropanedioate; Methylpropanedioic acid 		None	None	None	5.93675	6.01975	6.00175	6.11375	5.5085	6.128	6.066	6.0035	5.287	5.27825	5.24375	5.913	5.4645	5.19175	6.679	6.187	5.461	6.4465	
116.9285322_MZ	C4H6O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Methylmalonic acid or Succinic acid or Erythrono-1,4-lactone or Threonolactone	1; 1-Ethanedicarboxylate; 1; 1-Ethanedicarboxylic acid; 2-Methylmalonate; 2-Methylmalonic acid; Isosuccinate; Isosuccinic acid; Methyl-Malonate; Methyl-Malonic acid; Methyl-Propanedioate; Methyl-Propanedioic acid; Methylmalonate; Methylmalonic acid; Methylpropanedioate; Methylpropanedioic acid 		None	None	None	5.98325	5.30725	5.2955	5.7395	3.882	6.492	4.3	5.70175	4.824	4.99	4.964	5.72575	5.01925	5.07275	5.60325	5.88025	4.62525	5.57975	
117.0189231_MZ	C4H6O4	Un	1.0	None	None	None	None	Methylmalonic acid or Succinic acid or Erythrono-1,4-lactone or Threonolactone	1; 1-Ethanedicarboxylate; 1; 1-Ethanedicarboxylic acid; 2-Methylmalonate; 2-Methylmalonic acid; Isosuccinate; Isosuccinic acid; Methyl-Malonate; Methyl-Malonic acid; Methyl-Propanedioate; Methyl-Propanedioic acid; Methylmalonate; Methylmalonic acid; Methylpropanedioate; Methylpropanedioic acid 		None	None	None	5.528	7.25275	9.413	7.6505	7.2885	8.144	7.304	8.09	7.99925	7.87575	7.07275	8.109	7.50175	7.1035	9.4425	8.899	8.43125	6.17925	
117.0554214_MZ	C5H10O3	Un	1.0	None	None	None	None	3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid or 2-Methyl-3-hydroxybutyric acid or 2-Ethylhydracrylic acid or 2-Hydroxy-3-methylbutyric acid or 3-Hydroxy-2-methyl-[S-(R,R)]-butanoic acid or 3-Hydroxyvaleric acid or Erythronilic acid or 3-Hydroxyisovaleric acid or 2-Hydroxyvaleric acid or 2-Hydroxy-2-methylbutyric acid or 4-Hydroxyisovaleric acid	2-Hydroxy-3-methyl-Butyric acid; 2-Hydroxy-3-methylbutanoate; 2-Hydroxy-3-methylbutanoic acid; 2-Hydroxy-3-methylbutyrate; 2-Hydroxyisopentanoate; 2-Hydroxyisopentanoic acid; 2-Hydroxyisovalerate; 2-Hydroxyisovaleric acid; 2-Oxyisovalerate; 2-Oxyisovaleric acid; 3-Methyl-2-hydroxybutyrate; 3-Methyl-2-hydroxybutyric acid; A-Hydroxyisovalerate; A-Hydroxyisovaleric acid; alpha-Hydroxyisovalerate; alpha-Hydroxyisovaleric acid; DL-2-Hydroxy-3-methylbutanoate; DL-2-Hydroxy-3-methylbutanoic acid; DL-2-Hydroxyisovalerate; DL-2-Hydroxyisovaleric acid; DL-a-hydroxyisovalerate; DL-a-hydroxyisovaleric acid; DL-alpha-hydroxyisovalerate; DL-alpha-hydroxyisovaleric acid		None	None	None	3.72867	3.01033	4.43075	4.53167	2.078	4.207	4.13533	3.56125	3.30067	4.473	6.5865	4.6545	4.9025	6.41975	8.1075	2.30233	3.451	
118.0683686_MZ	C4H9NO3	Un	1.0	None	None	None	None	Putative assignment. L-Threonine or L-Homoserine or L-Allothreonine	(2S; 3R)-(-)-Threonine; (2S; 3R)-2-Amino-3-hydroxybutyrate; (2S; 3R)-2-Amino-3-hydroxybutyric acid; (R-(R*; S*))-2-Amino-3-hydroxybutanoate; (R-(R*; S*))-2-Amino-3-hydroxybutanoic acid; (S)-Threonine; 2-Amino-3-hydroxybutanoate; 2-Amino-3-hydroxybutanoic acid; 2-Amino-3-hydroxybutyrate; 2-Amino-3-hydroxybutyric acid; L-(-)-Threonine; L-2-Amino-3-hydroxybutyrate; L-2-Amino-3-hydroxybutyric acid; L-alpha-Amino-beta-hydroxybutyrate; L-alpha-Amino-beta-hydroxybutyric acid; Threonin; Threonine; [R-(R*; S*)]-2-amino-3-hydroxy-Butanoate; [R-(R*; S*)]-2-amino-3-hydroxy-Butanoic acid; [R-(R*; S*)]-2-Amino-3-hydroxybutanoate; [R-(R*; S*)]-2-Amino-3-hydroxybutanoic acid       		None	None	None	5.2095	3.846	5.51425	4.813	3.54575	4.675	4.195	4.45425	3.8365	4.069	4.2095	4.9125	4.38925	4.1165	4.0765	4.519	5.33975	3.4995	
118.0878470_MZ	C4H9NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. L-Threonine or L-Homoserine or L-Allothreonine	(2S; 3R)-(-)-Threonine; (2S; 3R)-2-Amino-3-hydroxybutyrate; (2S; 3R)-2-Amino-3-hydroxybutyric acid; (R-(R*; S*))-2-Amino-3-hydroxybutanoate; (R-(R*; S*))-2-Amino-3-hydroxybutanoic acid; (S)-Threonine; 2-Amino-3-hydroxybutanoate; 2-Amino-3-hydroxybutanoic acid; 2-Amino-3-hydroxybutyrate; 2-Amino-3-hydroxybutyric acid; L-(-)-Threonine; L-2-Amino-3-hydroxybutyrate; L-2-Amino-3-hydroxybutyric acid; L-alpha-Amino-beta-hydroxybutyrate; L-alpha-Amino-beta-hydroxybutyric acid; Threonin; Threonine; [R-(R*; S*)]-2-amino-3-hydroxy-Butanoate; [R-(R*; S*)]-2-amino-3-hydroxy-Butanoic acid; [R-(R*; S*)]-2-Amino-3-hydroxybutanoate; [R-(R*; S*)]-2-Amino-3-hydroxybutanoic acid       		None	None	None	11.5817	10.8923	12.0225	11.457	10.8282	11.54	10.9268	10.959	10.3492	10.9797	10.9163	11.586	11.455	10.9535	11.283	11.3507	11.8485	10.7845	
119.0499454_MZ	C8H8O	Un	1.0	None	None	None	None	4-Hydroxystyrene or Phenylacetaldehyde	#N/A		None	None	None	4.94	3.1545	4.60275	3.7425	4.196	5.837	7.284	4.965	2.4155	2.202	3.198	3.31275	1.9855	3.37125	3.99967	4.928	3.85467	
119.0871618_MZ	C8H8O_circa	Un	1.0	None	None	None	None	Provisional assignment. 4-Hydroxystyrene or Phenylacetaldehyde	#N/A		None	None	None	6.8915	4.70433	4.178	6.7365	4.259	6.995	3.633	5.25467	6.491	5.39625	5.29433	6.315	4.20967	6.707	5.64	3.13775	3.53833	6.3945	
120.0754413_MZ	C7H7NO	Un	1.0	None	None	None	None	Putative assignment. Benzamide is an intermediate in the Benzoate degradation via CoA ligation. Benzamides are a class of chemical compounds derived from Benzamid, the carbonic acid amide of benzoic acid. In psychiatry some substituted benzamides are therapeutically used as neuroleptics and/or antipsychotics (wikipedia).	Amid kyseliny benzoove; Amid kyseliny benzoove [Czech]; Benzamide (ACD/Name 4.0); Benzenecarboxamide; Benzoate; Benzoic acid; Benzoic acid amide; Benzoylamide; Phenyl Carboxyamide; Phenylcarboxamide; Phenylcarboxyamide; Tigan; Tigan (TN); Trimethobenzamide Hydrochloride; Trimethobenzamide hydrochloride (USP)          		None	None	None	4.31725	3.71175	3.6775	3.891	3.053	5.057	3.22875	3.73425	3.5355	3.45633	2.65125	3.79075	2.44575	2.69325	3.49275	4.6155	3.687	3.38667	
120.0820403_MZ	C7H7NO	Un	1.0	None	None	None	None	Putative assignment. Benzamide is an intermediate in the Benzoate degradation via CoA ligation. Benzamides are a class of chemical compounds derived from Benzamid, the carbonic acid amide of benzoic acid. In psychiatry some substituted benzamides are therapeutically used as neuroleptics and/or antipsychotics (wikipedia).	Amid kyseliny benzoove; Amid kyseliny benzoove [Czech]; Benzamide (ACD/Name 4.0); Benzenecarboxamide; Benzoate; Benzoic acid; Benzoic acid amide; Benzoylamide; Phenyl Carboxyamide; Phenylcarboxamide; Phenylcarboxyamide; Tigan; Tigan (TN); Trimethobenzamide Hydrochloride; Trimethobenzamide hydrochloride (USP)          		None	None	None	14.6967	14.1733	15.5372	14.8385	14.0057	14.794	14.4035	14.1847	13.631	14.0955	14.176	14.872	14.736	14.107	14.6605	14.4285	15.433	14.0433	
120.1496301_MZ	C7H7NO_circa	Un	1.0	None	None	None	None	Provisional assignment. Benzamide is an intermediate in the Benzoate degradation via CoA ligation. Benzamides are a class of chemical compounds derived from Benzamid, the carbonic acid amide of benzoic acid. In psychiatry some substituted benzamides are therapeutically used as neuroleptics and/or antipsychotics (wikipedia).	Amid kyseliny benzoove; Amid kyseliny benzoove [Czech]; Benzamide (ACD/Name 4.0); Benzenecarboxamide; Benzoate; Benzoic acid; Benzoic acid amide; Benzoylamide; Phenyl Carboxyamide; Phenylcarboxamide; Phenylcarboxyamide; Tigan; Tigan (TN); Trimethobenzamide Hydrochloride; Trimethobenzamide hydrochloride (USP)          		None	None	None	4.86867	5.75425	3.839	4.279	3.6655	4.18675	3.6495	3.90033	4.0245	5.46333	4.008	4.371	4.60425	2.93575	5.181	4.634	
121.0094974_MZ	C3H6O3S	Un	1.0	None	None	None	None	Putative assignment. 3-Mercaptolactic acid is a thiol that has been confirmed to be found in urine (PMID 8852041).	3-Mercaptolactate; b-Mercaptolactate; b-Mercaptolactic acid; beta-Mercaptolactate; beta-Mercaptolactic acid               		None	None	None	9.254	9.0285	8.83575	9.29625	8.795	9.703	7.867	8.05275	8.226	8.76275	8.06125	9.16875	8.85275	8.20075	8.42125	9.51175	8.98575	8.079	
121.0293980_MZ	C7H6O2	Un	1.0	None	None	None	None	Benzoic acid or 4-Hydroxybenzaldehyde	Benzenecarboxylate; Benzenecarboxylic acid; Benzeneformate; Benzeneformic acid; Benzenemethanoate; Benzenemethanoic acid; Benzenemethonic acid; Benzoate; Benzoic acid; Benzoic acid sodium salt; Carboxybenzene; Diacylate; Diacylic acid; Dracylate; Dracylic acid; Oracylic acid; Phenylcarboxylate; Phenylcarboxylic acid; Phenylformate; Phenylformic acid; Sodium benzoate; Sodium benzoic acid 		None	None	None	4.922	4.72267	4.31	4.08267	4.04575	5.369	4.9365	6.09225	3.6	3.91733	5.6875	5.3015	4.47975	4.192	6.2935	4.2795	3.2535	6.13325	
121.0391832_MZ	C6H6N2O	Un	1.0	None	None	None	None	Niacinamide	3-Carbamoylpyridine; 3-Pyridinecarboxamide; 3-Pyridinecarboxylic acid amide; Acid amide; Amid kyseliny nikotinove; Amide PP; Aminicotin; Amixicotyn; Amnicotin; Austrovit PP; b-Pyridinecarboxamide; Benicot; beta-Pyridinecarboxamide; Delonin Amide; Dipegyl; Dipigyl; Endobion; Factor pp; Hansamid; Inovitan PP; m-(Aminocarbonyl)pyridine; Mediatric; NAM; Nandervit-N; Niacevit; Niacinamide; Niamide; Niavit PP; Nicamide; Nicamina; Nicamindon; Nicasir; Nicobion; Nicofort; Nicogen		None	None	None	6.77525	7.09725	7.167	6.8625	7.122	8.439	5.94775	7.0815	7.24	6.0285	6.1575	7.66575	5.963	6.85175	5.327	7.745	7.671	6.12525	
121.0645256_MZ	C6H6N2O	Un	1.0	None	None	None	None	Putative assignment. Niacinamide	3-Carbamoylpyridine; 3-Pyridinecarboxamide; 3-Pyridinecarboxylic acid amide; Acid amide; Amid kyseliny nikotinove; Amide PP; Aminicotin; Amixicotyn; Amnicotin; Austrovit PP; b-Pyridinecarboxamide; Benicot; beta-Pyridinecarboxamide; Delonin Amide; Dipegyl; Dipigyl; Endobion; Factor pp; Hansamid; Inovitan PP; m-(Aminocarbonyl)pyridine; Mediatric; NAM; Nandervit-N; Niacevit; Niacinamide; Niamide; Niavit PP; Nicamide; Nicamina; Nicamindon; Nicasir; Nicobion; Nicofort; Nicogen		None	None	None	6.56025	4.81275	5.646	6.42075	5.6505	6.87	4.943	5.264	5.11175	5.99175	5.37575	6.22375	5.212	5.17425	4.972	6.85825	5.7335	5.03625	
121.0653970_MZ	C6H6N2O	Un	1.0	None	None	None	None	Putative assignment. Niacinamide	3-Carbamoylpyridine; 3-Pyridinecarboxamide; 3-Pyridinecarboxylic acid amide; Acid amide; Amid kyseliny nikotinove; Amide PP; Aminicotin; Amixicotyn; Amnicotin; Austrovit PP; b-Pyridinecarboxamide; Benicot; beta-Pyridinecarboxamide; Delonin Amide; Dipegyl; Dipigyl; Endobion; Factor pp; Hansamid; Inovitan PP; m-(Aminocarbonyl)pyridine; Mediatric; NAM; Nandervit-N; Niacevit; Niacinamide; Niamide; Niavit PP; Nicamide; Nicamina; Nicamindon; Nicasir; Nicobion; Nicofort; Nicogen		None	None	None	7.09075	5.97825	7.42225	6.6345	5.17475	7.829	6.07325	6.5255	5.77	5.34075	6.6425	6.06925	4.661	6.05525	6.19375	6.36375	5.9395	5.72325	
121.0654849_MZ	C6H6N2O	Un	1.0	None	None	None	None	Putative assignment. Niacinamide	3-Carbamoylpyridine; 3-Pyridinecarboxamide; 3-Pyridinecarboxylic acid amide; Acid amide; Amid kyseliny nikotinove; Amide PP; Aminicotin; Amixicotyn; Amnicotin; Austrovit PP; b-Pyridinecarboxamide; Benicot; beta-Pyridinecarboxamide; Delonin Amide; Dipegyl; Dipigyl; Endobion; Factor pp; Hansamid; Inovitan PP; m-(Aminocarbonyl)pyridine; Mediatric; NAM; Nandervit-N; Niacevit; Niacinamide; Niamide; Niavit PP; Nicamide; Nicamina; Nicamindon; Nicasir; Nicobion; Nicofort; Nicogen		None	None	None	6.33525	5.41175	6.83275	5.884	6.18667	8.82	6.126	6.04675	5.2795	6.1175	7.5955	7.4445	7.2065	6.32425	6.7325	8.907	7.3055	5.735	
121.0657047_MZ	C6H6N2O	Un	1.0	None	None	None	None	Putative assignment. Niacinamide	3-Carbamoylpyridine; 3-Pyridinecarboxamide; 3-Pyridinecarboxylic acid amide; Acid amide; Amid kyseliny nikotinove; Amide PP; Aminicotin; Amixicotyn; Amnicotin; Austrovit PP; b-Pyridinecarboxamide; Benicot; beta-Pyridinecarboxamide; Delonin Amide; Dipegyl; Dipigyl; Endobion; Factor pp; Hansamid; Inovitan PP; m-(Aminocarbonyl)pyridine; Mediatric; NAM; Nandervit-N; Niacevit; Niacinamide; Niamide; Niavit PP; Nicamide; Nicamina; Nicamindon; Nicasir; Nicobion; Nicofort; Nicogen		None	None	None	7.95667	5.9955	7.8465	5.31875	6.5135	8.879	6.6535	6.949	4.6115	5.25	4.22975	6.7945	4.758	6.4535	4.98225	7.35533	6.54233	5.6715	
121.1029046_MZ	C6H6N2O_circa	Un	1.0	None	None	None	None	Provisional assignment. Niacinamide	3-Carbamoylpyridine; 3-Pyridinecarboxamide; 3-Pyridinecarboxylic acid amide; Acid amide; Amid kyseliny nikotinove; Amide PP; Aminicotin; Amixicotyn; Amnicotin; Austrovit PP; b-Pyridinecarboxamide; Benicot; beta-Pyridinecarboxamide; Delonin Amide; Dipegyl; Dipigyl; Endobion; Factor pp; Hansamid; Inovitan PP; m-(Aminocarbonyl)pyridine; Mediatric; NAM; Nandervit-N; Niacevit; Niacinamide; Niamide; Niavit PP; Nicamide; Nicamina; Nicamindon; Nicasir; Nicobion; Nicofort; Nicogen		None	None	None	6.783	3.117	3.676	3.579	5.0775	2.7615	4.3235	4.118	2.875	3.588	3.5755	7.177	
122.0247102_MZ	C6H5NO2	Un	1.0	None	None	None	None	Nicotinic acid or Picolinic acid	3-Carboxylpyridine; 3-Carboxypyridine; 3-Pyridinecarboxylate; 3-Pyridinecarboxylic acid; 3-Pyridylcarboxylate; 3-Pyridylcarboxylic acid; Akotin; Apelagrin; Daskil; Efacin; Enduracin; Linic; Niac; Niacin; Niacine; Niacor; Nicacid; Nicamin; Nicangin; Nico-Span; Nicobid; Nicocap; Nicodelmine; Nicolar; Niconacid; Nicosan 3; Nicotinate; Nicotinic acid; Nicotinipca; Nicyl; Nyclin; Pellagrin; Pelonin; Slo-niacin; Wampocap		None	None	None	4.3585	4.05667	3.93475	4.32567	4.35975	2.924	4.56775	5.3205	3.70075	3.52975	4.3225	4.6	4.30967	4.16225	5.5135	3.578	3.34275	5.48225	
122.0555965_MZ	C6H5NO2	Un	1.0	None	None	None	None	Putative assignment. Nicotinic acid or Picolinic acid	3-Carboxylpyridine; 3-Carboxypyridine; 3-Pyridinecarboxylate; 3-Pyridinecarboxylic acid; 3-Pyridylcarboxylate; 3-Pyridylcarboxylic acid; Akotin; Apelagrin; Daskil; Efacin; Enduracin; Linic; Niac; Niacin; Niacine; Niacor; Nicacid; Nicamin; Nicangin; Nico-Span; Nicobid; Nicocap; Nicodelmine; Nicolar; Niconacid; Nicosan 3; Nicotinate; Nicotinic acid; Nicotinipca; Nicyl; Nyclin; Pellagrin; Pelonin; Slo-niacin; Wampocap		None	None	None	6.83025	5.42333	8.0055	6.659	4.84925	2.3615	5.339	6.8665	7.126	5.65675	6.63067	7.63333	5.304	4.14475	7.12525	5.91067	3.07275	
122.0606981_MZ	C6H5NO2	Un	1.0	None	None	None	None	Putative assignment. Nicotinic acid or Picolinic acid	3-Carboxylpyridine; 3-Carboxypyridine; 3-Pyridinecarboxylate; 3-Pyridinecarboxylic acid; 3-Pyridylcarboxylate; 3-Pyridylcarboxylic acid; Akotin; Apelagrin; Daskil; Efacin; Enduracin; Linic; Niac; Niacin; Niacine; Niacor; Nicacid; Nicamin; Nicangin; Nico-Span; Nicobid; Nicocap; Nicodelmine; Nicolar; Niconacid; Nicosan 3; Nicotinate; Nicotinic acid; Nicotinipca; Nicyl; Nyclin; Pellagrin; Pelonin; Slo-niacin; Wampocap		None	None	None	7.25725	6.43475	6.7425	6.97325	6.32325	7.823	5.79	6.30825	5.50975	6.92075	6.15925	6.73775	6.50375	5.99975	6.07475	7.28025	6.772	6.58125	
122.0609831_MZ	C6H5NO2	Un	1.0	None	None	None	None	Putative assignment. Nicotinic acid or Picolinic acid	3-Carboxylpyridine; 3-Carboxypyridine; 3-Pyridinecarboxylate; 3-Pyridinecarboxylic acid; 3-Pyridylcarboxylate; 3-Pyridylcarboxylic acid; Akotin; Apelagrin; Daskil; Efacin; Enduracin; Linic; Niac; Niacin; Niacine; Niacor; Nicacid; Nicamin; Nicangin; Nico-Span; Nicobid; Nicocap; Nicodelmine; Nicolar; Niconacid; Nicosan 3; Nicotinate; Nicotinic acid; Nicotinipca; Nicyl; Nyclin; Pellagrin; Pelonin; Slo-niacin; Wampocap		None	None	None	6.55675	5.603	5.398	6.124	5.2955	6.761	5.017	5.5125	4.91575	6.30425	5.16425	6.21675	5.0355	5.5005	5.45875	6.88625	5.00175	5.085	
122.0906511_MZ	C6H5NO2_circa	Un	1.0	None	None	None	None	Provisional assignment. Nicotinic acid or Picolinic acid	3-Carboxylpyridine; 3-Carboxypyridine; 3-Pyridinecarboxylate; 3-Pyridinecarboxylic acid; 3-Pyridylcarboxylate; 3-Pyridylcarboxylic acid; Akotin; Apelagrin; Daskil; Efacin; Enduracin; Linic; Niac; Niacin; Niacine; Niacor; Nicacid; Nicamin; Nicangin; Nico-Span; Nicobid; Nicocap; Nicodelmine; Nicolar; Niconacid; Nicosan 3; Nicotinate; Nicotinic acid; Nicotinipca; Nicyl; Nyclin; Pellagrin; Pelonin; Slo-niacin; Wampocap		None	None	None	8.15725	8.00475	7.76575	8.19225	7.14725	8.609	6.78375	6.80475	6.99125	7.54775	6.86775	7.873	7.39525	6.8355	7.097	8.3465	7.7405	6.49075	
123.0051693_MZ	C6H5NO2_circa	Un	1.0	None	None	None	None	Provisional assignment. Nicotinic acid or Picolinic acid	3-Carboxylpyridine; 3-Carboxypyridine; 3-Pyridinecarboxylate; 3-Pyridinecarboxylic acid; 3-Pyridylcarboxylate; 3-Pyridylcarboxylic acid; Akotin; Apelagrin; Daskil; Efacin; Enduracin; Linic; Niac; Niacin; Niacine; Niacor; Nicacid; Nicamin; Nicangin; Nico-Span; Nicobid; Nicocap; Nicodelmine; Nicolar; Niconacid; Nicosan 3; Nicotinate; Nicotinic acid; Nicotinipca; Nicyl; Nyclin; Pellagrin; Pelonin; Slo-niacin; Wampocap		None	None	None	7.94425	7.72925	7.45725	8.0105	7.19025	8.316	6.2865	6.802	6.72325	7.283	6.80475	7.72275	7.5045	6.7415	6.91275	8.1305	7.586	6.705	
123.0976049_MZ	C2H7NO3S_circa	Un	1.0	None	None	None	None	Provisional assignment. Taurine is a sulfur amino acid like methionine, cystine, cysteine and homocysteine. It is a lesser-known amino acid because it is not incorporated into the structural building blocks of protein. Yet taurine is an essential amino acid in pre-term and newborn infants of humans and many other species. Adults can synthesize their own taurine, yet are probably dependent in part on dietary taurine. Taurine is abundant in the brain, heart, breast, gallbladder and kidney and has important roles in health and disease in these organs. Taurine has many diverse biological functions serving as a neurotransmitter in the brain, a stabilizer of cell membranes and a facilitator in the transport of ions such as sodium, potassium, calcium and magnesium. Taurine is highly concentrated in animal and fish protein, which are good sources of dietary taurine. It can be synthesized by the body from cysteine when vitamin B6 is present. Deficiency of taurine occurs in premature infants and neonates fed formula milk, and in various disease states. Inborn errors of taurine metabolism have been described. OMIM 168605, an unusual neuropsychiatric disorder inherited in an autosomal dominant fashion through 3 generations of a family. Symptoms began late in the fifth decade in 6 affected persons and death occurred after 4 to 6 years. The earliest and most prominent symptom was mental depression not responsive to antidepressant drugs or electroconvulsive therapy. Sleep disturbances, exhaustion and marked weight loss were features. Parkinsonism developed later, and respiratory failure occurred terminally. OMIM 145350 describes congestive cardiomyopathy and markedly elevated urinary taurine levels (about 5 times normal). Other family members had late or holosystolic mitral valve prolapse and elevated urinary taurine values (about 2.5 times normal). In 2 with mitral valve prolapse, congestive cardiomyopathy eventually developed while the amounts of urinary taurine doubled. Taurine, after GABA, is the second most important inhibitory neurotransmitter in the brain. Its inhibitory effect is one source of taurine's anticonvulsant and antianxiety properties. It also lowers glutamic acid in the brain, and preliminary clinical trials suggest taurine may be useful in some forms of epilepsy. Taurine in the brain is usually associated with zinc or manganese. The amino acids alanine and glutamic acid, as well as pantothenic acid, inhibit taurine metabolism while vitamins A and B6, zinc and manganese help build taurine. Cysteine and B6 are the nutrients most directly involved in taurine synthesis. Taurine levels have been found to decrease significantly in many depressed patients. One reason that the findings are not entirely clear is because taurine is often elevated in the blood of epileptics who need it. It is often difficult to distinguish compensatory changes in human biochemistry from true metabolic or deficiency disease. Low levels of taurine are found in retinitis pigmentosa. Taurine deficiency in experimental animals produces degeneration of light-sensitive cells. Therapeutic applications of taurine to eye disease are likely to be forthcoming. Taurine has many important metabolic roles. Supplements can stimulate prolactin and insulin release. The parathyroid gland makes a peptide hormone called glutataurine (glutamic acid-taurine), which further demonstrates taurine's role in endocrinology. Taurine increases bilirubin and cholesterol excretion in bile, critical to normal gallbladder function. It seems to inhibit the effect of morphine and potentiates the effects of opiate antagonists. Low plasma taurine levels have been found in a variety of conditions, i.e., depression, hypertension, hypothyroidism, gout, institutionalized patients, infertility, obesity, kidney failure and others. (http://www.dcnutrition.com/AminoAcids/).	1-Aminoethane-2-sulfonate; 1-Aminoethane-2-sulfonic acid; 2-Aminoethanesulfonate; 2-Aminoethanesulfonic acid; 2-Aminoethylsulfonate; 2-Aminoethylsulfonic acid; 2-Sulfoethylamine; Aminoethylsulfonate; Aminoethylsulfonic acid; b-Aminoethylsulfonate; b-Aminoethylsulfonic acid; beta-Aminoethylsulfonate; beta-Aminoethylsulfonic acid; Taurine 		None	None	None	2.9705	5.5	0.174	6.076	6.18433	3.635	3.28925	4.767	6.066	5.46	2.2705	6.3705	3.6455	5.03367	2.958	5.138	3.56425	
124.0409634_MZ	C2H7NO3S	Un	1.0	None	None	None	None	Putative assignment. Taurine is a sulfur amino acid like methionine, cystine, cysteine and homocysteine. It is a lesser-known amino acid because it is not incorporated into the structural building blocks of protein. Yet taurine is an essential amino acid in pre-term and newborn infants of humans and many other species. Adults can synthesize their own taurine, yet are probably dependent in part on dietary taurine. Taurine is abundant in the brain, heart, breast, gallbladder and kidney and has important roles in health and disease in these organs. Taurine has many diverse biological functions serving as a neurotransmitter in the brain, a stabilizer of cell membranes and a facilitator in the transport of ions such as sodium, potassium, calcium and magnesium. Taurine is highly concentrated in animal and fish protein, which are good sources of dietary taurine. It can be synthesized by the body from cysteine when vitamin B6 is present. Deficiency of taurine occurs in premature infants and neonates fed formula milk, and in various disease states. Inborn errors of taurine metabolism have been described. OMIM 168605, an unusual neuropsychiatric disorder inherited in an autosomal dominant fashion through 3 generations of a family. Symptoms began late in the fifth decade in 6 affected persons and death occurred after 4 to 6 years. The earliest and most prominent symptom was mental depression not responsive to antidepressant drugs or electroconvulsive therapy. Sleep disturbances, exhaustion and marked weight loss were features. Parkinsonism developed later, and respiratory failure occurred terminally. OMIM 145350 describes congestive cardiomyopathy and markedly elevated urinary taurine levels (about 5 times normal). Other family members had late or holosystolic mitral valve prolapse and elevated urinary taurine values (about 2.5 times normal). In 2 with mitral valve prolapse, congestive cardiomyopathy eventually developed while the amounts of urinary taurine doubled. Taurine, after GABA, is the second most important inhibitory neurotransmitter in the brain. Its inhibitory effect is one source of taurine's anticonvulsant and antianxiety properties. It also lowers glutamic acid in the brain, and preliminary clinical trials suggest taurine may be useful in some forms of epilepsy. Taurine in the brain is usually associated with zinc or manganese. The amino acids alanine and glutamic acid, as well as pantothenic acid, inhibit taurine metabolism while vitamins A and B6, zinc and manganese help build taurine. Cysteine and B6 are the nutrients most directly involved in taurine synthesis. Taurine levels have been found to decrease significantly in many depressed patients. One reason that the findings are not entirely clear is because taurine is often elevated in the blood of epileptics who need it. It is often difficult to distinguish compensatory changes in human biochemistry from true metabolic or deficiency disease. Low levels of taurine are found in retinitis pigmentosa. Taurine deficiency in experimental animals produces degeneration of light-sensitive cells. Therapeutic applications of taurine to eye disease are likely to be forthcoming. Taurine has many important metabolic roles. Supplements can stimulate prolactin and insulin release. The parathyroid gland makes a peptide hormone called glutataurine (glutamic acid-taurine), which further demonstrates taurine's role in endocrinology. Taurine increases bilirubin and cholesterol excretion in bile, critical to normal gallbladder function. It seems to inhibit the effect of morphine and potentiates the effects of opiate antagonists. Low plasma taurine levels have been found in a variety of conditions, i.e., depression, hypertension, hypothyroidism, gout, institutionalized patients, infertility, obesity, kidney failure and others. (http://www.dcnutrition.com/AminoAcids/).	1-Aminoethane-2-sulfonate; 1-Aminoethane-2-sulfonic acid; 2-Aminoethanesulfonate; 2-Aminoethanesulfonic acid; 2-Aminoethylsulfonate; 2-Aminoethylsulfonic acid; 2-Sulfoethylamine; Aminoethylsulfonate; Aminoethylsulfonic acid; b-Aminoethylsulfonate; b-Aminoethylsulfonic acid; beta-Aminoethylsulfonate; beta-Aminoethylsulfonic acid; Taurine 		None	None	None	11.2008	11.2385	11.0775	11.568	11.5795	11.157	10.7985	10.9228	10.7685	11.0892	10.7952	11.3933	11.52	10.9055	11.709	10.6622	11.2725	11.572	
124.0702862_MZ	C2H7NO3S_circa	Un	1.0	None	None	None	None	Provisional assignment. Taurine is a sulfur amino acid like methionine, cystine, cysteine and homocysteine. It is a lesser-known amino acid because it is not incorporated into the structural building blocks of protein. Yet taurine is an essential amino acid in pre-term and newborn infants of humans and many other species. Adults can synthesize their own taurine, yet are probably dependent in part on dietary taurine. Taurine is abundant in the brain, heart, breast, gallbladder and kidney and has important roles in health and disease in these organs. Taurine has many diverse biological functions serving as a neurotransmitter in the brain, a stabilizer of cell membranes and a facilitator in the transport of ions such as sodium, potassium, calcium and magnesium. Taurine is highly concentrated in animal and fish protein, which are good sources of dietary taurine. It can be synthesized by the body from cysteine when vitamin B6 is present. Deficiency of taurine occurs in premature infants and neonates fed formula milk, and in various disease states. Inborn errors of taurine metabolism have been described. OMIM 168605, an unusual neuropsychiatric disorder inherited in an autosomal dominant fashion through 3 generations of a family. Symptoms began late in the fifth decade in 6 affected persons and death occurred after 4 to 6 years. The earliest and most prominent symptom was mental depression not responsive to antidepressant drugs or electroconvulsive therapy. Sleep disturbances, exhaustion and marked weight loss were features. Parkinsonism developed later, and respiratory failure occurred terminally. OMIM 145350 describes congestive cardiomyopathy and markedly elevated urinary taurine levels (about 5 times normal). Other family members had late or holosystolic mitral valve prolapse and elevated urinary taurine values (about 2.5 times normal). In 2 with mitral valve prolapse, congestive cardiomyopathy eventually developed while the amounts of urinary taurine doubled. Taurine, after GABA, is the second most important inhibitory neurotransmitter in the brain. Its inhibitory effect is one source of taurine's anticonvulsant and antianxiety properties. It also lowers glutamic acid in the brain, and preliminary clinical trials suggest taurine may be useful in some forms of epilepsy. Taurine in the brain is usually associated with zinc or manganese. The amino acids alanine and glutamic acid, as well as pantothenic acid, inhibit taurine metabolism while vitamins A and B6, zinc and manganese help build taurine. Cysteine and B6 are the nutrients most directly involved in taurine synthesis. Taurine levels have been found to decrease significantly in many depressed patients. One reason that the findings are not entirely clear is because taurine is often elevated in the blood of epileptics who need it. It is often difficult to distinguish compensatory changes in human biochemistry from true metabolic or deficiency disease. Low levels of taurine are found in retinitis pigmentosa. Taurine deficiency in experimental animals produces degeneration of light-sensitive cells. Therapeutic applications of taurine to eye disease are likely to be forthcoming. Taurine has many important metabolic roles. Supplements can stimulate prolactin and insulin release. The parathyroid gland makes a peptide hormone called glutataurine (glutamic acid-taurine), which further demonstrates taurine's role in endocrinology. Taurine increases bilirubin and cholesterol excretion in bile, critical to normal gallbladder function. It seems to inhibit the effect of morphine and potentiates the effects of opiate antagonists. Low plasma taurine levels have been found in a variety of conditions, i.e., depression, hypertension, hypothyroidism, gout, institutionalized patients, infertility, obesity, kidney failure and others. (http://www.dcnutrition.com/AminoAcids/).	1-Aminoethane-2-sulfonate; 1-Aminoethane-2-sulfonic acid; 2-Aminoethanesulfonate; 2-Aminoethanesulfonic acid; 2-Aminoethylsulfonate; 2-Aminoethylsulfonic acid; 2-Sulfoethylamine; Aminoethylsulfonate; Aminoethylsulfonic acid; b-Aminoethylsulfonate; b-Aminoethylsulfonic acid; beta-Aminoethylsulfonate; beta-Aminoethylsulfonic acid; Taurine 		None	None	None	7.3105	8.05975	7.42175	8.19575	7.7505	8.609	6.82925	6.8895	7.26875	7.76775	7.1645	8.04475	7.58575	7.17825	7.2005	8.3295	7.77025	7.31175	
125.0356015_MZ	C2H6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Isethionic acid C2H6O4S is a short chain alkane sulfonate containing hydroxy group, is a water soluble liquid used in the manufacture of mild, biodegradable and high foaming anionic surfactants which provides gentle cleansing and soft skin feel. A colorless, syrupy, strongly acidic liquid that can form detergents with oleic acid.	(2-Hydroxyethyl)sulfonate; (2-Hydroxyethyl)sulfonic acid; 2-Hydroxyethane-1-sulfonate; 2-Hydroxyethane-1-sulfonic acid; 2-Hydroxyethanesulfonate; 2-Hydroxyethanesulfonic acid; 2-Hydroxyethanesulphonate; 2-Hydroxyethanesulphonic acid; Ethanolsulfonate; Ethanolsulfonic acid; Hydroxyethylsulfonate; Hydroxyethylsulfonic acid; Isethionate; Isethionic acid; Isethionic acid sodium salt; Kyselina isethionova; Potassium 2-hydroxyethanesulfonate; Potassium isethionate; Sodium 2-hydroxyethanesulfonate; Sodium 2-hydroxyethyl sulfonate; Sodium beta-hydroxyethanesulfonate; Sodium isethionate 		None	None	None	6.54925	5.7235	4.22133	4.448	5.861	3.815	6.0635	6.697	5.684	5.73333	6.3535	6.23725	6.56233	6.93375	6.882	5.20133	5.28925	7.1915	
125.0961720_MZ	C2H6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Isethionic acid C2H6O4S is a short chain alkane sulfonate containing hydroxy group, is a water soluble liquid used in the manufacture of mild, biodegradable and high foaming anionic surfactants which provides gentle cleansing and soft skin feel. A colorless, syrupy, strongly acidic liquid that can form detergents with oleic acid.	(2-Hydroxyethyl)sulfonate; (2-Hydroxyethyl)sulfonic acid; 2-Hydroxyethane-1-sulfonate; 2-Hydroxyethane-1-sulfonic acid; 2-Hydroxyethanesulfonate; 2-Hydroxyethanesulfonic acid; 2-Hydroxyethanesulphonate; 2-Hydroxyethanesulphonic acid; Ethanolsulfonate; Ethanolsulfonic acid; Hydroxyethylsulfonate; Hydroxyethylsulfonic acid; Isethionate; Isethionic acid; Isethionic acid sodium salt; Kyselina isethionova; Potassium 2-hydroxyethanesulfonate; Potassium isethionate; Sodium 2-hydroxyethanesulfonate; Sodium 2-hydroxyethyl sulfonate; Sodium beta-hydroxyethanesulfonate; Sodium isethionate 		None	None	None	6.8945	5.9715	6.162	5.842	5.16375	5.988	6.85975	5.95	5.62925	4.30325	5.76975	5.98525	5.06275	5.322	5.55975	5.766	5.36125	6.095	
125.0973035_MZ	C2H6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Isethionic acid C2H6O4S is a short chain alkane sulfonate containing hydroxy group, is a water soluble liquid used in the manufacture of mild, biodegradable and high foaming anionic surfactants which provides gentle cleansing and soft skin feel. A colorless, syrupy, strongly acidic liquid that can form detergents with oleic acid.	(2-Hydroxyethyl)sulfonate; (2-Hydroxyethyl)sulfonic acid; 2-Hydroxyethane-1-sulfonate; 2-Hydroxyethane-1-sulfonic acid; 2-Hydroxyethanesulfonate; 2-Hydroxyethanesulfonic acid; 2-Hydroxyethanesulphonate; 2-Hydroxyethanesulphonic acid; Ethanolsulfonate; Ethanolsulfonic acid; Hydroxyethylsulfonate; Hydroxyethylsulfonic acid; Isethionate; Isethionic acid; Isethionic acid sodium salt; Kyselina isethionova; Potassium 2-hydroxyethanesulfonate; Potassium isethionate; Sodium 2-hydroxyethanesulfonate; Sodium 2-hydroxyethyl sulfonate; Sodium beta-hydroxyethanesulfonate; Sodium isethionate 		None	None	None	4.726	3.8865	4.934	3.07167	2.27967	8.6285	5.8395	4.8105	2.75	5.0175	2.67	1.8665	3.7695	6.5095	2.835	6.3805	
125.9880445_MZ	C2H6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Isethionic acid C2H6O4S is a short chain alkane sulfonate containing hydroxy group, is a water soluble liquid used in the manufacture of mild, biodegradable and high foaming anionic surfactants which provides gentle cleansing and soft skin feel. A colorless, syrupy, strongly acidic liquid that can form detergents with oleic acid.	(2-Hydroxyethyl)sulfonate; (2-Hydroxyethyl)sulfonic acid; 2-Hydroxyethane-1-sulfonate; 2-Hydroxyethane-1-sulfonic acid; 2-Hydroxyethanesulfonate; 2-Hydroxyethanesulfonic acid; 2-Hydroxyethanesulphonate; 2-Hydroxyethanesulphonic acid; Ethanolsulfonate; Ethanolsulfonic acid; Hydroxyethylsulfonate; Hydroxyethylsulfonic acid; Isethionate; Isethionic acid; Isethionic acid sodium salt; Kyselina isethionova; Potassium 2-hydroxyethanesulfonate; Potassium isethionate; Sodium 2-hydroxyethanesulfonate; Sodium 2-hydroxyethyl sulfonate; Sodium beta-hydroxyethanesulfonate; Sodium isethionate 		None	None	None	10.7627	10.3968	10.1728	10.647	10.1505	11.146	9.212	9.43675	9.504	10.133	9.404	10.4715	10.2063	9.50275	9.711	10.7937	10.3778	9.418	
126.0195138_MZ	C2H6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Isethionic acid C2H6O4S is a short chain alkane sulfonate containing hydroxy group, is a water soluble liquid used in the manufacture of mild, biodegradable and high foaming anionic surfactants which provides gentle cleansing and soft skin feel. A colorless, syrupy, strongly acidic liquid that can form detergents with oleic acid.	(2-Hydroxyethyl)sulfonate; (2-Hydroxyethyl)sulfonic acid; 2-Hydroxyethane-1-sulfonate; 2-Hydroxyethane-1-sulfonic acid; 2-Hydroxyethanesulfonate; 2-Hydroxyethanesulfonic acid; 2-Hydroxyethanesulphonate; 2-Hydroxyethanesulphonic acid; Ethanolsulfonate; Ethanolsulfonic acid; Hydroxyethylsulfonate; Hydroxyethylsulfonic acid; Isethionate; Isethionic acid; Isethionic acid sodium salt; Kyselina isethionova; Potassium 2-hydroxyethanesulfonate; Potassium isethionate; Sodium 2-hydroxyethanesulfonate; Sodium 2-hydroxyethyl sulfonate; Sodium beta-hydroxyethanesulfonate; Sodium isethionate 		None	None	None	5.8145	6.13575	5.0305	5.3575	7.9265	6.039	7.19575	8.3205	4.98925	7.0095	7.59967	8.27967	7.23967	7.212	6.8325	5.977	5.4525	6.79575	
126.0457495_MZ	C5H8N2O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Dihydrothymine is an intermediate breakdown product of thymine. Dihydropyrimidine dehydrogenase catalyzes the reduction of thymine to 5, 6-dihydrothymine then dihydropyrimidinase hydrolyzes 5, 6-dihydrothymine to N-carbamyl-b-alanine. Finally, beta-ureidopropionase catalyzes the conversion of N-carbamyl-b-alanine to beta-alanine. Patients with dihydropyrimidinase deficiency exhibit highly increased concentrations of 5, 6-dihydrouracil and 5, 6-dihydrothymine and moderately increased concentrations of uracil and thymine can be detected in urine.	5; 6-Dihydro-5-methyluracil; 5; 6-Dihydrothymine; 5-Methyl-5; 6-dihydrouracil; 5-Methyl-Hydrouracil; 5-Methyldihydropyrimidine-2; 4(1H; 3H)-dione; Dihydro-5-methyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrothymine              		None	None	None	3.91833	2.39633	4.89425	4.252	2.47825	4.719	3.04525	3.899	2.85175	3.1295	2.98375	2.9065	4.36325	3.18225	3.84075	3.06333	4.286	3.02	
126.0923116_MZ	C5H8N2O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Dihydrothymine is an intermediate breakdown product of thymine. Dihydropyrimidine dehydrogenase catalyzes the reduction of thymine to 5, 6-dihydrothymine then dihydropyrimidinase hydrolyzes 5, 6-dihydrothymine to N-carbamyl-b-alanine. Finally, beta-ureidopropionase catalyzes the conversion of N-carbamyl-b-alanine to beta-alanine. Patients with dihydropyrimidinase deficiency exhibit highly increased concentrations of 5, 6-dihydrouracil and 5, 6-dihydrothymine and moderately increased concentrations of uracil and thymine can be detected in urine.	5; 6-Dihydro-5-methyluracil; 5; 6-Dihydrothymine; 5-Methyl-5; 6-dihydrouracil; 5-Methyl-Hydrouracil; 5-Methyldihydropyrimidine-2; 4(1H; 3H)-dione; Dihydro-5-methyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrothymine              		None	None	None	4.06133	5.7405	3.76925	4.78325	0.86	3.658	3.11575	4.46825	3.55125	5.19333	3.78625	4.20425	1.5645	2.63767	7.02425	1.077	0.27725	4.67233	
127.0395575_MZ	C5H8N2O2	Un	1.0	None	None	None	None	Dihydrothymine is an intermediate breakdown product of thymine. Dihydropyrimidine dehydrogenase catalyzes the reduction of thymine to 5, 6-dihydrothymine then dihydropyrimidinase hydrolyzes 5, 6-dihydrothymine to N-carbamyl-b-alanine. Finally, beta-ureidopropionase catalyzes the conversion of N-carbamyl-b-alanine to beta-alanine. Patients with dihydropyrimidinase deficiency exhibit highly increased concentrations of 5, 6-dihydrouracil and 5, 6-dihydrothymine and moderately increased concentrations of uracil and thymine can be detected in urine.	5; 6-Dihydro-5-methyluracil; 5; 6-Dihydrothymine; 5-Methyl-5; 6-dihydrouracil; 5-Methyl-Hydrouracil; 5-Methyldihydropyrimidine-2; 4(1H; 3H)-dione; Dihydro-5-methyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrothymine              		None	None	None	8.2185	7.77	7.73175	7.254	8.61975	8.046	7.638	8.02175	6.83125	6.838	6.9135	8.33575	8.07125	7.90775	7.1815	6.54375	7.18025	6.8905	
127.0507203_MZ	C5H8N2O2	Un	1.0	None	None	None	None	Dihydrothymine is an intermediate breakdown product of thymine. Dihydropyrimidine dehydrogenase catalyzes the reduction of thymine to 5, 6-dihydrothymine then dihydropyrimidinase hydrolyzes 5, 6-dihydrothymine to N-carbamyl-b-alanine. Finally, beta-ureidopropionase catalyzes the conversion of N-carbamyl-b-alanine to beta-alanine. Patients with dihydropyrimidinase deficiency exhibit highly increased concentrations of 5, 6-dihydrouracil and 5, 6-dihydrothymine and moderately increased concentrations of uracil and thymine can be detected in urine.	5; 6-Dihydro-5-methyluracil; 5; 6-Dihydrothymine; 5-Methyl-5; 6-dihydrouracil; 5-Methyl-Hydrouracil; 5-Methyldihydropyrimidine-2; 4(1H; 3H)-dione; Dihydro-5-methyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrothymine              		None	None	None	7.5475	6.6755	9.99075	8.53475	6.4005	8.754	7.27075	7.387	7.18275	7.82125	6.98475	8.53175	6.72525	6.88175	7.47225	7.81775	8.7115	7.2425	
127.0509001_MZ	C5H8N2O2	Un	1.0	None	None	None	None	Dihydrothymine is an intermediate breakdown product of thymine. Dihydropyrimidine dehydrogenase catalyzes the reduction of thymine to 5, 6-dihydrothymine then dihydropyrimidinase hydrolyzes 5, 6-dihydrothymine to N-carbamyl-b-alanine. Finally, beta-ureidopropionase catalyzes the conversion of N-carbamyl-b-alanine to beta-alanine. Patients with dihydropyrimidinase deficiency exhibit highly increased concentrations of 5, 6-dihydrouracil and 5, 6-dihydrothymine and moderately increased concentrations of uracil and thymine can be detected in urine.	5; 6-Dihydro-5-methyluracil; 5; 6-Dihydrothymine; 5-Methyl-5; 6-dihydrouracil; 5-Methyl-Hydrouracil; 5-Methyldihydropyrimidine-2; 4(1H; 3H)-dione; Dihydro-5-methyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrothymine              		None	None	None	3.914	2.411	4.276	2.553	2.8365	2.2755	0.217	4.879	4.878	2.198	1.241	
127.0510967_MZ	C5H8N2O2	Un	1.0	None	None	None	None	Dihydrothymine is an intermediate breakdown product of thymine. Dihydropyrimidine dehydrogenase catalyzes the reduction of thymine to 5, 6-dihydrothymine then dihydropyrimidinase hydrolyzes 5, 6-dihydrothymine to N-carbamyl-b-alanine. Finally, beta-ureidopropionase catalyzes the conversion of N-carbamyl-b-alanine to beta-alanine. Patients with dihydropyrimidinase deficiency exhibit highly increased concentrations of 5, 6-dihydrouracil and 5, 6-dihydrothymine and moderately increased concentrations of uracil and thymine can be detected in urine.	5; 6-Dihydro-5-methyluracil; 5; 6-Dihydrothymine; 5-Methyl-5; 6-dihydrouracil; 5-Methyl-Hydrouracil; 5-Methyldihydropyrimidine-2; 4(1H; 3H)-dione; Dihydro-5-methyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrothymine              		None	None	None	9.78675	9.73	8.00025	8.52825	9.6665	8.18	8.855	8.751	8.876	8.7265	8.85	9.432	9.51	9.92275	9.4665	7.9585	9.0115	9.57175	
127.9779081_MZ	C6H11NO2_circa	Un	1.0	None	None	None	None	Provisional assignment. Pipecolic acid or L-Pipecolic acid or N4-Acetylaminobutanal or D-Pipecolic acid	()-Piperidine-2-carboxylic acid; (+/-)-2-Piperidinecarboxylate; (+/-)-2-Piperidinecarboxylic acid; (+/-)-Pipecolate; (+/-)-Pipecolic acid; (+/-)-Pipecolinate; (+/-)-Pipecolinic acid; (.+/-.)-2-Piperidinecarboxylic acid; (RS)-2-Piperidinecarboxylate; (RS)-2-Piperidinecarboxylic acid; .alpha.-Pipecolinic acid; 2-Carboxypiperidine; 2-Pipecolinic acid; 2-Piperidinecarboxylate; 2-Piperidinecarboxylic acid; 2-Piperidinylcarboxylic acid; a-Pipecolinate; a-Pipecolinic acid; Acide pipecolique; Acide piperidine-carboxylique-2; alpha-Pipecolinate; alpha-Pipecolinic acid; Dihydrobaikiane; DL-2-Piperidinecarboxylate; DL-2-Piperidinecarboxylic acid; DL-Homoproline; DL-Pipecolate; DL-Pipecolic acid; DL-Pipecolinate; DL-Pipecolinic acid; Hexahydro-2-picolinate; Hexahydro-2-picolinic acid; Hexahydropicolinate; Hexahydropicolinic acid; Homoproline		None	None	None	12.6698	12.1613	12.0712	12.4373	12.0212	13.083	11.0308	11.4897	11.355	12.142	11.3897	12.4945	11.988	11.4698	11.5293	12.8743	12.171	11.2965	
128.0354701_MZ	C6H11NO2	Un	1.0	None	None	None	None	Putative assignment. Pipecolic acid or L-Pipecolic acid or N4-Acetylaminobutanal or D-Pipecolic acid	()-Piperidine-2-carboxylic acid; (+/-)-2-Piperidinecarboxylate; (+/-)-2-Piperidinecarboxylic acid; (+/-)-Pipecolate; (+/-)-Pipecolic acid; (+/-)-Pipecolinate; (+/-)-Pipecolinic acid; (.+/-.)-2-Piperidinecarboxylic acid; (RS)-2-Piperidinecarboxylate; (RS)-2-Piperidinecarboxylic acid; .alpha.-Pipecolinic acid; 2-Carboxypiperidine; 2-Pipecolinic acid; 2-Piperidinecarboxylate; 2-Piperidinecarboxylic acid; 2-Piperidinylcarboxylic acid; a-Pipecolinate; a-Pipecolinic acid; Acide pipecolique; Acide piperidine-carboxylique-2; alpha-Pipecolinate; alpha-Pipecolinic acid; Dihydrobaikiane; DL-2-Piperidinecarboxylate; DL-2-Piperidinecarboxylic acid; DL-Homoproline; DL-Pipecolate; DL-Pipecolic acid; DL-Pipecolinate; DL-Pipecolinic acid; Hexahydro-2-picolinate; Hexahydro-2-picolinic acid; Hexahydropicolinate; Hexahydropicolinic acid; Homoproline		None	None	None	5.625	5.6295	6.94675	5.5055	5.62025	7.089	6.16625	7.25025	5.1625	4.99225	5.585	6.694	6.2695	5.67825	6.4275	5.5545	6.381	6.7205	
128.1085729_MZ	C6H11NO2	Un	1.0	None	None	None	None	Putative assignment. Pipecolic acid or L-Pipecolic acid or N4-Acetylaminobutanal or D-Pipecolic acid	()-Piperidine-2-carboxylic acid; (+/-)-2-Piperidinecarboxylate; (+/-)-2-Piperidinecarboxylic acid; (+/-)-Pipecolate; (+/-)-Pipecolic acid; (+/-)-Pipecolinate; (+/-)-Pipecolinic acid; (.+/-.)-2-Piperidinecarboxylic acid; (RS)-2-Piperidinecarboxylate; (RS)-2-Piperidinecarboxylic acid; .alpha.-Pipecolinic acid; 2-Carboxypiperidine; 2-Pipecolinic acid; 2-Piperidinecarboxylate; 2-Piperidinecarboxylic acid; 2-Piperidinylcarboxylic acid; a-Pipecolinate; a-Pipecolinic acid; Acide pipecolique; Acide piperidine-carboxylique-2; alpha-Pipecolinate; alpha-Pipecolinic acid; Dihydrobaikiane; DL-2-Piperidinecarboxylate; DL-2-Piperidinecarboxylic acid; DL-Homoproline; DL-Pipecolate; DL-Pipecolic acid; DL-Pipecolinate; DL-Pipecolinic acid; Hexahydro-2-picolinate; Hexahydro-2-picolinic acid; Hexahydropicolinate; Hexahydropicolinic acid; Homoproline		None	None	None	6.61975	6.15275	6.034	6.63875	6.072	7.042	5.22575	5.47625	5.44425	6.40175	5.3665	6.35825	5.7375	5.89575	5.75975	6.86725	6.45375	5.6485	
129.0553680_MZ	C6H10O3	Un	1.0	None	None	None	None	2-Methyl-3-ketovaleric acid or 3-Methyl-2-oxovaleric acid or Ketoleucine or 2-Ketohexanoic acid or Mevalonolactone or 3-Oxohexanoic acid or Adipate semialdehyde	2-Keto-4-Methylvalerate; 2-Keto-4-Methylvaleric acid; 2-Ketoisocaproate; 2-Ketoisocaproic acid; 2-Oxo-4-methylpentanoate; 2-Oxo-4-methylpentanoic acid; 2-Oxo-4-methylvalerate; 2-Oxo-4-methylvaleric acid; 2-Oxoisocaproate; 2-Oxoisocaproic acid; 2-Oxoleucine; 4-Methyl-2-oxo-Valerate; 4-Methyl-2-oxo-Valeric acid; 4-Methyl-2-oxopentanoate; 4-Methyl-2-oxopentanoic acid; a-Ketoisocaproate; a-Ketoisocaproic acid; a-Ketoisocapronate; a-Ketoisocapronic acid; a-Oxoisocaproate; a-Oxoisocaproic acid; alpha-Keto-isocaproate; alpha-Keto-isocaproic acid; alpha-Ketoisocaproate; alpha-Ketoisocaproic acid; alpha-Ketoisocapronate; alpha-Ketoisocapronic acid; alpha-Oxoisocaproate; alpha-Oxoisocaproic acid; Ketoisocaproate; Ketoisocaproic acid; Methyloxovalerate; Methyloxovaleric acid; Oxoisocaproate; Oxoisocaproic acid		None	None	None	4.286	2.3525	2.574	2.7825	3.03267	2.1	3.08625	1.931	1.89	2.30433	1.567	2.074	1.07633	3.46025	0.569	1.35433	4.232	
129.0557897_MZ	C6H10O3	Un	1.0	None	None	None	None	2-Methyl-3-ketovaleric acid or 3-Methyl-2-oxovaleric acid or Ketoleucine or 2-Ketohexanoic acid or Mevalonolactone or 3-Oxohexanoic acid or Adipate semialdehyde	2-Keto-4-Methylvalerate; 2-Keto-4-Methylvaleric acid; 2-Ketoisocaproate; 2-Ketoisocaproic acid; 2-Oxo-4-methylpentanoate; 2-Oxo-4-methylpentanoic acid; 2-Oxo-4-methylvalerate; 2-Oxo-4-methylvaleric acid; 2-Oxoisocaproate; 2-Oxoisocaproic acid; 2-Oxoleucine; 4-Methyl-2-oxo-Valerate; 4-Methyl-2-oxo-Valeric acid; 4-Methyl-2-oxopentanoate; 4-Methyl-2-oxopentanoic acid; a-Ketoisocaproate; a-Ketoisocaproic acid; a-Ketoisocapronate; a-Ketoisocapronic acid; a-Oxoisocaproate; a-Oxoisocaproic acid; alpha-Keto-isocaproate; alpha-Keto-isocaproic acid; alpha-Ketoisocaproate; alpha-Ketoisocaproic acid; alpha-Ketoisocapronate; alpha-Ketoisocapronic acid; alpha-Oxoisocaproate; alpha-Oxoisocaproic acid; Ketoisocaproate; Ketoisocaproic acid; Methyloxovalerate; Methyloxovaleric acid; Oxoisocaproate; Oxoisocaproic acid		None	None	None	9.285	7.86925	6.88675	7.0135	8.34775	7.318	8.787	9.509	7.61225	7.0875	8.5545	9.49475	7.73175	8.6465	9.575	6.95325	6.74675	9.3595	
129.0558084_MZ	C6H10O3	Un	1.0	None	None	None	None	2-Methyl-3-ketovaleric acid or 3-Methyl-2-oxovaleric acid or Ketoleucine or 2-Ketohexanoic acid or Mevalonolactone or 3-Oxohexanoic acid or Adipate semialdehyde	2-Keto-4-Methylvalerate; 2-Keto-4-Methylvaleric acid; 2-Ketoisocaproate; 2-Ketoisocaproic acid; 2-Oxo-4-methylpentanoate; 2-Oxo-4-methylpentanoic acid; 2-Oxo-4-methylvalerate; 2-Oxo-4-methylvaleric acid; 2-Oxoisocaproate; 2-Oxoisocaproic acid; 2-Oxoleucine; 4-Methyl-2-oxo-Valerate; 4-Methyl-2-oxo-Valeric acid; 4-Methyl-2-oxopentanoate; 4-Methyl-2-oxopentanoic acid; a-Ketoisocaproate; a-Ketoisocaproic acid; a-Ketoisocapronate; a-Ketoisocapronic acid; a-Oxoisocaproate; a-Oxoisocaproic acid; alpha-Keto-isocaproate; alpha-Keto-isocaproic acid; alpha-Ketoisocaproate; alpha-Ketoisocaproic acid; alpha-Ketoisocapronate; alpha-Ketoisocapronic acid; alpha-Oxoisocaproate; alpha-Oxoisocaproic acid; Ketoisocaproate; Ketoisocaproic acid; Methyloxovalerate; Methyloxovaleric acid; Oxoisocaproate; Oxoisocaproic acid		None	None	None	9.45875	8.39575	7.3865	7.54175	8.769	7.675	9.2525	9.9365	7.969	7.27625	8.7795	9.939	8.03075	8.839	10.033	7.5575	7.3765	9.683	
129.1028617_MZ	C7H14O2	Un	1.0	None	None	None	None	Heptanoic acid, also called enanthic acid, is an organic compound composed of a seven-carbon chain terminating in a carboxylic acid. It is an oily liquid with an unpleasant, rancid odor. It contributes to the odor of some rancid oils. It is slightly soluble in water, but well soluble in ethanol and ether.	1-Hexanecarboxylate; 1-Hexanecarboxylic acid; Enanthate; Enanthic acid; Enanthylate; Enanthylic acid; Heptanoate; Heptanoic acid; Heptoate; Heptoic acid; Heptylate; Heptylic acid; N-Heptanoate; N-Heptanoic acid; N-Heptoate; N-Heptoic acid; N-Heptylate; N-Heptylic acid; Oenanthate; Oenanthic acid; Oenanthylate; Oenanthylic acid 		None	None	None	3.515	1.432	1.691	2.81	1.874	0.5215	1.642	2.398	2.624	2.225	1.606	4.465	2.461	2.7335	
129.1034593_MZ	C7H14O2	Un	1.0	None	None	None	None	Heptanoic acid, also called enanthic acid, is an organic compound composed of a seven-carbon chain terminating in a carboxylic acid. It is an oily liquid with an unpleasant, rancid odor. It contributes to the odor of some rancid oils. It is slightly soluble in water, but well soluble in ethanol and ether.	1-Hexanecarboxylate; 1-Hexanecarboxylic acid; Enanthate; Enanthic acid; Enanthylate; Enanthylic acid; Heptanoate; Heptanoic acid; Heptoate; Heptoic acid; Heptylate; Heptylic acid; N-Heptanoate; N-Heptanoic acid; N-Heptoate; N-Heptoic acid; N-Heptylate; N-Heptylic acid; Oenanthate; Oenanthic acid; Oenanthylate; Oenanthylic acid 		None	None	None	1.809	2.005	1.577	1.252	2.09	4.532	3.7695	2.454	1.891	3.549	3.92	
130.0517642_MZ	C4H9N3O2	Un	1.0	None	None	None	None	Creatine or Beta-Guanidinopropionic acid	((amino(imino)methyl)(methyl)amino)acetate; ((amino(imino)methyl)(methyl)amino)acetic acid; (alpha-Methylguanido)acetate; (alpha-Methylguanido)acetic acid; Cosmocair C 100; Creatin; Creatine; Creatine hydrate; Kreatin; Krebiozon; Methylguanidoacetate; Methylguanidoacetic acid; N-(Aminoiminomethyl)-N-Methyl-Glycine; N-Methyl-N-guanylglycine; Phosphagen; [[Amino(imino)methyl](methyl)amino]acetate; [[Amino(imino)methyl](methyl)amino]acetic acid         		None	None	None	6.46125	6.1585	6.85775	7.4825	7.18075	7.692	6.29175	6.16575	6.01025	6.20675	6.0665	7.6695	7.17875	6.2	6.82725	7.55175	6.77325	6.52425	
130.0519920_MZ	C4H9N3O2	Un	1.0	None	None	None	None	Creatine or Beta-Guanidinopropionic acid	((amino(imino)methyl)(methyl)amino)acetate; ((amino(imino)methyl)(methyl)amino)acetic acid; (alpha-Methylguanido)acetate; (alpha-Methylguanido)acetic acid; Cosmocair C 100; Creatin; Creatine; Creatine hydrate; Kreatin; Krebiozon; Methylguanidoacetate; Methylguanidoacetic acid; N-(Aminoiminomethyl)-N-Methyl-Glycine; N-Methyl-N-guanylglycine; Phosphagen; [[Amino(imino)methyl](methyl)amino]acetate; [[Amino(imino)methyl](methyl)amino]acetic acid         		None	None	None	6.859	6.14075	7.36725	7.4925	6.62725	6.347	6.739	6.652	6.31175	6.90075	6.97975	7.41725	7.274	6.77475	7.07125	6.50975	7.76675	6.795	
130.0654598_MZ	C4H9N3O2	Un	1.0	None	None	None	None	Creatine or Beta-Guanidinopropionic acid	((amino(imino)methyl)(methyl)amino)acetate; ((amino(imino)methyl)(methyl)amino)acetic acid; (alpha-Methylguanido)acetate; (alpha-Methylguanido)acetic acid; Cosmocair C 100; Creatin; Creatine; Creatine hydrate; Kreatin; Krebiozon; Methylguanidoacetate; Methylguanidoacetic acid; N-(Aminoiminomethyl)-N-Methyl-Glycine; N-Methyl-N-guanylglycine; Phosphagen; [[Amino(imino)methyl](methyl)amino]acetate; [[Amino(imino)methyl](methyl)amino]acetic acid         		None	None	None	5.77633	4.3165	5.2185	5.65133	3.83867	4.22	4.99075	4.5565	3.49267	4.4	4.89325	4.677	4.76225	5.091	4.924	4.025	3.70125	
130.0866778_MZ	C6H13NO2	Un	1.0	None	None	None	None	L-Isoleucine or L-Alloisoleucine or L-Leucine or L-Norleucine or Aminocaproic acid or Beta-Leucine	(2S)-2-Amino-4-methylpentanoate; (2S)-2-Amino-4-methylpentanoic acid; (S)-(+)-Leucine; (S)-2-Amino-4-methylpentanoate; (S)-2-Amino-4-methylpentanoic acid; (S)-2-Amino-4-methylvalerate; (S)-2-Amino-4-methylvaleric acid; (S)-Leucine; 4-Methyl-L-Norvaline; L-(+)-Leucine; L-a-Aminoisocaproate; L-a-Aminoisocaproic acid; L-alpha-Aminoisocaproate; L-alpha-Aminoisocaproic acid; Leu; Leucine		None	None	None	8.712	7.826	8.0955	7.839	8.51175	8.834	7.811	8.11375	7.7385	7.91675	7.20775	7.92725	8.23325	7.6335	8.152	7.619	7.506	8.54625	
130.0874280_MZ	C6H13NO2	Un	1.0	None	None	None	None	L-Isoleucine or L-Alloisoleucine or L-Leucine or L-Norleucine or Aminocaproic acid or Beta-Leucine	(2S)-2-Amino-4-methylpentanoate; (2S)-2-Amino-4-methylpentanoic acid; (S)-(+)-Leucine; (S)-2-Amino-4-methylpentanoate; (S)-2-Amino-4-methylpentanoic acid; (S)-2-Amino-4-methylvalerate; (S)-2-Amino-4-methylvaleric acid; (S)-Leucine; 4-Methyl-L-Norvaline; L-(+)-Leucine; L-a-Aminoisocaproate; L-a-Aminoisocaproic acid; L-alpha-Aminoisocaproate; L-alpha-Aminoisocaproic acid; Leu; Leucine		None	None	None	7.9895	7.8625	9.457	8.098	7.683	8.591	8.897	9.38225	7.69275	7.669	8.58025	9.1895	8.05875	8.325	9.3545	8.70275	9.06625	8.80825	
130.9445302_MZ	C5H8O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoethyl malonic acid or Ethylmalonic acid or Glutaric acid or Methylsuccinic acid or Dimethylmalonic acid or 2-Acetolactate or (S)-2-Acetolactate	1; 1-Propanedicarboxylate; 1; 1-Propanedicarboxylic acid; a-Carboxybutyrate; a-Carboxybutyric acid; alpha-Carboxybutyrate; alpha-Carboxybutyric acid; Ethyl-Malonic acid; Ethylmalonate; Ethylmalonic acid             		None	None	None	3.81567	2.75775	5.13633	5.10725	1.96633	4.963	3.41375	3.217	3.65	3.11925	2.21333	3.86667	4.14575	2.847	4.58825	3.989	3.65633	4.248	
130.9446694_MZ	C5H8O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoethyl malonic acid or Ethylmalonic acid or Glutaric acid or Methylsuccinic acid or Dimethylmalonic acid or 2-Acetolactate or (S)-2-Acetolactate	1; 1-Propanedicarboxylate; 1; 1-Propanedicarboxylic acid; a-Carboxybutyrate; a-Carboxybutyric acid; alpha-Carboxybutyrate; alpha-Carboxybutyric acid; Ethyl-Malonic acid; Ethylmalonate; Ethylmalonic acid             		None	None	None	5.01825	4.00525	4.15625	5.1015	1.96	5.686	3.82633	4.78125	4.252	4.2315	4.3155	4.4315	3.94175	4.12575	4.99967	4.45625	3.518	4.5245	
130.9449161_MZ	C5H8O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoethyl malonic acid or Ethylmalonic acid or Glutaric acid or Methylsuccinic acid or Dimethylmalonic acid or 2-Acetolactate or (S)-2-Acetolactate	1; 1-Propanedicarboxylate; 1; 1-Propanedicarboxylic acid; a-Carboxybutyrate; a-Carboxybutyric acid; alpha-Carboxybutyrate; alpha-Carboxybutyric acid; Ethyl-Malonic acid; Ethylmalonate; Ethylmalonic acid             		None	None	None	5.4805	5.61975	5.24225	5.38275	4.684	4.924	5.45125	5.16	5.0715	4.729	4.352	4.7235	4.0005	4.342	5.44325	4.31325	4.86675	5.8225	
131.0506362_MZ	C4H8N2O3	Un	1.0	None	None	None	None	Ureidopropionic acid or L-Asparagine or Glycyl-glycine or N-Carbamoylsarcosine	(-)-Asparagine; (S)-2; 4-Diamino-4-oxobutanoate; (S)-2; 4-Diamino-4-oxobutanoic acid; (S)-Asparagine; 2-Aminosuccinamate; 2-Aminosuccinamic acid; a-Aminosuccinamate; a-Aminosuccinamic acid; Agedoite; alpha Amminosuccinamate; alpha Amminosuccinamic acid; alpha-Aminosuccinamate; alpha-Aminosuccinamic acid; Altheine; Asn; Asparagine; Asparagine acid; Asparamide; Aspartamate; Aspartamic acid; Aspartic acid amide; Aspartic acid b-amide; Aspartic acid beta amide; B2; 4-(S)-diamino-4-oxo-utanoate; B2; 4-(S)-diamino-4-oxo-utanoic acid; Crystal VI; L-2; 4-Diamino-4-oxobutanoate; L-2; 4-Diamino-4-oxobutanoic acid; L-Asparagine; L-Aspartamine; L-b-Asparagine; L-beta-Asparagine		None	None	None	10.1423	9.70475	10.7417	10.2177	9.662	10.146	9.6915	9.8485	9.1325	10.0185	9.616	10.2645	10.2262	9.5985	10.1955	9.87775	10.637	9.773	
131.0713736_MZ	C5H12N2O2	Un	1.0	None	None	None	None	Ornithine is an amino acid produced in the urea cycle by the splitting off of urea from arginine. It is a central part of the urea cycle, which allows for the disposal of excess nitrogen. L-Ornithine is also a precursor of citrulline and arginine. In order for ornithine produced in the cytosol to be converted to citrulline, it must first cross the inner mitochondrial membrane into the mitochondrial matrix where it is carbamylated by ornithine transcarbamylase. This transfer is mediated by the mitochondrial ornithine transporter (SLC25A15; AF112968; ORNT1). Mutations in the mitochondrial ornithine transporter result in hyperammonemia, hyperornithinemia, homocitrullinuria (HHH) syndrome, a disorder of the urea cycle. (PMID 16256388) The pathophysiology of the disease may involve diminished ornithine transport into mitochondria, resulting in ornithine accumulation in the cytoplasm and reduced ability to clear carbamoyl phosphate and ammonia loads. (OMIM 838970).	(+)-S-Ornithine; (S)-2; 5-Diaminopentanoate; (S)-2; 5-Diaminopentanoic acid; (S)-a; D-Diaminovalerate; (S)-a; D-Diaminovaleric acid; (S)-Ornithine; 5-Amino-L-Norvaline; L-(-)-Ornithine; L-Ornithine             		None	None	None	4.1545	5.92675	7.39225	6.423	3.656	7.80525	5.91525	6.05525	4.2785	6.327	8.387	6.48033	8.10575	9.052	9.79567	6.06725	5.17767	
132.0828865_MZ	C4H7NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. L-Aspartic acid or D-Aspartic acid or Iminodiacetate	Asp; (+)-Aspartate; (+)-Aspartic acid; (2S)-Aspartate; (2S)-Aspartic acid; (L)-Aspartate; (L)-Aspartic acid; (R)-2-aminosuccinate; (S)-(+)-Aspartate; (S)-(+)-Aspartic acid; (S)-2-aminosuccinate; (S)-2-aminosuccinic acid; (S)-amino-Butanedioate; (S)-amino-Butanedioic acid; (S)-Aminobutanedioate; (S)-Aminobutanedioic acid; (S)-Aspartate; (S)-Aspartic acid; 2-Amino-3-methylsuccinate; 2-Amino-3-methylsuccinic acid; 2-Aminosuccinate; 2-Aminosuccinic acid; alpha-Aminosuccinate; alpha-Aminosuccinic acid; Aminosuccinate; Asparagate; Asparagic acid; Asparaginate; Asparaginic acid; Asparatate; Aspartate; H-Asp-OH; L-(+)-Aspartate; L-(+)-Aspartic acid; L-Aminosuccinate		None	None	None	7.409	6.2485	7.99725	6.97175	5.65775	7.411	6.61675	6.5935	6.111	6.4745	6.66	6.94125	6.51175	6.35775	6.8555	6.88375	7.6645	5.84175	
132.1033143_MZ	C4H7NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. L-Aspartic acid or D-Aspartic acid or Iminodiacetate	Asp; (+)-Aspartate; (+)-Aspartic acid; (2S)-Aspartate; (2S)-Aspartic acid; (L)-Aspartate; (L)-Aspartic acid; (R)-2-aminosuccinate; (S)-(+)-Aspartate; (S)-(+)-Aspartic acid; (S)-2-aminosuccinate; (S)-2-aminosuccinic acid; (S)-amino-Butanedioate; (S)-amino-Butanedioic acid; (S)-Aminobutanedioate; (S)-Aminobutanedioic acid; (S)-Aspartate; (S)-Aspartic acid; 2-Amino-3-methylsuccinate; 2-Amino-3-methylsuccinic acid; 2-Aminosuccinate; 2-Aminosuccinic acid; alpha-Aminosuccinate; alpha-Aminosuccinic acid; Aminosuccinate; Asparagate; Asparagic acid; Asparaginate; Asparaginic acid; Asparatate; Aspartate; H-Asp-OH; L-(+)-Aspartate; L-(+)-Aspartic acid; L-Aminosuccinate		None	None	None	3.64733	2.45	4.55567	3.263	3.25	4.184	3.8655	3.9835	2.828	2.91	4.7275	3.41	3.7525	2.997	5.1575	4.276	3.92433	4.06525	
132.1034190_MZ	C4H7NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. L-Aspartic acid or D-Aspartic acid or Iminodiacetate	Asp; (+)-Aspartate; (+)-Aspartic acid; (2S)-Aspartate; (2S)-Aspartic acid; (L)-Aspartate; (L)-Aspartic acid; (R)-2-aminosuccinate; (S)-(+)-Aspartate; (S)-(+)-Aspartic acid; (S)-2-aminosuccinate; (S)-2-aminosuccinic acid; (S)-amino-Butanedioate; (S)-amino-Butanedioic acid; (S)-Aminobutanedioate; (S)-Aminobutanedioic acid; (S)-Aspartate; (S)-Aspartic acid; 2-Amino-3-methylsuccinate; 2-Amino-3-methylsuccinic acid; 2-Aminosuccinate; 2-Aminosuccinic acid; alpha-Aminosuccinate; alpha-Aminosuccinic acid; Aminosuccinate; Asparagate; Asparagic acid; Asparaginate; Asparaginic acid; Asparatate; Aspartate; H-Asp-OH; L-(+)-Aspartate; L-(+)-Aspartic acid; L-Aminosuccinate		None	None	None	13.4455	12.8802	14.382	13.5875	12.7928	13.708	13.094	13.063	12.395	12.8798	13.0475	13.639	13.5603	13.0337	13.3748	13.2145	14.1783	12.8328	
133.0143926_MZ	C4H6O5	Un	1.0	None	None	None	None	L-Malic acid or Malic acid	(-)-(S)-Malate; (-)-(S)-Malic acid; (-)-Hydroxysuccinate; (-)-Hydroxysuccinic acid; (-)-L-Malic acid; (-)-Malic acid; (2S)-2-Hydroxybutanedioate; (2S)-2-Hydroxybutanedioic acid; (S)-(-)-Hydroxysuccinate; (S)-(-)-Hydroxysuccinic acid; (S)-hydroxy-Butanedioate; (S)-hydroxy-Butanedioic acid; (S)-Hydroxybutanedioate; (S)-Hydroxybutanedioic acid; (S)-Malic acid; Apple acid; L-(-)-Malic acid; L-Apple acid; L-Hydroxybutanedioate; L-Hydroxybutanedioic acid; L-Hydroxysuccinate; L-Hydroxysuccinic acid; Malic acid; S-(-)-Malate; S-(-)-Malic acid; S-2-Hydroxybutanedioate; S-2-Hydroxybutanedioic acid    		None	None	None	7.624	8.6845	8.13475	7.91625	8.4895	8.064	9.08625	10.3042	9.17525	8.9445	8.22325	9.107	8.58875	9.365	10.1683	8.58825	9.31575	9.38075	
133.0327439_MZ	C5H10O4	Un	1.0	None	None	None	None	Putative assignment. 2,3-Dihydroxyvaleric acid or 1-Deoxy-D-xylulose or Deoxyribose or (R)-2,3-Dihydroxy-isovalerate or (R)-glycerol 1-acetate	2'-Deoxy-D-ribose                 		None	None	None	5.077	5.9935	4.2145	5.886	2.107	4.217	5.797	5.589	5.382	5.9825	4.65733	4.8535	4.8195	5.918	4.4025	1.028	3.075	6.2235	
133.0333676_MZ	C5H10O4	Un	1.0	None	None	None	None	Putative assignment. 2,3-Dihydroxyvaleric acid or 1-Deoxy-D-xylulose or Deoxyribose or (R)-2,3-Dihydroxy-isovalerate or (R)-glycerol 1-acetate	2'-Deoxy-D-ribose                 		None	None	None	12.7	12.0747	13.5205	12.7417	12.0618	12.764	12.3787	12.2095	11.5352	12.1565	12.2703	12.8162	12.87	12.2297	12.7828	12.084	13.2375	12.2863	
133.0349271_MZ	C5H10O4	Un	1.0	None	None	None	None	Putative assignment. 2,3-Dihydroxyvaleric acid or 1-Deoxy-D-xylulose or Deoxyribose or (R)-2,3-Dihydroxy-isovalerate or (R)-glycerol 1-acetate	2'-Deoxy-D-ribose                 		None	None	None	4.436	2.7125	3.816	3.99567	3.772	4.312	3.427	3.45125	3.409	4.49725	3.4135	4.54425	3.62	3.383	3.6785	4.75	4.05725	2.8225	
133.1027418_MZ	C5H10O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 2,3-Dihydroxyvaleric acid or 1-Deoxy-D-xylulose or Deoxyribose or (R)-2,3-Dihydroxy-isovalerate or (R)-glycerol 1-acetate	2'-Deoxy-D-ribose                 		None	None	None	5.80175	5.04675	5.6305	5.28867	4.83775	6.145	5.74275	5.2915	5.3535	5.49525	5.49575	5.52175	4.545	5.21725	4.82375	5.85825	4.93125	5.60225	
133.1027506_MZ	C5H10O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 2,3-Dihydroxyvaleric acid or 1-Deoxy-D-xylulose or Deoxyribose or (R)-2,3-Dihydroxy-isovalerate or (R)-glycerol 1-acetate	2'-Deoxy-D-ribose                 		None	None	None	4.21133	3.42767	5.30233	4.16267	3.274	4.881	5.108	4.01125	3.274	5.28967	3.6315	4.53325	5.30767	5.4595	5.74233	3.33433	3.42067	3.09267	
134.0473815_MZ	C5H5N5	Un	1.0	None	None	None	None	Adenine is a purine base. Adenine is found in both DNA and RNA. Adenine is a fundamental component of adenine nucleotides. Adenine forms adenosine, a nucleoside, when attached to ribose, and deoxyadenosine when attached to deoxyribose; it forms adenosine triphosphate (ATP), a nucleotide, when three phosphate groups are added to adenosine. Adenosine triphosphate is used in cellular metabolism as one of the basic methods of transferring chemical energy between chemical reactions. Purine inborn errors of metabolism (IEM) are serious hereditary disorders, which should be suspected in any case of neonatal fitting, failure to thrive, recurrent infections, neurological deficit, renal disease, self-mutilation and other manifestations. Investigation usually starts with uric acid (UA) determination in urine and plasma. (OMIM 300322, 229600, 603027, 232400, 232600, 232800, 201450, 220150, 232200, 162000, 164050, 278300). (PMID: 17052198, 17520339).	1; 6-Dihydro-6-iminopurine; 1H-Purin-6-amine; 1H-Purine-6-amine; 3; 6-Dihydro-6-iminopurine; 6-Amino-1H-purine; 6-Amino-3H-purine; 6-Amino-7H-purine; 6-Amino-9H-purine; 6-Amino-Purine; 6-Aminopurine; 9H-Purin-6-amine; 9H-Purin-6-yl-amin; 9H-Purin-6-ylamine; 9H-Purine-6-amine; Ade; Adenin; Adenine; Adeninimine; Vitamin B4        		None	None	None	5.016	5.123	2.3815	3.7645	0.259	2.94533	5.1195	2.092	6.449	1.72533	4.392	6.017	4.72267	3.631	3.482	
134.0608782_MZ	C5H5N5	Un	1.0	None	None	None	None	Putative assignment. Adenine is a purine base. Adenine is found in both DNA and RNA. Adenine is a fundamental component of adenine nucleotides. Adenine forms adenosine, a nucleoside, when attached to ribose, and deoxyadenosine when attached to deoxyribose; it forms adenosine triphosphate (ATP), a nucleotide, when three phosphate groups are added to adenosine. Adenosine triphosphate is used in cellular metabolism as one of the basic methods of transferring chemical energy between chemical reactions. Purine inborn errors of metabolism (IEM) are serious hereditary disorders, which should be suspected in any case of neonatal fitting, failure to thrive, recurrent infections, neurological deficit, renal disease, self-mutilation and other manifestations. Investigation usually starts with uric acid (UA) determination in urine and plasma. (OMIM 300322, 229600, 603027, 232400, 232600, 232800, 201450, 220150, 232200, 162000, 164050, 278300). (PMID: 17052198, 17520339).	1; 6-Dihydro-6-iminopurine; 1H-Purin-6-amine; 1H-Purine-6-amine; 3; 6-Dihydro-6-iminopurine; 6-Amino-1H-purine; 6-Amino-3H-purine; 6-Amino-7H-purine; 6-Amino-9H-purine; 6-Amino-Purine; 6-Aminopurine; 9H-Purin-6-amine; 9H-Purin-6-yl-amin; 9H-Purin-6-ylamine; 9H-Purine-6-amine; Ade; Adenin; Adenine; Adeninimine; Vitamin B4        		None	None	None	3.14233	4.47067	0.5975	1.4415	7.14475	3.709	2.47	4.51375	1.293	4.056	6.8365	6.384	7.9025	3.48825	2.2835	8.22775	3.7285	
134.1189639_MZ	C5H5N5_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenine is a purine base. Adenine is found in both DNA and RNA. Adenine is a fundamental component of adenine nucleotides. Adenine forms adenosine, a nucleoside, when attached to ribose, and deoxyadenosine when attached to deoxyribose; it forms adenosine triphosphate (ATP), a nucleotide, when three phosphate groups are added to adenosine. Adenosine triphosphate is used in cellular metabolism as one of the basic methods of transferring chemical energy between chemical reactions. Purine inborn errors of metabolism (IEM) are serious hereditary disorders, which should be suspected in any case of neonatal fitting, failure to thrive, recurrent infections, neurological deficit, renal disease, self-mutilation and other manifestations. Investigation usually starts with uric acid (UA) determination in urine and plasma. (OMIM 300322, 229600, 603027, 232400, 232600, 232800, 201450, 220150, 232200, 162000, 164050, 278300). (PMID: 17052198, 17520339).	1; 6-Dihydro-6-iminopurine; 1H-Purin-6-amine; 1H-Purine-6-amine; 3; 6-Dihydro-6-iminopurine; 6-Amino-1H-purine; 6-Amino-3H-purine; 6-Amino-7H-purine; 6-Amino-9H-purine; 6-Amino-Purine; 6-Aminopurine; 9H-Purin-6-amine; 9H-Purin-6-yl-amin; 9H-Purin-6-ylamine; 9H-Purine-6-amine; Ade; Adenin; Adenine; Adeninimine; Vitamin B4        		None	None	None	7.142	6.873	6.678	7.12	6.57	7.651	5.6035	5.92125	6.0785	6.5305	5.99925	7.109	6.6215	6.1395	6.14675	7.231	6.69525	5.76325	
134.1192581_MZ	C5H5N5_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenine is a purine base. Adenine is found in both DNA and RNA. Adenine is a fundamental component of adenine nucleotides. Adenine forms adenosine, a nucleoside, when attached to ribose, and deoxyadenosine when attached to deoxyribose; it forms adenosine triphosphate (ATP), a nucleotide, when three phosphate groups are added to adenosine. Adenosine triphosphate is used in cellular metabolism as one of the basic methods of transferring chemical energy between chemical reactions. Purine inborn errors of metabolism (IEM) are serious hereditary disorders, which should be suspected in any case of neonatal fitting, failure to thrive, recurrent infections, neurological deficit, renal disease, self-mutilation and other manifestations. Investigation usually starts with uric acid (UA) determination in urine and plasma. (OMIM 300322, 229600, 603027, 232400, 232600, 232800, 201450, 220150, 232200, 162000, 164050, 278300). (PMID: 17052198, 17520339).	1; 6-Dihydro-6-iminopurine; 1H-Purin-6-amine; 1H-Purine-6-amine; 3; 6-Dihydro-6-iminopurine; 6-Amino-1H-purine; 6-Amino-3H-purine; 6-Amino-7H-purine; 6-Amino-9H-purine; 6-Amino-Purine; 6-Aminopurine; 9H-Purin-6-amine; 9H-Purin-6-yl-amin; 9H-Purin-6-ylamine; 9H-Purine-6-amine; Ade; Adenin; Adenine; Adeninimine; Vitamin B4        		None	None	None	8.5755	8.238	7.799	8.39975	8.0075	8.933	6.954	7.05475	7.2765	7.697	7.053	8.10075	7.83475	7.1005	7.46175	8.46225	7.907	7.212	
135.0251791_MZ	C4H8O5	Un	1.0	None	None	None	None	Erythronic acid or Threonic acid	(R*; R*)-2; 3; 4-trihydroxy-Butanoate; (R*; R*)-2; 3; 4-trihydroxy-Butanoic acid; 2; 3; 4-Trihydroxybutanoate; 2; 3; 4-Trihydroxybutanoic acid; Erythro-2; 3; 4-Trihydroxybutyrate; Erythro-2; 3; 4-Trihydroxybutyric acid; Erythronate; Erythronic acid 		None	None	None	9.5325	9.26775	9.01275	9.56525	8.9795	10.053	8.004	8.35675	8.33925	8.95325	8.27925	9.39025	8.99175	8.402	8.49025	9.6855	9.15525	8.231	
135.0314053_MZ	C4H8O5	Un	1.0	None	None	None	None	Erythronic acid or Threonic acid	(R*; R*)-2; 3; 4-trihydroxy-Butanoate; (R*; R*)-2; 3; 4-trihydroxy-Butanoic acid; 2; 3; 4-Trihydroxybutanoate; 2; 3; 4-Trihydroxybutanoic acid; Erythro-2; 3; 4-Trihydroxybutyrate; Erythro-2; 3; 4-Trihydroxybutyric acid; Erythronate; Erythronic acid 		None	None	None	9.1745	8.69925	7.7905	7.84225	8.81775	8.384	9.0265	9.39175	8.49125	7.88275	8.80425	8.8395	7.98975	8.76075	9.69775	8.08075	8.381	9.5615	
135.1177895_MZ	C8H8O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Phenylacetic acid or 4-Hydroxyphenylacetaldehyde	2-Phenylacetate; 2-Phenylacetic acid; 2-Phenylethanoate; 2-Phenylethanoic acid; a-Toluate; a-Toluic acid; alpha-Toluate; alpha-Toluic acid; Benzeneacetate; Benzeneacetic acid; Benzylformate; Benzylformic acid; Omega-Phenylacetate; Omega-Phenylacetic acid; Phenylacetate; Phenylacetic acid; Phenylethanoate; Phenylethanoic acid; w-Phenylacetate; w-Phenylacetic acid  		None	None	None	7.3925	7.981	7.538	6.076	6.517	0.0383333	6.0175	5.11725	1.6315	5.355	3.26	2.1845	2.56	3.414	1.762	4.761	8.227	
135.1187398_MZ	C8H8O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Phenylacetic acid or 4-Hydroxyphenylacetaldehyde	2-Phenylacetate; 2-Phenylacetic acid; 2-Phenylethanoate; 2-Phenylethanoic acid; a-Toluate; a-Toluic acid; alpha-Toluate; alpha-Toluic acid; Benzeneacetate; Benzeneacetic acid; Benzylformate; Benzylformic acid; Omega-Phenylacetate; Omega-Phenylacetic acid; Phenylacetate; Phenylacetic acid; Phenylethanoate; Phenylethanoic acid; w-Phenylacetate; w-Phenylacetic acid  		None	None	None	5.31333	4.059	5.88967	5.1975	4.20075	4.616	3.152	3.124	4.7105	3.3675	2.436	2.89075	6.2255	3.55233	4.2985	3.82233	
136.0390976_MZ	C7H7NO2	Un	1.0	None	None	None	None	Trigonelline or 2-Aminobenzoic acid or p-Aminobenzoic acid or 3-Pyridylacetic acid or m-Aminobenzoic acid	1-Methyl-3-pyridiniumcarboxylate; 1-Methylpyridinio-3-carboxylate; 3-Carboxy-1-methyl-Pyridinium hydroxide inner salt; 3-Carboxy-1-methylpyridinium hydroxide inner salt; Betain nicotinate; Betaine nicotinate; Caffearin; Caffearine; Coffearin; Coffearine; Gynesine; N'-Methylnicotinate; N'-Methylnicotinic acid; N-Methylnicotinate; N-Methylnicotinic acid; Nicotinic acid N-methylbetaine; Trigenelline; Trigenolline; Trigonellin; Trigonelline  		None	None	None	3.8955	2.057	3.6795	3.4075	2.476	4.079	3.179	3.2115	4.364	2.741	3.6135	2.111	3.508	3.7465	4.297	1.85	2.2065	
136.0634941_MZ	C7H7NO2	Un	1.0	None	None	None	None	Putative assignment. Trigonelline or 2-Aminobenzoic acid or p-Aminobenzoic acid or 3-Pyridylacetic acid or m-Aminobenzoic acid	1-Methyl-3-pyridiniumcarboxylate; 1-Methylpyridinio-3-carboxylate; 3-Carboxy-1-methyl-Pyridinium hydroxide inner salt; 3-Carboxy-1-methylpyridinium hydroxide inner salt; Betain nicotinate; Betaine nicotinate; Caffearin; Caffearine; Coffearin; Coffearine; Gynesine; N'-Methylnicotinate; N'-Methylnicotinic acid; N-Methylnicotinate; N-Methylnicotinic acid; Nicotinic acid N-methylbetaine; Trigenelline; Trigenolline; Trigonellin; Trigonelline  		None	None	None	6.503	7.24575	9.9915	10.6855	7.477	7.895	9.03875	6.27275	8.58525	8.42525	7.80325	8.50975	8.85875	8.72825	11.073	8.95575	9.06725	7.2915	
136.0772896_MZ	C7H7NO2	Un	1.0	None	None	None	None	Putative assignment. Trigonelline or 2-Aminobenzoic acid or p-Aminobenzoic acid or 3-Pyridylacetic acid or m-Aminobenzoic acid	1-Methyl-3-pyridiniumcarboxylate; 1-Methylpyridinio-3-carboxylate; 3-Carboxy-1-methyl-Pyridinium hydroxide inner salt; 3-Carboxy-1-methylpyridinium hydroxide inner salt; Betain nicotinate; Betaine nicotinate; Caffearin; Caffearine; Coffearin; Coffearine; Gynesine; N'-Methylnicotinate; N'-Methylnicotinic acid; N-Methylnicotinate; N-Methylnicotinic acid; Nicotinic acid N-methylbetaine; Trigenelline; Trigenolline; Trigonellin; Trigonelline  		None	None	None	12.466	11.955	13.329	12.597	11.8272	12.596	12.2135	12.025	11.4353	11.9025	12.0183	12.6718	12.5212	11.97	12.4923	12.139	13.1763	11.8678	
136.1074789_MZ	C7H7NO2_circa	Un	1.0	None	None	None	None	Provisional assignment. Trigonelline or 2-Aminobenzoic acid or p-Aminobenzoic acid or 3-Pyridylacetic acid or m-Aminobenzoic acid	1-Methyl-3-pyridiniumcarboxylate; 1-Methylpyridinio-3-carboxylate; 3-Carboxy-1-methyl-Pyridinium hydroxide inner salt; 3-Carboxy-1-methylpyridinium hydroxide inner salt; Betain nicotinate; Betaine nicotinate; Caffearin; Caffearine; Coffearin; Coffearine; Gynesine; N'-Methylnicotinate; N'-Methylnicotinic acid; N-Methylnicotinate; N-Methylnicotinic acid; Nicotinic acid N-methylbetaine; Trigenelline; Trigenolline; Trigonellin; Trigonelline  		None	None	None	10.0437	9.80725	9.69775	10.0343	9.137	10.476	8.665	8.59575	8.8275	9.37025	8.701	9.70225	9.24775	8.7345	9.02	10.1643	9.583	8.50075	
137.0234716_MZ	C6H6N2O2	Un	1.0	None	None	None	None	Urocanic acid or Nicotinamide N-oxide	3-(1H-Imidazol-4-yl)-2-propenoate; 3-(1H-Imidazol-4-yl)-2-propenoic acid; 3-(1H-Imidazol-4-yl)acrylate; 3-(1H-Imidazol-4-yl)acrylic acid; 3-(4-Imidazolyl)acrylate; 3-(4-Imidazolyl)acrylic acid; 5-Imidazoleacrylate; 5-Imidazoleacrylic acid; Imidazole-4-acrylate; Imidazole-4-acrylic acid; Imidazoleacrylic acid; Urocanate; Urocanic acid           		None	None	None	5.153	4.03275	6.51275	4.0235	2.70567	5.319	3.0705	4.72475	3.4395	3.56325	3.596	3.632	3.49167	2.83825	4.84375	4.47575	4.16675	3.13725	
137.0244358_MZ	C6H6N2O2	Un	1.0	None	None	None	None	Urocanic acid or Nicotinamide N-oxide	3-(1H-Imidazol-4-yl)-2-propenoate; 3-(1H-Imidazol-4-yl)-2-propenoic acid; 3-(1H-Imidazol-4-yl)acrylate; 3-(1H-Imidazol-4-yl)acrylic acid; 3-(4-Imidazolyl)acrylate; 3-(4-Imidazolyl)acrylic acid; 5-Imidazoleacrylate; 5-Imidazoleacrylic acid; Imidazole-4-acrylate; Imidazole-4-acrylic acid; Imidazoleacrylic acid; Urocanate; Urocanic acid           		None	None	None	3.926	1.9715	4.589	1.95533	1.542	2.319	5.5775	1.093	2.817	3.619	1.59	1.692	7.2025	1.0785	3.18267	
137.0358745_MZ	C6H6N2O2	Un	1.0	None	None	None	None	Urocanic acid or Nicotinamide N-oxide	3-(1H-Imidazol-4-yl)-2-propenoate; 3-(1H-Imidazol-4-yl)-2-propenoic acid; 3-(1H-Imidazol-4-yl)acrylate; 3-(1H-Imidazol-4-yl)acrylic acid; 3-(4-Imidazolyl)acrylate; 3-(4-Imidazolyl)acrylic acid; 5-Imidazoleacrylate; 5-Imidazoleacrylic acid; Imidazole-4-acrylate; Imidazole-4-acrylic acid; Imidazoleacrylic acid; Urocanate; Urocanic acid           		None	None	None	3.97075	4.21	4.997	3.75067	5.374	6.395	5.00667	5.16575	4.638	3.5185	3.50667	4.95333	1.654	3.33875	4.037	5.8245	4.91875	3.646	
137.0473207_MZ	C6H6N2O2	Un	1.0	None	None	None	None	Urocanic acid or Nicotinamide N-oxide	3-(1H-Imidazol-4-yl)-2-propenoate; 3-(1H-Imidazol-4-yl)-2-propenoic acid; 3-(1H-Imidazol-4-yl)acrylate; 3-(1H-Imidazol-4-yl)acrylic acid; 3-(4-Imidazolyl)acrylate; 3-(4-Imidazolyl)acrylic acid; 5-Imidazoleacrylate; 5-Imidazoleacrylic acid; Imidazole-4-acrylate; Imidazole-4-acrylic acid; Imidazoleacrylic acid; Urocanate; Urocanic acid           		None	None	None	10.6698	13.5112	12.6175	13.0805	13.4458	12.852	13.1322	12.8165	12.9563	12.7013	12.9073	13.115	13.288	13.2487	13.5747	12.3357	13.246	13.4045	
137.0476383_MZ	C6H6N2O2	Un	1.0	None	None	None	None	Urocanic acid or Nicotinamide N-oxide	3-(1H-Imidazol-4-yl)-2-propenoate; 3-(1H-Imidazol-4-yl)-2-propenoic acid; 3-(1H-Imidazol-4-yl)acrylate; 3-(1H-Imidazol-4-yl)acrylic acid; 3-(4-Imidazolyl)acrylate; 3-(4-Imidazolyl)acrylic acid; 5-Imidazoleacrylate; 5-Imidazoleacrylic acid; Imidazole-4-acrylate; Imidazole-4-acrylic acid; Imidazoleacrylic acid; Urocanate; Urocanic acid           		None	None	None	9.10125	7.9335	11.8042	10.6125	8.92175	9.847	7.1965	9.728	8.2865	10.6982	8.57825	9.72025	9.0515	8.3065	10.318	9.0305	10.4333	10.272	
137.0477999_MZ	C6H6N2O2	Un	1.0	None	None	None	None	Urocanic acid or Nicotinamide N-oxide	3-(1H-Imidazol-4-yl)-2-propenoate; 3-(1H-Imidazol-4-yl)-2-propenoic acid; 3-(1H-Imidazol-4-yl)acrylate; 3-(1H-Imidazol-4-yl)acrylic acid; 3-(4-Imidazolyl)acrylate; 3-(4-Imidazolyl)acrylic acid; 5-Imidazoleacrylate; 5-Imidazoleacrylic acid; Imidazole-4-acrylate; Imidazole-4-acrylic acid; Imidazoleacrylic acid; Urocanate; Urocanic acid           		None	None	None	7.21925	9.516	10.41	9.7115	8.25575	8.519	6.49625	8.785	8.05625	9.056	8.73425	7.32475	8.75875	7.10925	8.15425	6.6695	9.88875	8.27675	
137.0478861_MZ	C8H10O2	Un	1.0	None	None	None	None	Tyrosol is a phenolic compound present in two of the traditional components of the Mediterranean diet: wine and virgin olive oil. The presence of tyrosol has been described in red and white wines. Tyrosol is also present in vermouth and beer. Tyrosol has been shown to be able to exert antioxidant activity in vitro studies. Oxidation of low-density lipoprotein (LDL) appears to occur predominantly in arterial intimae in microdomains sequestered from antioxidants of plasma. The antioxidant content of the LDL particle is critical for its protection. The ability of tyrosol to bind human LDL has been reported. The bioavailability of tyrosol in humans from virgin olive oil in its natural form has been demonstrated. Urinary tyrosol increases, reaching a peak at 0-4 h after virgin olive oil administration. Men and women show a different pattern of urinary excretion of tyrosol. Moreover, tyrosol is absorbed in a dose-dependent manner after sustained and moderate doses of virgin olive oil. Tyrosol from wine or virgin olive oil could exert beneficial effects on human health in vivo if its biological properties are confirmed. (PMID 15134375).	2-(4-Hydroxyphenyl)ethanol; 2-(p-Hydroxyphenyl)ethanol; 4-(2-Hydroxyethyl)phenol; 4-Hydroxybenzeneethanol; 4-Hydroxyphenethyl alcohol; 4-Hydroxyphenylethanol; 4-Hydroxyphenylethyl alcohol; b-(4-Hydroxyphenyl)ethanol; b-(p-Hydroxyphenyl)ethanol; beta-(4-Hydroxyphenyl)ethanol; beta-(p-Hydroxyphenyl)ethanol; p-Hydroxyphenethyl alcohol; p-Hydroxyphenylethyl alcohol; p-Thyrosol; p-Tyrosol; Tyrosol		None	None	None	4.2645	3.095	3.731	4.19533	2.873	3.31375	4.91775	2.7925	3.32167	4.036	4.0025	3.00367	3.75933	4.4085	3.50767	4.66	3.68775	
137.0608253_MZ	C8H10O2	Un	1.0	None	None	None	None	Tyrosol is a phenolic compound present in two of the traditional components of the Mediterranean diet: wine and virgin olive oil. The presence of tyrosol has been described in red and white wines. Tyrosol is also present in vermouth and beer. Tyrosol has been shown to be able to exert antioxidant activity in vitro studies. Oxidation of low-density lipoprotein (LDL) appears to occur predominantly in arterial intimae in microdomains sequestered from antioxidants of plasma. The antioxidant content of the LDL particle is critical for its protection. The ability of tyrosol to bind human LDL has been reported. The bioavailability of tyrosol in humans from virgin olive oil in its natural form has been demonstrated. Urinary tyrosol increases, reaching a peak at 0-4 h after virgin olive oil administration. Men and women show a different pattern of urinary excretion of tyrosol. Moreover, tyrosol is absorbed in a dose-dependent manner after sustained and moderate doses of virgin olive oil. Tyrosol from wine or virgin olive oil could exert beneficial effects on human health in vivo if its biological properties are confirmed. (PMID 15134375).	2-(4-Hydroxyphenyl)ethanol; 2-(p-Hydroxyphenyl)ethanol; 4-(2-Hydroxyethyl)phenol; 4-Hydroxybenzeneethanol; 4-Hydroxyphenethyl alcohol; 4-Hydroxyphenylethanol; 4-Hydroxyphenylethyl alcohol; b-(4-Hydroxyphenyl)ethanol; b-(p-Hydroxyphenyl)ethanol; beta-(4-Hydroxyphenyl)ethanol; beta-(p-Hydroxyphenyl)ethanol; p-Hydroxyphenethyl alcohol; p-Hydroxyphenylethyl alcohol; p-Thyrosol; p-Tyrosol; Tyrosol		None	None	None	5.14333	3.437	6.31633	4.404	2.663	4.123	5.05025	4.69575	2.1375	3.251	5.09233	5.825	4.7125	2.951	6.4405	1.0515	
137.0611528_MZ	C8H10O2	Un	1.0	None	None	None	None	Tyrosol is a phenolic compound present in two of the traditional components of the Mediterranean diet: wine and virgin olive oil. The presence of tyrosol has been described in red and white wines. Tyrosol is also present in vermouth and beer. Tyrosol has been shown to be able to exert antioxidant activity in vitro studies. Oxidation of low-density lipoprotein (LDL) appears to occur predominantly in arterial intimae in microdomains sequestered from antioxidants of plasma. The antioxidant content of the LDL particle is critical for its protection. The ability of tyrosol to bind human LDL has been reported. The bioavailability of tyrosol in humans from virgin olive oil in its natural form has been demonstrated. Urinary tyrosol increases, reaching a peak at 0-4 h after virgin olive oil administration. Men and women show a different pattern of urinary excretion of tyrosol. Moreover, tyrosol is absorbed in a dose-dependent manner after sustained and moderate doses of virgin olive oil. Tyrosol from wine or virgin olive oil could exert beneficial effects on human health in vivo if its biological properties are confirmed. (PMID 15134375).	2-(4-Hydroxyphenyl)ethanol; 2-(p-Hydroxyphenyl)ethanol; 4-(2-Hydroxyethyl)phenol; 4-Hydroxybenzeneethanol; 4-Hydroxyphenethyl alcohol; 4-Hydroxyphenylethanol; 4-Hydroxyphenylethyl alcohol; b-(4-Hydroxyphenyl)ethanol; b-(p-Hydroxyphenyl)ethanol; beta-(4-Hydroxyphenyl)ethanol; beta-(p-Hydroxyphenyl)ethanol; p-Hydroxyphenethyl alcohol; p-Hydroxyphenylethyl alcohol; p-Thyrosol; p-Tyrosol; Tyrosol		None	None	None	5.84833	6.185	6.34325	6.17933	6.0465	7.157	5.562	5.67075	5.37375	5.21367	3.54725	5.3465	5.79725	4.0855	5.949	5.9825	4.811	3.313	
137.0613428_MZ	C8H10O2	Un	1.0	None	None	None	None	Tyrosol is a phenolic compound present in two of the traditional components of the Mediterranean diet: wine and virgin olive oil. The presence of tyrosol has been described in red and white wines. Tyrosol is also present in vermouth and beer. Tyrosol has been shown to be able to exert antioxidant activity in vitro studies. Oxidation of low-density lipoprotein (LDL) appears to occur predominantly in arterial intimae in microdomains sequestered from antioxidants of plasma. The antioxidant content of the LDL particle is critical for its protection. The ability of tyrosol to bind human LDL has been reported. The bioavailability of tyrosol in humans from virgin olive oil in its natural form has been demonstrated. Urinary tyrosol increases, reaching a peak at 0-4 h after virgin olive oil administration. Men and women show a different pattern of urinary excretion of tyrosol. Moreover, tyrosol is absorbed in a dose-dependent manner after sustained and moderate doses of virgin olive oil. Tyrosol from wine or virgin olive oil could exert beneficial effects on human health in vivo if its biological properties are confirmed. (PMID 15134375).	2-(4-Hydroxyphenyl)ethanol; 2-(p-Hydroxyphenyl)ethanol; 4-(2-Hydroxyethyl)phenol; 4-Hydroxybenzeneethanol; 4-Hydroxyphenethyl alcohol; 4-Hydroxyphenylethanol; 4-Hydroxyphenylethyl alcohol; b-(4-Hydroxyphenyl)ethanol; b-(p-Hydroxyphenyl)ethanol; beta-(4-Hydroxyphenyl)ethanol; beta-(p-Hydroxyphenyl)ethanol; p-Hydroxyphenethyl alcohol; p-Hydroxyphenylethyl alcohol; p-Thyrosol; p-Tyrosol; Tyrosol		None	None	None	4.063	2.34833	6.2445	3.2905	3.51025	4.966	4.2415	4.57225	4.63675	3.04825	2.585	4.8335	2.8565	2.561	5.2605	5.1235	1.33567	
137.0615239_MZ	C8H10O2	Un	1.0	None	None	None	None	Tyrosol is a phenolic compound present in two of the traditional components of the Mediterranean diet: wine and virgin olive oil. The presence of tyrosol has been described in red and white wines. Tyrosol is also present in vermouth and beer. Tyrosol has been shown to be able to exert antioxidant activity in vitro studies. Oxidation of low-density lipoprotein (LDL) appears to occur predominantly in arterial intimae in microdomains sequestered from antioxidants of plasma. The antioxidant content of the LDL particle is critical for its protection. The ability of tyrosol to bind human LDL has been reported. The bioavailability of tyrosol in humans from virgin olive oil in its natural form has been demonstrated. Urinary tyrosol increases, reaching a peak at 0-4 h after virgin olive oil administration. Men and women show a different pattern of urinary excretion of tyrosol. Moreover, tyrosol is absorbed in a dose-dependent manner after sustained and moderate doses of virgin olive oil. Tyrosol from wine or virgin olive oil could exert beneficial effects on human health in vivo if its biological properties are confirmed. (PMID 15134375).	2-(4-Hydroxyphenyl)ethanol; 2-(p-Hydroxyphenyl)ethanol; 4-(2-Hydroxyethyl)phenol; 4-Hydroxybenzeneethanol; 4-Hydroxyphenethyl alcohol; 4-Hydroxyphenylethanol; 4-Hydroxyphenylethyl alcohol; b-(4-Hydroxyphenyl)ethanol; b-(p-Hydroxyphenyl)ethanol; beta-(4-Hydroxyphenyl)ethanol; beta-(p-Hydroxyphenyl)ethanol; p-Hydroxyphenethyl alcohol; p-Hydroxyphenylethyl alcohol; p-Thyrosol; p-Tyrosol; Tyrosol		None	None	None	5.2225	4.6695	2.083	4.9815	4.87825	2.135	3.33733	2.51267	1.95	3.478	5.3915	3.1645	5.37675	5.33625	5.75125	5.65367	4.7265	
137.0620306_MZ	C8H10O2	Un	1.0	None	None	None	None	Tyrosol is a phenolic compound present in two of the traditional components of the Mediterranean diet: wine and virgin olive oil. The presence of tyrosol has been described in red and white wines. Tyrosol is also present in vermouth and beer. Tyrosol has been shown to be able to exert antioxidant activity in vitro studies. Oxidation of low-density lipoprotein (LDL) appears to occur predominantly in arterial intimae in microdomains sequestered from antioxidants of plasma. The antioxidant content of the LDL particle is critical for its protection. The ability of tyrosol to bind human LDL has been reported. The bioavailability of tyrosol in humans from virgin olive oil in its natural form has been demonstrated. Urinary tyrosol increases, reaching a peak at 0-4 h after virgin olive oil administration. Men and women show a different pattern of urinary excretion of tyrosol. Moreover, tyrosol is absorbed in a dose-dependent manner after sustained and moderate doses of virgin olive oil. Tyrosol from wine or virgin olive oil could exert beneficial effects on human health in vivo if its biological properties are confirmed. (PMID 15134375).	2-(4-Hydroxyphenyl)ethanol; 2-(p-Hydroxyphenyl)ethanol; 4-(2-Hydroxyethyl)phenol; 4-Hydroxybenzeneethanol; 4-Hydroxyphenethyl alcohol; 4-Hydroxyphenylethanol; 4-Hydroxyphenylethyl alcohol; b-(4-Hydroxyphenyl)ethanol; b-(p-Hydroxyphenyl)ethanol; beta-(4-Hydroxyphenyl)ethanol; beta-(p-Hydroxyphenyl)ethanol; p-Hydroxyphenethyl alcohol; p-Hydroxyphenylethyl alcohol; p-Thyrosol; p-Tyrosol; Tyrosol		None	None	None	3.72167	4.433	5.128	3.772	4.357	2.641	2.575	2.661	3.40533	4.08667	4.736	3.47967	2.592	4.029	2.58067	3.07633	
138.0197780_MZ	C7H9NO2	Un	1.0	None	None	None	None	Putative assignment. 3,4-Dihydroxybenzylamine is an alternative substrates for dopamine that is a member of the catecholamine family in the brain, and is a precursor to epinephrine and norepinephrine. Catecholamines contain a catechol group, and are derived from the amino acid and tyrosine. They are produced mainly by the chromaffin cells of the adrenal medulla and the postganglionic fibers of the sympathetic nervous system. Catecholamine synthesis is inhibited by alpha-Methyltyrosine, by inhibiting tyrosine-3 monooxygenase.Wikipedia.	4-(Aminomethyl)-1; 2-Benzenediol; 4-(Aminomethyl)pyrocatechol hydrobromide		None	None	None	8.353	7.83475	7.92075	7.554	7.87975	8.899	7.4715	8.524	7.16725	7.3525	7.65425	8.60025	7.0735	7.3885	8.139	8.91325	7.79575	7.9505	
138.0562852_MZ	C7H9NO2	Un	1.0	None	None	None	None	3,4-Dihydroxybenzylamine is an alternative substrates for dopamine that is a member of the catecholamine family in the brain, and is a precursor to epinephrine and norepinephrine. Catecholamines contain a catechol group, and are derived from the amino acid and tyrosine. They are produced mainly by the chromaffin cells of the adrenal medulla and the postganglionic fibers of the sympathetic nervous system. Catecholamine synthesis is inhibited by alpha-Methyltyrosine, by inhibiting tyrosine-3 monooxygenase.Wikipedia.	4-(Aminomethyl)-1; 2-Benzenediol; 4-(Aminomethyl)pyrocatechol hydrobromide		None	None	None	4.1365	4.77025	3.585	3.71575	4.422	4.085	4.196	4.0515	3.92525	4.4505	5.0335	4.0745	4.9925	5.39275	5.07925	4.726	5.26875	
138.0563998_MZ	C7H9NO2	Un	1.0	None	None	None	None	3,4-Dihydroxybenzylamine is an alternative substrates for dopamine that is a member of the catecholamine family in the brain, and is a precursor to epinephrine and norepinephrine. Catecholamines contain a catechol group, and are derived from the amino acid and tyrosine. They are produced mainly by the chromaffin cells of the adrenal medulla and the postganglionic fibers of the sympathetic nervous system. Catecholamine synthesis is inhibited by alpha-Methyltyrosine, by inhibiting tyrosine-3 monooxygenase.Wikipedia.	4-(Aminomethyl)-1; 2-Benzenediol; 4-(Aminomethyl)pyrocatechol hydrobromide		None	None	None	4.54375	4.40533	4.89233	3.7265	3.7625	5.572	4.725	5.44633	3.7665	2.859	4.20133	4.63925	2.40875	2.87275	4.4925	3.61833	3.46633	3.99475	
138.0566284_MZ	C7H9NO2	Un	1.0	None	None	None	None	3,4-Dihydroxybenzylamine is an alternative substrates for dopamine that is a member of the catecholamine family in the brain, and is a precursor to epinephrine and norepinephrine. Catecholamines contain a catechol group, and are derived from the amino acid and tyrosine. They are produced mainly by the chromaffin cells of the adrenal medulla and the postganglionic fibers of the sympathetic nervous system. Catecholamine synthesis is inhibited by alpha-Methyltyrosine, by inhibiting tyrosine-3 monooxygenase.Wikipedia.	4-(Aminomethyl)-1; 2-Benzenediol; 4-(Aminomethyl)pyrocatechol hydrobromide		None	None	None	4.211	5.376	3.379	4.20425	5.1855	5.022	2.283	3.996	3.725	4.1375	4.24	3.84	3.476	4.167	4.658	4.1955	3.4085	5.126	
138.0566782_MZ	C7H9NO2	Un	1.0	None	None	None	None	3,4-Dihydroxybenzylamine is an alternative substrates for dopamine that is a member of the catecholamine family in the brain, and is a precursor to epinephrine and norepinephrine. Catecholamines contain a catechol group, and are derived from the amino acid and tyrosine. They are produced mainly by the chromaffin cells of the adrenal medulla and the postganglionic fibers of the sympathetic nervous system. Catecholamine synthesis is inhibited by alpha-Methyltyrosine, by inhibiting tyrosine-3 monooxygenase.Wikipedia.	4-(Aminomethyl)-1; 2-Benzenediol; 4-(Aminomethyl)pyrocatechol hydrobromide		None	None	None	4.495	5.41525	4.81	6.3355	4.45875	5.253	5.175	5.0	5.71225	6.1055	4.2405	5.17075	6.26767	6.1155	5.2535	4.71025	6.20625	4.8875	
138.0569273_MZ	C7H9NO2	Un	1.0	None	None	None	None	3,4-Dihydroxybenzylamine is an alternative substrates for dopamine that is a member of the catecholamine family in the brain, and is a precursor to epinephrine and norepinephrine. Catecholamines contain a catechol group, and are derived from the amino acid and tyrosine. They are produced mainly by the chromaffin cells of the adrenal medulla and the postganglionic fibers of the sympathetic nervous system. Catecholamine synthesis is inhibited by alpha-Methyltyrosine, by inhibiting tyrosine-3 monooxygenase.Wikipedia.	4-(Aminomethyl)-1; 2-Benzenediol; 4-(Aminomethyl)pyrocatechol hydrobromide		None	None	None	3.5275	2.144	1.832	3.5055	3.52733	4.1535	2.667	2.552	2.075	3.397	3.1085	3.37567	3.564	3.15967	3.882	3.98975	4.36	
139.0518009_MZ	C2H5O5P_circa	Un	1.0	None	None	None	None	Provisional assignment. Acetylphosphate or Phosphonoacetate	Acetyl phosphate; Acetyl-P; Acetylphosphate                		None	None	None	11.0063	11.523	11.4175	11.1648	11.5135	12.32	10.1525	11.1243	11.1882	10.317	10.311	11.606	10.1255	10.9683	10.4967	11.6272	11.7268	10.3337	
139.1111566_MZ	C2H5O5P_circa	Un	1.0	None	None	None	None	Provisional assignment. Acetylphosphate or Phosphonoacetate	Acetyl phosphate; Acetyl-P; Acetylphosphate                		None	None	None	6.2035	5.7325	5.1435	5.00325	6.0515	6.915	5.116	5.99825	4.0615	4.36375	4.86925	5.983	3.66525	4.77575	4.71525	4.49125	4.06225	5.527	
140.0369781_MZ	C2H8NO4P	Un	1.0	None	None	None	None	Putative assignment. Phosphoethanolamine (PE) is a phosphomonoester metabolite of the phospholipid metabolism. PE is a precursor of phospholipid synthesis and a product of phospholipid breakdown. Phosphomonoesters are present at much higher levels in brain than in other organs. In developing brain, phosphomonoesters are normally elevated during the period of neuritic proliferation. This also coincides with the occurrence of normal programmed cell death and synaptic pruning in developing brain. These findings are consistent with the role of phosphomonoesters in membrane biosynthesis. PE shows a strong structural similarity to the inhibitory neurotransmitter, GABA, and the GABAB receptor partial agonist, 3-amino-propylphosphonic acid. PE is a phosphomonoester which is decreased in post-mortem Alzheimer's disease (AD) brain. (PMID: 7791524, 8588821, 11566853).	2-Amino-Ethanol dihydrogen phosphate; 2-Amino-Ethanol dihydrogen phosphate (ester); 2-Amino-Ethanol phosphate; 2-Aminoethanol O-phosphate; 2-Aminoethyl dihydrogen phosphate; 2-Aminoethyl dihydrogen phosphate (ACD/Name 4.0); 2-Aminoethyl phosphate; Colamine acid phosphate; Colamine phosphate; Colamine phosphoric acid; Colaminephosphoric acid; Colaminphosphoric acid; EAP; Ethanolamine acid phosphate; Ethanolamine O-phosphate; Ethanolamine phosphate; Mono(2-aminoethyl) phosphate; Monoaminoethyl phosphate; O-Phosphocolamine; O-Phosphoethanolamine; O-Phosphorylethanolamine; OPE; PETN; Phosphoethanolamine; Phosphonoethanolamine; Phosphoric acid 2-aminoethyl phenyl ester; Phosphoryethanolamine; Phosphorylethanolamine  		None	None	None	3.73425	4.766	1.89575	3.914	5.90125	5.465	2.52175	4.35125	4.15475	3.3985	5.16725	2.6845	2.43475	4.762	4.65775	4.0075	3.05125	6.092	
141.0663552_MZ	C4H10O4	Un	1.0	None	None	None	None	Erythritol or D-Threitol	(-)-Threitol; (R*; R*)-1; 2; 3; 4-Butanetetrol; Threit; Threitol		None	None	None	5.8305	5.458	7.5605	6.76975	3.94275	2.429	1.795	3.91	6.57475	6.42825	5.016	5.3525	6.116	5.209	5.308	5.99133	5.86667	4.73867	
142.9519094_MZ	C6H8O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hexenedioic acid or 3-Methylglutaconic acid or (E)-2-Methylglutaconic acid or trans-2-Hexenedioic acid	(E)-3-Hexenedioate; (E)-3-Hexenedioic acid; 3-Hexenedioate; 3-Hexenedioic acid; trans-2-Butene-1; 4-dicarboxylate; trans-2-Butene-1; 4-dicarboxylic acid; trans-3-Hexenedioate; trans-3-Hexenedioic acid; trans-b-Hydromuconate; trans-b-Hydromuconic acid; trans-beta-Hydromuconate; trans-beta-Hydromuconic acid  		None	None	None	13.66	13.2657	13.1077	13.5265	13.0223	14.079	12.1105	12.4115	12.4115	13.0728	12.3608	13.4452	13.0712	12.4835	12.5785	13.805	13.2235	12.2987	
143.1194572_MZ	C8H16O2	Un	1.0	None	None	None	None	Caprylic acid or Valproic acid	1-Heptanecarboxylate; 1-Heptanecarboxylic acid; Caprylate; Caprylic acid; Emery 657; Kortacid 0899; Lunac 8-95; Lunac 8-98; N-Caprylate; N-Caprylic acid; N-Octanoate; N-Octanoic acid; N-Octoate; N-Octoic acid; N-Octylate; N-Octylic acid; Neo-Fat 8; Neo-Fat 8S; Octylate; Octylic acid; Prifac 2901       		None	None	None	1.744	4.42233	2.7885	6.085	5.816	4.048	4.046	3.5755	4.30933	2.657	4.0315	5.552	6.5185	4.566	3.16433	6.93167	
143.1198004_MZ	C8H16O2	Un	1.0	None	None	None	None	Caprylic acid or Valproic acid	1-Heptanecarboxylate; 1-Heptanecarboxylic acid; Caprylate; Caprylic acid; Emery 657; Kortacid 0899; Lunac 8-95; Lunac 8-98; N-Caprylate; N-Caprylic acid; N-Octanoate; N-Octanoic acid; N-Octoate; N-Octoic acid; N-Octylate; N-Octylic acid; Neo-Fat 8; Neo-Fat 8S; Octylate; Octylic acid; Prifac 2901       		None	None	None	2.584	4.04867	3.4825	5.833	3.24225	3.892	4.35	4.53033	3.4325	2.936	2.0235	5.417	5.455	2.741	5.37167	
144.0455907_MZ	C5H7N3O	Un	1.0	None	None	None	None	5-Methylcytosine or 2-O-Methylcytosine or 3-Methylcytosine	4-Amino-5-methyl-2-(1H)-Pyrimidi; 4-Amino-5-methyl-2-pyrimidinol; 5-Methyl-Cytosine; 5-Methylcytosine; 5-Methylcytosine>96               		None	None	None	4.69	4.00733	3.91375	3.2505	3.73775	4.7755	4.27225	4.12667	3.33533	4.39925	5.15833	4.307	3.93825	6.06975	3.741	3.4255	5.50925	
144.0456928_MZ	C5H7N3O	Un	1.0	None	None	None	None	5-Methylcytosine or 2-O-Methylcytosine or 3-Methylcytosine	4-Amino-5-methyl-2-(1H)-Pyrimidi; 4-Amino-5-methyl-2-pyrimidinol; 5-Methyl-Cytosine; 5-Methylcytosine; 5-Methylcytosine>96               		None	None	None	6.2295	6.356	6.419	6.3805	3.816	7.278	7.139	3.742	4.902	7.013	4.188	3.107	5.621	7.8635	2.97	7.55	
144.0498846_MZ	C5H7N3O	Un	1.0	None	None	None	None	5-Methylcytosine or 2-O-Methylcytosine or 3-Methylcytosine	4-Amino-5-methyl-2-(1H)-Pyrimidi; 4-Amino-5-methyl-2-pyrimidinol; 5-Methyl-Cytosine; 5-Methylcytosine; 5-Methylcytosine>96               		None	None	None	7.87633	6.71675	3.48067	4.205	5.60225	4.472	4.509	4.59675	6.2125	4.93633	4.534	4.47775	3.88475	6.13875	5.6955	4.8265	4.188	5.09225	
144.0827038_MZ	C6H11NO3	Un	1.0	None	None	None	None	Putative assignment. Isobutyrylglycine or N-Butyrylglycine or Allysine or 4-Acetamidobutanoic acid or (S)-5-Amino-3-oxohexanoate or 2-Keto-6-aminocaproate	(2S)-2-amino-6-oxohexanoate; (2S)-2-amino-6-oxohexanoic acid; 2-Amino-5-formylvalerate; 2-Amino-5-formylvaleric acid; 2-Amino-hexanedioate; 2-Amino-hexanedioic acid; 2-Amino-hexanedioic acid semialdhyde; 2-Aminoadipate 6-semialdehyde; 2-Aminoadipate semialdehyde; 2-Aminoadipate-6-semialdehyde; 5-Formyl-Norvaline; 6-Oxo-L-norleucine; 6-Oxo-Norleucine; Allysine; alpha-Aminoadipic acid delta-semialdehyde; alpha-Aminoadipic delta-semialdehyde; alpha-Aminoadipic semialdehyde; L-2-Aminoadipate 6-semialdehyde; L-6-Oxonorleucine; L-Allysine  		None	None	None	5.3255	4.526	5.63467	3.1975	3.173	4.266	4.641	4.94	5.27075	3.894	4.4855	3.09233	4.472	3.61	5.279	2.9605	5.4625	5.202	
144.1025017_MZ	C7H15NO2	Un	1.0	None	None	None	None	3-Dehydroxycarnitine is an acylcarnitine. Numerous disorders have been described that lead to disturbances in energy production and in intermediary metabolism in the organism which are characterized by the production and excretion of unusual acylcarnitines. A mutation in the gene coding for carnitine-acylcarnitine translocase or the OCTN2 transporter aetiologically causes a carnitine deficiency that results in poor intestinal absorption of dietary L-carnitine, its impaired reabsorption by the kidney and, consequently, in increased urinary loss of L-carnitine. Determination of the qualitative pattern of acylcarnitines can be of diagnostic and therapeutic importance. The betaine structure of carnitine requires special analytical procedures for recording. The ionic nature of L-carnitine causes a high water solubility which decreases with increasing chain length of the ester group in the acylcarnitines. Therefore, the distribution of L-carnitine and acylcarnitines in various organs is defined by their function and their physico-chemical properties as well. High performance liquid chromatography (HPLC) permits screening for free and total carnitine, as well as complete quantitative acylcarnitine determination, including the long-chain acylcarnitine profile. (PMID: 17508264, Monatshefte fuer Chemie (2005), 136(8), 1279-1291., Int J Mass Spectrom. 1999;188:39-52.).	0		None	None	None	5.21575	4.56725	6.1125	5.524	4.15633	2.229	5.6655	5.594	5.26125	5.194	5.07325	4.52775	4.7285	5.06425	5.55525	3.6125	5.17475	5.17525	
144.1027517_MZ	C7H15NO2	Un	1.0	None	None	None	None	3-Dehydroxycarnitine is an acylcarnitine. Numerous disorders have been described that lead to disturbances in energy production and in intermediary metabolism in the organism which are characterized by the production and excretion of unusual acylcarnitines. A mutation in the gene coding for carnitine-acylcarnitine translocase or the OCTN2 transporter aetiologically causes a carnitine deficiency that results in poor intestinal absorption of dietary L-carnitine, its impaired reabsorption by the kidney and, consequently, in increased urinary loss of L-carnitine. Determination of the qualitative pattern of acylcarnitines can be of diagnostic and therapeutic importance. The betaine structure of carnitine requires special analytical procedures for recording. The ionic nature of L-carnitine causes a high water solubility which decreases with increasing chain length of the ester group in the acylcarnitines. Therefore, the distribution of L-carnitine and acylcarnitines in various organs is defined by their function and their physico-chemical properties as well. High performance liquid chromatography (HPLC) permits screening for free and total carnitine, as well as complete quantitative acylcarnitine determination, including the long-chain acylcarnitine profile. (PMID: 17508264, Monatshefte fuer Chemie (2005), 136(8), 1279-1291., Int J Mass Spectrom. 1999;188:39-52.).	0		None	None	None	3.23125	4.90167	4.65733	4.78533	5.16967	4.138	3.86925	3.8395	3.4485	3.69775	5.50767	3.47933	5.28775	4.9305	4.91	2.5575	2.234	3.341	
144.9610191_MZ	C5H6O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Alpha-ketoglutaric acid is an important biological compound and is a key intermediate in the Krebs cycle. Alpha-ketoglutaric acid occurs naturally within cells. One of its functions is to combine with ammonia to form glutamic acid and then glutamine. Another function is to combine with nitrogen released in the cell, therefore preventing nitrogen overload. (wikipedia).	2-Ketoglutarate; 2-Ketoglutaric acid; 2-Oxo-1; 5-pentanedioate; 2-Oxo-1; 5-pentanedioic acid; 2-Oxoglutarate; 2-Oxoglutaric acid; 2-Oxopentanedioate; 2-Oxopentanedioic acid; Oxoglutarate             		None	None	None	4.66033	7.253	5.7595	6.451	5.14433	4.053	3.63775	4.984	4.36325	4.9225	3.61075	5.41025	4.98333	4.40733	4.3385	6.7835	4.58	3.70067	
144.9611526_MZ	C5H6O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Alpha-ketoglutaric acid is an important biological compound and is a key intermediate in the Krebs cycle. Alpha-ketoglutaric acid occurs naturally within cells. One of its functions is to combine with ammonia to form glutamic acid and then glutamine. Another function is to combine with nitrogen released in the cell, therefore preventing nitrogen overload. (wikipedia).	2-Ketoglutarate; 2-Ketoglutaric acid; 2-Oxo-1; 5-pentanedioate; 2-Oxo-1; 5-pentanedioic acid; 2-Oxoglutarate; 2-Oxoglutaric acid; 2-Oxopentanedioate; 2-Oxopentanedioic acid; Oxoglutarate             		None	None	None	3.81075	3.981	3.177	4.0255	3.0995	4.441	2.991	2.58675	2.68075	3.22725	2.78475	3.231	3.5245	2.8505	2.8345	3.6995	3.5125	2.41675	
145.0142634_MZ	C5H6O5	Un	1.0	None	None	None	None	Alpha-ketoglutaric acid is an important biological compound and is a key intermediate in the Krebs cycle. Alpha-ketoglutaric acid occurs naturally within cells. One of its functions is to combine with ammonia to form glutamic acid and then glutamine. Another function is to combine with nitrogen released in the cell, therefore preventing nitrogen overload. (wikipedia).	2-Ketoglutarate; 2-Ketoglutaric acid; 2-Oxo-1; 5-pentanedioate; 2-Oxo-1; 5-pentanedioic acid; 2-Oxoglutarate; 2-Oxoglutaric acid; 2-Oxopentanedioate; 2-Oxopentanedioic acid; Oxoglutarate             		None	None	None	6.282	6.72333	3.595	5.05333	6.40025	6.09025	6.66775	6.176	7.123	5.856	6.31775	6.77	5.9875	6.87725	7.018	7.663	7.16625	
145.0495547_MZ	C6H10O4	Un	1.0	None	None	None	None	2-Methylglutaric acid or Adipic acid or Methylglutaric acid or Monomethyl glutaric acid or 2,2-Dimethylsuccinic acid or Solerol or (S)-2-Aceto-2-hydroxybutanoic acid	1; 6-Hexanedioate; 1; 6-Hexanedioic acid; Acifloctin; Acinetten; Adi-pure; Adilactetten; Adipate; Adipic acid; Adipinate; Adipinic acid; Hexanedioate; Hexanedioic acid; Kyselina adipova; Molten adipate; Molten adipic acid          		None	None	None	5.6	6.039	6.432	5.50175	5.754	5.462	5.059	4.92075	4.72375	5.0235	5.2645	6.0305	5.95625	4.669	5.9705	5.83525	6.086	5.00975	
145.1350346_MZ	C6H14N2O2	Un	1.0	None	None	None	None	Putative assignment. L-Lysine or D-Lysine or (3S)-3,6-Diaminohexanoate or (3S,5S)-3,5-Diaminohexanoate	(+)-S-Lysine; (S)-2; 6-diamino-Hexanoate; (S)-2; 6-diamino-Hexanoic acid; (S)-2; 6-Diaminohexanoate; (S)-2; 6-Diaminohexanoic acid; (S)-a; e-Diaminocaproate; (S)-a; e-Diaminocaproic acid; (S)-Lysine; 2; 6-Diaminohexanoate; 2; 6-Diaminohexanoic acid; 6-Amino-Aminutrin; 6-Amino-L-Norleucine; a-Lysine; alpha-Lysine; Aminutrin; h-Lys-oh; L-(+)-Lysine; L-2; 6-Diainohexanoate; L-2; 6-Diainohexanoic acid; L-2; 6-Diaminocaproate; L-2; 6-Diaminocaproic acid; L-Lys; Lys; Lysine; Lysine acid     		None	None	None	5.72867	5.20167	5.71	7.11467	6.93933	5.249	7.29325	6.2635	7.15675	4.76125	5.78	5.4805	7.6135	5.55775	5.7555	5.739	5.427	4.5935	
146.0612293_MZ	C5H9NO4	Un	1.0	None	None	None	None	Putative assignment. L-Glutamic acid or N-Methyl-D-aspartic acid or N-Acetylserine or O-Acetylserine or D-Glutamic acid or L-4-Hydroxyglutamate semialdehyde	(2S)-2-Aminopentanedioate; (2S)-2-Aminopentanedioic acid; (S)-(+)-Glutamate; (S)-(+)-Glutamic acid; (S)-2-Aminopentanedioate; (S)-2-Aminopentanedioic acid; (S)-Glutamate; (S)-Glutamic acid; 1-Amino-propane-1; 3-dicarboxylate; 1-Amino-propane-1; 3-dicarboxylic acid; 1-Aminopropane-1; 3-dicarboxylate; 1-Aminopropane-1; 3-dicarboxylic acid; 2-Aminoglutarate; 2-Aminoglutaric acid; 2-Aminopentanedioate; 2-Aminopentanedioic acid; a-Aminoglutarate; a-Aminoglutaric acid; a-Glutamate; a-Glutamic acid; Aciglut; alpha-Aminoglutarate; alpha-Aminoglutaric acid; alpha-Glutamate; alpha-Glutamic acid; Aminoglutarate; Aminoglutaric acid; E; Glt; Glu; Glusate; Glut; Glutacid; Glutamicol; Glutamidex		None	None	None	7.6685	8.328	6.99	7.05533	4.599	5.974	7.0365	8.717	5.278	6.483	8.5805	5.871	5.5075	5.39233	9.699	2.9	4.88	9.3495	
146.0612724_MZ	C5H9NO4	Un	1.0	None	None	None	None	Putative assignment. L-Glutamic acid or N-Methyl-D-aspartic acid or N-Acetylserine or O-Acetylserine or D-Glutamic acid or L-4-Hydroxyglutamate semialdehyde	(2S)-2-Aminopentanedioate; (2S)-2-Aminopentanedioic acid; (S)-(+)-Glutamate; (S)-(+)-Glutamic acid; (S)-2-Aminopentanedioate; (S)-2-Aminopentanedioic acid; (S)-Glutamate; (S)-Glutamic acid; 1-Amino-propane-1; 3-dicarboxylate; 1-Amino-propane-1; 3-dicarboxylic acid; 1-Aminopropane-1; 3-dicarboxylate; 1-Aminopropane-1; 3-dicarboxylic acid; 2-Aminoglutarate; 2-Aminoglutaric acid; 2-Aminopentanedioate; 2-Aminopentanedioic acid; a-Aminoglutarate; a-Aminoglutaric acid; a-Glutamate; a-Glutamic acid; Aciglut; alpha-Aminoglutarate; alpha-Aminoglutaric acid; alpha-Glutamate; alpha-Glutamic acid; Aminoglutarate; Aminoglutaric acid; E; Glt; Glu; Glusate; Glut; Glutacid; Glutamicol; Glutamidex		None	None	None	8.548	7.181	9.4835	6.907	4.41733	4.48	7.28033	6.78125	5.9425	5.78967	6.084	4.823	4.194	5.45525	9.5235	3.341	3.157	5.197	
146.0617812_MZ	C5H9NO4	Un	1.0	None	None	None	None	Putative assignment. L-Glutamic acid or N-Methyl-D-aspartic acid or N-Acetylserine or O-Acetylserine or D-Glutamic acid or L-4-Hydroxyglutamate semialdehyde	(2S)-2-Aminopentanedioate; (2S)-2-Aminopentanedioic acid; (S)-(+)-Glutamate; (S)-(+)-Glutamic acid; (S)-2-Aminopentanedioate; (S)-2-Aminopentanedioic acid; (S)-Glutamate; (S)-Glutamic acid; 1-Amino-propane-1; 3-dicarboxylate; 1-Amino-propane-1; 3-dicarboxylic acid; 1-Aminopropane-1; 3-dicarboxylate; 1-Aminopropane-1; 3-dicarboxylic acid; 2-Aminoglutarate; 2-Aminoglutaric acid; 2-Aminopentanedioate; 2-Aminopentanedioic acid; a-Aminoglutarate; a-Aminoglutaric acid; a-Glutamate; a-Glutamic acid; Aciglut; alpha-Aminoglutarate; alpha-Aminoglutaric acid; alpha-Glutamate; alpha-Glutamic acid; Aminoglutarate; Aminoglutaric acid; E; Glt; Glu; Glusate; Glut; Glutacid; Glutamicol; Glutamidex		None	None	None	6.0065	5.831	5.57575	6.00967	4.569	3.359	6.14225	5.8675	6.13533	5.489	6.304	5.351	5.62933	5.69175	7.5505	3.828	3.06833	6.253	
146.0618970_MZ	C5H9NO4	Un	1.0	None	None	None	None	Putative assignment. L-Glutamic acid or N-Methyl-D-aspartic acid or N-Acetylserine or O-Acetylserine or D-Glutamic acid or L-4-Hydroxyglutamate semialdehyde	(2S)-2-Aminopentanedioate; (2S)-2-Aminopentanedioic acid; (S)-(+)-Glutamate; (S)-(+)-Glutamic acid; (S)-2-Aminopentanedioate; (S)-2-Aminopentanedioic acid; (S)-Glutamate; (S)-Glutamic acid; 1-Amino-propane-1; 3-dicarboxylate; 1-Amino-propane-1; 3-dicarboxylic acid; 1-Aminopropane-1; 3-dicarboxylate; 1-Aminopropane-1; 3-dicarboxylic acid; 2-Aminoglutarate; 2-Aminoglutaric acid; 2-Aminopentanedioate; 2-Aminopentanedioic acid; a-Aminoglutarate; a-Aminoglutaric acid; a-Glutamate; a-Glutamic acid; Aciglut; alpha-Aminoglutarate; alpha-Aminoglutaric acid; alpha-Glutamate; alpha-Glutamic acid; Aminoglutarate; Aminoglutaric acid; E; Glt; Glu; Glusate; Glut; Glutacid; Glutamicol; Glutamidex		None	None	None	7.93625	9.817	8.452	10.3255	7.3145	8.112	7.62375	8.54425	8.9335	7.56275	6.79125	6.95025	8.28775	8.931	5.932	4.90125	5.3445	7.702	
146.0619081_MZ	C5H9NO4	Un	1.0	None	None	None	None	Putative assignment. L-Glutamic acid or N-Methyl-D-aspartic acid or N-Acetylserine or O-Acetylserine or D-Glutamic acid or L-4-Hydroxyglutamate semialdehyde	(2S)-2-Aminopentanedioate; (2S)-2-Aminopentanedioic acid; (S)-(+)-Glutamate; (S)-(+)-Glutamic acid; (S)-2-Aminopentanedioate; (S)-2-Aminopentanedioic acid; (S)-Glutamate; (S)-Glutamic acid; 1-Amino-propane-1; 3-dicarboxylate; 1-Amino-propane-1; 3-dicarboxylic acid; 1-Aminopropane-1; 3-dicarboxylate; 1-Aminopropane-1; 3-dicarboxylic acid; 2-Aminoglutarate; 2-Aminoglutaric acid; 2-Aminopentanedioate; 2-Aminopentanedioic acid; a-Aminoglutarate; a-Aminoglutaric acid; a-Glutamate; a-Glutamic acid; Aciglut; alpha-Aminoglutarate; alpha-Aminoglutaric acid; alpha-Glutamate; alpha-Glutamic acid; Aminoglutarate; Aminoglutaric acid; E; Glt; Glu; Glusate; Glut; Glutacid; Glutamicol; Glutamidex		None	None	None	6.639	5.9655	5.16567	6.54933	4.6175	3.477	6.283	4.84133	4.46125	3.93033	6.233	5.143	4.2855	5.23567	6.6585	2.947	2.792	5.52	
146.0621652_MZ	C5H9NO4	Un	1.0	None	None	None	None	Putative assignment. L-Glutamic acid or N-Methyl-D-aspartic acid or N-Acetylserine or O-Acetylserine or D-Glutamic acid or L-4-Hydroxyglutamate semialdehyde	(2S)-2-Aminopentanedioate; (2S)-2-Aminopentanedioic acid; (S)-(+)-Glutamate; (S)-(+)-Glutamic acid; (S)-2-Aminopentanedioate; (S)-2-Aminopentanedioic acid; (S)-Glutamate; (S)-Glutamic acid; 1-Amino-propane-1; 3-dicarboxylate; 1-Amino-propane-1; 3-dicarboxylic acid; 1-Aminopropane-1; 3-dicarboxylate; 1-Aminopropane-1; 3-dicarboxylic acid; 2-Aminoglutarate; 2-Aminoglutaric acid; 2-Aminopentanedioate; 2-Aminopentanedioic acid; a-Aminoglutarate; a-Aminoglutaric acid; a-Glutamate; a-Glutamic acid; Aciglut; alpha-Aminoglutarate; alpha-Aminoglutaric acid; alpha-Glutamate; alpha-Glutamic acid; Aminoglutarate; Aminoglutaric acid; E; Glt; Glu; Glusate; Glut; Glutacid; Glutamicol; Glutamidex		None	None	None	10.1645	9.18025	10.8603	10.0538	8.719	10.039	9.4005	9.44525	8.96975	9.316	9.36925	9.8935	9.56825	9.19925	9.847	9.824	10.6528	8.68225	
146.1188652_MZ	C5H9NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. L-Glutamic acid or N-Methyl-D-aspartic acid or N-Acetylserine or O-Acetylserine or D-Glutamic acid or L-4-Hydroxyglutamate semialdehyde	(2S)-2-Aminopentanedioate; (2S)-2-Aminopentanedioic acid; (S)-(+)-Glutamate; (S)-(+)-Glutamic acid; (S)-2-Aminopentanedioate; (S)-2-Aminopentanedioic acid; (S)-Glutamate; (S)-Glutamic acid; 1-Amino-propane-1; 3-dicarboxylate; 1-Amino-propane-1; 3-dicarboxylic acid; 1-Aminopropane-1; 3-dicarboxylate; 1-Aminopropane-1; 3-dicarboxylic acid; 2-Aminoglutarate; 2-Aminoglutaric acid; 2-Aminopentanedioate; 2-Aminopentanedioic acid; a-Aminoglutarate; a-Aminoglutaric acid; a-Glutamate; a-Glutamic acid; Aciglut; alpha-Aminoglutarate; alpha-Aminoglutaric acid; alpha-Glutamate; alpha-Glutamic acid; Aminoglutarate; Aminoglutaric acid; E; Glt; Glu; Glusate; Glut; Glutacid; Glutamicol; Glutamidex		None	None	None	6.168	7.124	4.89533	6.265	4.07867	5.661	5.58567	5.24625	4.783	6.2355	6.964	5.326	5.5005	4.176	4.232	3.397	4.888	7.6145	
147.0296403_MZ	C5H8O5	Un	1.0	None	None	None	None	Citramalic acid or 3-Hydroxyglutaric acid or D-2-Hydroxyglutaric acid or L-2-Hydroxyglutaric acid or Ribonolactone or D-Xylono-1,5-lactone	D-Xylonolactone; Xylonolactone		None	None	None	6.9505	5.859	7.09675	5.82975	7.5655	6.601	6.68125	6.964	6.0485	6.3335	6.499	7.0345	7.069	6.47975	8.2655	6.018	6.48	7.91025	
147.0436974_MZ	C5H8O5	Un	1.0	None	None	None	None	Citramalic acid or 3-Hydroxyglutaric acid or D-2-Hydroxyglutaric acid or L-2-Hydroxyglutaric acid or Ribonolactone or D-Xylono-1,5-lactone	D-Xylonolactone; Xylonolactone		None	None	None	6.3085	6.343	5.468	4.691	5.61125	6.561	4.308	5.21175	4.169	4.013	3.95225	6.295	5.9255	3.84375	2.16975	5.97975	6.30225	4.0115	
147.0452712_MZ	C5H8O5	Un	1.0	None	None	None	None	Putative assignment. Citramalic acid or 3-Hydroxyglutaric acid or D-2-Hydroxyglutaric acid or L-2-Hydroxyglutaric acid or Ribonolactone or D-Xylono-1,5-lactone	D-Xylonolactone; Xylonolactone		None	None	None	6.91825	6.4145	7.7645	6.57925	6.20825	7.274	7.2	7.791	6.1485	6.13625	6.89275	7.60625	6.37625	6.67025	7.7195	7.16775	7.44625	7.18775	
147.1179064_MZ	C8H16O	Un	1.0	None	None	None	None	Octanal is a substrate for Fatty aldehyde dehydrogenase and Alcohol dehydrogenase.	1-Caprylaldehyde; 1-Octaldehyde; 1-Octanal; 1-Octylaldehyde; Aldehyde C-8; Aldehyde C8; Antifoam-LF; C-8 Aldehyde; Caprylaldehyde; Caprylic aldehyde; N-Caprylaldehyde; N-Octaldehyde; N-Octanal; N-Octyl aldehyde; N-Octylal; Octaldehyde; Octanal; Octanaldehyde; Octanoic aldehyde; Octylaldehyde  		None	None	None	6.19933	3.56675	5.45775	5.83633	3.0415	3.308	6.31975	4.19225	4.10075	4.753	4.5255	3.117	3.829	3.9875	6.30033	3.917	3.70967	4.0665	
148.0434966_MZ	C5H11NO2S	Un	1.0	None	None	None	None	Methionine is a dietary indispensable amino acid required for normal growth and development of humans, other mammals, and avian species. In addition to being a substrate for protein synthesis, it is an intermediate in transmethylation reactions, serving as the major methyl group donor in vivo, including the methyl groups for DNA and RNA intermediates. Methionine is a methyl acceptor for 5-methyltetrahydrofolate-homocysteine methyl transferase (methionine synthase), the only reaction that allows for the recycling of this form of folate, and is also a methyl acceptor for the catabolism of betaine. Methionine is also required for synthesis of cysteine. Methionine is accepted as the metabolic precursor for cysteine. Only the sulfur atom from methionine is transferred to cysteine; the carbon skeleton of cysteine is donated by serine. (PMID 16702340). The adequacy range of dietary requirements of specific amino acids in disease states is difficult to determine. Requirements may not be similar in disease with regard to protein synthesis. Requirements for this purpose can be assessed only when such a function can be measured and related to clinical outcome. There is apparent consensus concerning normal sulfur amino acid (SAA) requirements. WHO recommendations amount to 13 mg/kg per 24 h in healthy adults. This amount is roughly doubled in artificial nutrition regimens. In disease or after trauma, requirements may be altered for methionine, cysteine, and taurine. Although in specific cases of congenital enzyme deficiency, prematurity, or diminished liver function, hypermethionemia or hyperhomocysteinemia may occur, SAA supplementation can be considered safe in amounts exceeding 2-3 times the minimal recommended daily intake. Apart from some very specific indications (e.g., acetaminophen poisoning) the usefulness of SAA supplementation is not yet established.(PMID 16702341). Methionine is known to exacerbate psychopathological symptoms in schizophrenic patients, there is no evidence of similar effects in healthy subjects. The role of methionine as a precursor of homocysteine is the most notable cause for concern. A "loading dose" of methionine (0.1 g/kg) has been given, and the resultant acute increase in plasma homocysteine has been used as an index of the susceptibility to cardiovascular disease. Although this procedure results in vascular dysfunction, this is acute and unlikely to result in permanent damage. However, a 10-fold larger dose, given mistakenly, resulted in death. Longer-term studies in adults have indicated no adverse consequences of moderate fluctuations in dietary methionine intake, but intakes higher than 5 times normal resulted in elevated homocysteine levels. These effects of methionine on homocysteine and vascular function are moderated by supplements of vitamins B-6, B-12, C, and folic acid. In infants, methionine intakes of 2 to 5 times normal resulted in impaired growth and extremely high plasma methionine levels, but no adverse long-term consequences were observed. (PMID 16702346).	(2S)-2-amino-4-(methylsulfanyl)butanoate; (2S)-2-amino-4-(methylsulfanyl)butanoic acid; (L)-methionine; (S)-(+)-methionine; (S)-2-amino-4-(methylthio)-Butanoate; (S)-2-amino-4-(methylthio)-Butanoic acid; (S)-2-Amino-4-(methylthio)butanoate; (S)-2-Amino-4-(methylthio)butanoic acid; (S)-2-amino-4-(methylthio)butyric acid; (S)-methionine; 2-Amino-4-(methylthio)butyrate; 2-Amino-4-(methylthio)butyric acid; 2-Amino-4-methylthiobutanoate; 2-Amino-4-methylthiobutanoic acid; A-Amino-g-methylmercaptobutyrate; A-Amino-g-methylmercaptobutyric acid; Acimethin; alpha-Amino-alpha-aminobutyric acid; alpha-Amino-gamma-methylmercaptobutyrate; alpha-Amino-gamma-methylmercaptobutyric acid; Cymethion; G-Methylthio-a-aminobutyrate; G-Methylthio-a-aminobutyric acid; gamma-Methylthio-alpha-aminobutyrate; gamma-Methylthio-alpha-aminobutyric acid; H-Met-h; H-Met-oh; L(-)-Amino-alpha-amino-alpha-aminobutyric acid; L(-)-Amino-gamma-methylthiobutyric acid; L-(-)-Methionine; L-2-Amino-4-(methylthio)butyric acid; L-2-Amino-4-methylthiobutyric acid; L-a-Amino-g-methylthiobutyrate; L-a-Amino-g-methylthiobutyric acid; L-alpha-Amino-gamma-methylmercaptobutyric acid		None	None	None	6.4915	5.8175	7.357	5.46525	5.864	6.987	6.5995	7.22575	5.58975	5.58475	6.4065	7.049	6.205	6.1405	7.14075	6.02275	6.85325	6.8935	
148.0621320_MZ	C6H7N5	Un	1.0	None	None	None	None	6-Methyladenine or 1-Methyladenine or 3-Methyladenine or 7-Methyladenine	(N-6)-Methyladenine; 6-(Methylamino)purine; 6-MAP; 6-Methylaminopurine; 6-Monomethylaminopurine; Methyl(purin-6-yl)amine; N(Sup6)-Methyladenine; N(Sup6)-Monomethyladenine; N-6-Methyladenine; N-Methyl-9H-purin-6-amine; N-Methyl-Adenine; N-Methyl-N-(9H-purin-6-yl)amine; N-Methyladenine; N6-Methyladenine; N6-Monomethyladenine          		None	None	None	6.19575	6.06267	6.59675	6.77225	6.90725	6.201	6.56325	6.691	5.4765	5.97625	6.92075	7.317	6.72675	6.5165	7.025	5.37225	6.8745	6.8905	
148.0774613_MZ	C6H7N5	Un	1.0	None	None	None	None	Putative assignment. 6-Methyladenine or 1-Methyladenine or 3-Methyladenine or 7-Methyladenine	(N-6)-Methyladenine; 6-(Methylamino)purine; 6-MAP; 6-Methylaminopurine; 6-Monomethylaminopurine; Methyl(purin-6-yl)amine; N(Sup6)-Methyladenine; N(Sup6)-Monomethyladenine; N-6-Methyladenine; N-Methyl-9H-purin-6-amine; N-Methyl-Adenine; N-Methyl-N-(9H-purin-6-yl)amine; N-Methyladenine; N6-Methyladenine; N6-Monomethyladenine          		None	None	None	4.8165	3.164	4.76467	1.771	4.604	3.99767	6.489	3.4975	5.48433	3.432	5.7755	6.2015	2.35	1.683	7.161	
148.1071380_MZ	C6H7N5	Un	1.0	None	None	None	None	Putative assignment. 6-Methyladenine or 1-Methyladenine or 3-Methyladenine or 7-Methyladenine	(N-6)-Methyladenine; 6-(Methylamino)purine; 6-MAP; 6-Methylaminopurine; 6-Monomethylaminopurine; Methyl(purin-6-yl)amine; N(Sup6)-Methyladenine; N(Sup6)-Monomethyladenine; N-6-Methyladenine; N-Methyl-9H-purin-6-amine; N-Methyl-Adenine; N-Methyl-N-(9H-purin-6-yl)amine; N-Methyladenine; N6-Methyladenine; N6-Monomethyladenine          		None	None	None	9.76925	9.47375	9.41325	9.7435	8.8025	10.135	8.304	8.2625	8.47725	9.0165	8.3865	9.342	8.94275	8.3405	8.6885	9.80425	9.32725	8.10825	
149.0034361_MZ	C5H10O5	Un	1.0	None	None	None	None	Putative assignment. D-Xylose or D-Ribose or 2-Deoxyribonic acid or D-Ribulose or L-Arabinose or L-Threo-2-pentulose or D-Xylulose or L-Ribulose or Beta-D-ribopyranose or Arabinofuranose	alpha-D-Ribose; alpha-D-Ribose-5; alpha-delta-Ribose; alpha-delta-Ribose-5; D-(-)-Ribose; D-Ribo-2; 3; 4; 5-tetrahydroxyvaleraldehyde; D-Ribose; delta-(-)-Ribose; delta-Ribo-2; 3; 4; 5-tetrahydroxyvaleraldehyde; delta-Ribose; Ribose            		None	None	None	4.9125	4.8215	4.1695	4.194	4.43225	4.153	3.87775	5.0185	3.246	4.3115	4.0405	4.596	3.83	3.09975	4.8735	5.55375	4.3345	4.2075	
149.0280091_MZ	C5H10O5	Un	1.0	None	None	None	None	Putative assignment. D-Xylose or D-Ribose or 2-Deoxyribonic acid or D-Ribulose or L-Arabinose or L-Threo-2-pentulose or D-Xylulose or L-Ribulose or Beta-D-ribopyranose or Arabinofuranose	alpha-D-Ribose; alpha-D-Ribose-5; alpha-delta-Ribose; alpha-delta-Ribose-5; D-(-)-Ribose; D-Ribo-2; 3; 4; 5-tetrahydroxyvaleraldehyde; D-Ribose; delta-(-)-Ribose; delta-Ribo-2; 3; 4; 5-tetrahydroxyvaleraldehyde; delta-Ribose; Ribose            		None	None	None	5.529	5.002	3.719	2.677	3.778	3.29325	3.2485	3.742	2.40633	4.012	4.8625	2.58533	4.191	5.1045	3.678	2.552	
149.0610491_MZ	C9H10O2	Un	1.0	None	None	None	None	Hydrocinnamic acid or 4-Ethylbenzoic acid or 3-Methylphenylacetic acid or 3,4-Dimethylbenzoic acid or 4-Coumaryl alcohol or 2-Phenylpropionate	3-Phenyl-N-propionate; 3-Phenyl-N-propionic acid; 3-Phenylpropanoate; 3-Phenylpropanoic acid; 3-Phenylpropionate; 3-Phenylpropionic acid; b-Phenylpropionate; b-Phenylpropionic acid; Benzenepropionate; Benzenepropionic acid; Benzylacetate; Benzylacetic acid; beta-Phenylpropionate; beta-Phenylpropionic acid; Dihydrocinnamate; Dihydrocinnamic acid; Hydrocinnamate; Hydrocinnamic acid; Omega-Phenylpropanoate; Omega-Phenylpropanoic acid; w-Phenylpropanoate; w-Phenylpropanoic acid 		None	None	None	2.706	2.58	3.242	3.63	3.098	4.626	5.3365	3.6745	1.831	5.1995	2.5965	6.733	3.601	5.478	
149.0768215_MZ	C9H10O2	Un	1.0	None	None	None	None	Putative assignment. Hydrocinnamic acid or 4-Ethylbenzoic acid or 3-Methylphenylacetic acid or 3,4-Dimethylbenzoic acid or 4-Coumaryl alcohol or 2-Phenylpropionate	3-Phenyl-N-propionate; 3-Phenyl-N-propionic acid; 3-Phenylpropanoate; 3-Phenylpropanoic acid; 3-Phenylpropionate; 3-Phenylpropionic acid; b-Phenylpropionate; b-Phenylpropionic acid; Benzenepropionate; Benzenepropionic acid; Benzylacetate; Benzylacetic acid; beta-Phenylpropionate; beta-Phenylpropionic acid; Dihydrocinnamate; Dihydrocinnamic acid; Hydrocinnamate; Hydrocinnamic acid; Omega-Phenylpropanoate; Omega-Phenylpropanoic acid; w-Phenylpropanoate; w-Phenylpropanoic acid 		None	None	None	7.4405	6.43025	5.41433	5.88567	7.66475	5.959	6.6195	7.03775	6.39775	8.226	5.56575	6.91175	7.366	6.4985	7.412	6.377	6.271	7.307	
149.0971641_MZ	C10H14O	Un	1.0	None	None	None	None	Thymol or Perillyl aldehyde or (+)-(S)-Carvone	(+)-Carvone; (S)-(+)-Carvone; (S)-Carvone; 2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-one; Carvol; D-(+)-Carvone; D-Carvone; D-p-Mentha-6; 8(9)-dien-2-one 		None	None	None	3.29	3.379	3.63467	2.5405	3.4975	3.87875	3.655	3.352	3.75633	2.98725	3.0145	2.4545	2.64333	3.20575	2.162	4.269	3.82967	
150.0059590_MZ	C9H13NO_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Methylphenylethanolamine or Phenylpropanolamine or N-Methyltyramine	(+-)-alpha-((Methylamino)methyl)benzenemethanol; (+-)-Halostachine; 2-(Methylamino)-1-phenylethanol; 2-Methylamino-1-phenylethanol; alpha-((Methylamino)methyl)-dl-Benzyl alcohol; alpha-(Methylaminomethyl)benzyl alcohol; Dl-alpha-(Methylaminomethyl)benzyl alcohol; Halostachine; N-Methylphenylethanolamine             		None	None	None	4.32025	3.36375	3.67233	3.95125	3.54375	4.403	2.62033	3.036	2.421	2.93575	3.49767	3.63125	2.1355	3.4755	3.625	5.059	2.89825	2.947	
150.0072156_MZ	C9H13NO_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Methylphenylethanolamine or Phenylpropanolamine or N-Methyltyramine	(+-)-alpha-((Methylamino)methyl)benzenemethanol; (+-)-Halostachine; 2-(Methylamino)-1-phenylethanol; 2-Methylamino-1-phenylethanol; alpha-((Methylamino)methyl)-dl-Benzyl alcohol; alpha-(Methylaminomethyl)benzyl alcohol; Dl-alpha-(Methylaminomethyl)benzyl alcohol; Halostachine; N-Methylphenylethanolamine             		None	None	None	4.97225	5.07675	4.496	5.093	4.662	5.27	3.77075	4.99275	4.39475	4.56475	4.243	4.788	4.88825	4.803	3.6265	5.5665	5.089	3.42875	
150.0092245_MZ	C9H13NO_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Methylphenylethanolamine or Phenylpropanolamine or N-Methyltyramine	(+-)-alpha-((Methylamino)methyl)benzenemethanol; (+-)-Halostachine; 2-(Methylamino)-1-phenylethanol; 2-Methylamino-1-phenylethanol; alpha-((Methylamino)methyl)-dl-Benzyl alcohol; alpha-(Methylaminomethyl)benzyl alcohol; Dl-alpha-(Methylaminomethyl)benzyl alcohol; Halostachine; N-Methylphenylethanolamine             		None	None	None	3.07067	2.292	2.377	2.61967	2.2365	3.779	0.229	2.3545	1.119	2.52267	1.878	1.87833	2.92867	2.093	2.294	2.376	3.3175	2.064	
150.0422364_MZ	C9H13NO_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Methylphenylethanolamine or Phenylpropanolamine or N-Methyltyramine	(+-)-alpha-((Methylamino)methyl)benzenemethanol; (+-)-Halostachine; 2-(Methylamino)-1-phenylethanol; 2-Methylamino-1-phenylethanol; alpha-((Methylamino)methyl)-dl-Benzyl alcohol; alpha-(Methylaminomethyl)benzyl alcohol; Dl-alpha-(Methylaminomethyl)benzyl alcohol; Halostachine; N-Methylphenylethanolamine             		None	None	None	6.272	6.3185	4.9125	4.205	4.16	7.596	5.532	4.839	2.7235	4.70967	
150.0592328_MZ	C9H13NO	Un	1.0	None	None	None	None	Putative assignment. N-Methylphenylethanolamine or Phenylpropanolamine or N-Methyltyramine	(+-)-alpha-((Methylamino)methyl)benzenemethanol; (+-)-Halostachine; 2-(Methylamino)-1-phenylethanol; 2-Methylamino-1-phenylethanol; alpha-((Methylamino)methyl)-dl-Benzyl alcohol; alpha-(Methylaminomethyl)benzyl alcohol; Dl-alpha-(Methylaminomethyl)benzyl alcohol; Halostachine; N-Methylphenylethanolamine             		None	None	None	2.25933	0.931	0.8	3.11067	4.31267	2.56375	2.277	2.757	4.643	3.114	0.883	1.7415	3.65567	4.9205	1.70333	1.47667	3.19433	
150.0593757_MZ	C9H13NO	Un	1.0	None	None	None	None	Putative assignment. N-Methylphenylethanolamine or Phenylpropanolamine or N-Methyltyramine	(+-)-alpha-((Methylamino)methyl)benzenemethanol; (+-)-Halostachine; 2-(Methylamino)-1-phenylethanol; 2-Methylamino-1-phenylethanol; alpha-((Methylamino)methyl)-dl-Benzyl alcohol; alpha-(Methylaminomethyl)benzyl alcohol; Dl-alpha-(Methylaminomethyl)benzyl alcohol; Halostachine; N-Methylphenylethanolamine             		None	None	None	5.602	4.39725	5.3175	4.264	4.4865	4.659	4.92075	5.0695	5.12325	6.00925	5.58675	4.4695	4.039	5.4715	5.33167	5.0465	4.8675	4.80825	
150.0801540_MZ	C9H13NO	Un	1.0	None	None	None	None	N-Methylphenylethanolamine or Phenylpropanolamine or N-Methyltyramine	(+-)-alpha-((Methylamino)methyl)benzenemethanol; (+-)-Halostachine; 2-(Methylamino)-1-phenylethanol; 2-Methylamino-1-phenylethanol; alpha-((Methylamino)methyl)-dl-Benzyl alcohol; alpha-(Methylaminomethyl)benzyl alcohol; Dl-alpha-(Methylaminomethyl)benzyl alcohol; Halostachine; N-Methylphenylethanolamine             		None	None	None	5.60575	6.42233	3.39025	5.06267	5.78075	4.179	3.677	4.18875	5.149	5.24167	5.01275	5.87225	7.008	5.62825	5.391	6.16875	4.6635	5.6305	
150.0865657_MZ	C9H13NO	Un	1.0	None	None	None	None	N-Methylphenylethanolamine or Phenylpropanolamine or N-Methyltyramine	(+-)-alpha-((Methylamino)methyl)benzenemethanol; (+-)-Halostachine; 2-(Methylamino)-1-phenylethanol; 2-Methylamino-1-phenylethanol; alpha-((Methylamino)methyl)-dl-Benzyl alcohol; alpha-(Methylaminomethyl)benzyl alcohol; Dl-alpha-(Methylaminomethyl)benzyl alcohol; Halostachine; N-Methylphenylethanolamine             		None	None	None	5.73025	5.69525	5.41925	6.39175	5.1395	5.241	4.262	4.677	4.75425	5.0775	4.92825	6.08275	5.09825	5.53425	5.09475	7.99925	6.01675	4.88675	
150.0867127_MZ	C9H13NO	Un	1.0	None	None	None	None	N-Methylphenylethanolamine or Phenylpropanolamine or N-Methyltyramine	(+-)-alpha-((Methylamino)methyl)benzenemethanol; (+-)-Halostachine; 2-(Methylamino)-1-phenylethanol; 2-Methylamino-1-phenylethanol; alpha-((Methylamino)methyl)-dl-Benzyl alcohol; alpha-(Methylaminomethyl)benzyl alcohol; Dl-alpha-(Methylaminomethyl)benzyl alcohol; Halostachine; N-Methylphenylethanolamine             		None	None	None	12.5005	12.333	12.1595	12.6018	11.608	12.907	11.1158	11.0533	11.2502	11.792	11.1348	12.101	11.7607	11.1163	11.5045	12.613	12.1333	10.8805	
150.0912364_MZ	C9H13NO	Un	1.0	None	None	None	None	N-Methylphenylethanolamine or Phenylpropanolamine or N-Methyltyramine	(+-)-alpha-((Methylamino)methyl)benzenemethanol; (+-)-Halostachine; 2-(Methylamino)-1-phenylethanol; 2-Methylamino-1-phenylethanol; alpha-((Methylamino)methyl)-dl-Benzyl alcohol; alpha-(Methylaminomethyl)benzyl alcohol; Dl-alpha-(Methylaminomethyl)benzyl alcohol; Halostachine; N-Methylphenylethanolamine             		None	None	None	1.0825	2.494	2.262	2.706	2.728	2.3995	1.22867	2.016	2.201	1.187	1.991	3.576	2.8	4.22967	3.6045	2.952	3.3975	
151.0260100_MZ	C5H4N4O2	Un	1.0	None	None	None	None	Xanthine or Oxypurinol or 6,8-Dihydroxypurine	1H-Purine-2; 6-diol; 2; 6(1; 3)-Purinedion; 2; 6-Dihydroxypurine; 2; 6-Dioxopurine; 3; 7-Dihydro-1H-purine-2; 6-dione; 3; 7-Dihydropurine-2; 6-dione; 9H-Purine-2; 6(1H; 3H)-dione; 9H-Purine-2; 6-diol; Dioxopurine; Isoxanthine; Pseudoxanthine; Purine-2; 6(1H; 3H)-dione; Purine-2; 6-diol; Xanthic oxide; Xanthin; Xanthine		None	None	None	9.11525	10.0188	8.98975	9.35775	10.3387	9.834	10.611	11.0285	9.82925	9.33175	10.3717	10.7747	8.94775	10.7957	10.945	9.8965	9.81625	11.5507	
151.0401347_MZ	C5H4N4O2	Un	1.0	None	None	None	None	Xanthine or Oxypurinol or 6,8-Dihydroxypurine	1H-Purine-2; 6-diol; 2; 6(1; 3)-Purinedion; 2; 6-Dihydroxypurine; 2; 6-Dioxopurine; 3; 7-Dihydro-1H-purine-2; 6-dione; 3; 7-Dihydropurine-2; 6-dione; 9H-Purine-2; 6(1H; 3H)-dione; 9H-Purine-2; 6-diol; Dioxopurine; Isoxanthine; Pseudoxanthine; Purine-2; 6(1H; 3H)-dione; Purine-2; 6-diol; Xanthic oxide; Xanthin; Xanthine		None	None	None	3.5415	2.346	2.911	3.035	2.403	2.60833	3.2875	4.5495	2.501	3.445	3.927	3.302	2.977	
151.0401875_MZ	C5H4N4O2	Un	1.0	None	None	None	None	Xanthine or Oxypurinol or 6,8-Dihydroxypurine	1H-Purine-2; 6-diol; 2; 6(1; 3)-Purinedion; 2; 6-Dihydroxypurine; 2; 6-Dioxopurine; 3; 7-Dihydro-1H-purine-2; 6-dione; 3; 7-Dihydropurine-2; 6-dione; 9H-Purine-2; 6(1H; 3H)-dione; 9H-Purine-2; 6-diol; Dioxopurine; Isoxanthine; Pseudoxanthine; Purine-2; 6(1H; 3H)-dione; Purine-2; 6-diol; Xanthic oxide; Xanthin; Xanthine		None	None	None	6.43725	6.104	5.289	4.9975	3.872	6.368	4.734	4.8585	5.4025	5.4775	6.18867	5.86025	4.778	5.255	5.4995	7.47025	3.75867	3.79025	
151.0627987_MZ	C6H12O3	Un	1.0	None	None	None	None	2-Hydroxy-3-methylpentanoic acid or (5R)-5-Hydroxyhexanoic acid or 5-Hydroxyhexanoic acid or D-Leucic acid or Leucinic acid or Hydroxyisocaproic acid or 2-Hydroxycaproic acid or 2-Ethyl-2-Hydroxybutyric acid or (R)-3-Hydroxyhexanoic acid or 6-Hydroxyhexanoic acid	(+)-2-Hydroxyisocaproate; (+)-2-Hydroxyisocaproic acid; (+)-a-Hydroxyisocaproate; (+)-a-Hydroxyisocaproic acid; (+)-alpha-Hydroxyisocaproate; (+)-alpha-Hydroxyisocaproic acid; (2S)-2-Hydroxy-4-methylpentanoate; (2S)-2-Hydroxy-4-methylpentanoic acid; (S)-2-hydroxy-4-methyl-Pentanoate; (S)-2-hydroxy-4-methyl-Pentanoic acid; (S)-2-Hydroxyisocaproate; (S)-2-Hydroxyisocaproic acid; (S)-Leucate; (S)-Leucic acid; Hydroxyisocaproate; Hydroxyisocaproic acid; L-2-Hydroxy-4-methylvalerate; L-2-Hydroxy-4-methylvaleric acid; L-2-Hydroxyisocaproate; L-2-Hydroxyisocaproic acid; L-a-Hydroxyisocaproate; L-a-Hydroxyisocaproic acid; L-alpha-Hydroxyisocaproate; L-alpha-Hydroxyisocaproic acid; L-Leucate; L-Leucic acid; S-2-Hydroxy-4-methylpentanoate; S-2-Hydroxy-4-methylpentanoic acid  		None	None	None	3.8345	4.08375	2.949	4.136	4.31175	3.515	3.56825	4.25625	3.9605	4.4075	3.943	4.79367	4.69867	4.39733	4.249	3.261	3.87567	4.41125	
151.0776419_MZ	C6H12O3	Un	1.0	None	None	None	None	2-Hydroxy-3-methylpentanoic acid or (5R)-5-Hydroxyhexanoic acid or 5-Hydroxyhexanoic acid or D-Leucic acid or Leucinic acid or Hydroxyisocaproic acid or 2-Hydroxycaproic acid or 2-Ethyl-2-Hydroxybutyric acid or (R)-3-Hydroxyhexanoic acid or 6-Hydroxyhexanoic acid	(+)-2-Hydroxyisocaproate; (+)-2-Hydroxyisocaproic acid; (+)-a-Hydroxyisocaproate; (+)-a-Hydroxyisocaproic acid; (+)-alpha-Hydroxyisocaproate; (+)-alpha-Hydroxyisocaproic acid; (2S)-2-Hydroxy-4-methylpentanoate; (2S)-2-Hydroxy-4-methylpentanoic acid; (S)-2-hydroxy-4-methyl-Pentanoate; (S)-2-hydroxy-4-methyl-Pentanoic acid; (S)-2-Hydroxyisocaproate; (S)-2-Hydroxyisocaproic acid; (S)-Leucate; (S)-Leucic acid; Hydroxyisocaproate; Hydroxyisocaproic acid; L-2-Hydroxy-4-methylvalerate; L-2-Hydroxy-4-methylvaleric acid; L-2-Hydroxyisocaproate; L-2-Hydroxyisocaproic acid; L-a-Hydroxyisocaproate; L-a-Hydroxyisocaproic acid; L-alpha-Hydroxyisocaproate; L-alpha-Hydroxyisocaproic acid; L-Leucate; L-Leucic acid; S-2-Hydroxy-4-methylpentanoate; S-2-Hydroxy-4-methylpentanoic acid  		None	None	None	4.23	0.22	3.731	2.57	3.613	4.47333	3.109	4.003	3.365	2.781	2.267	0.042	2.593	3.8435	2.5005	0.001	3.419	
151.0934002_MZ	C6H12O3	Un	1.0	None	None	None	None	Putative assignment. 2-Hydroxy-3-methylpentanoic acid or (5R)-5-Hydroxyhexanoic acid or 5-Hydroxyhexanoic acid or D-Leucic acid or Leucinic acid or Hydroxyisocaproic acid or 2-Hydroxycaproic acid or 2-Ethyl-2-Hydroxybutyric acid or (R)-3-Hydroxyhexanoic acid or 6-Hydroxyhexanoic acid	(+)-2-Hydroxyisocaproate; (+)-2-Hydroxyisocaproic acid; (+)-a-Hydroxyisocaproate; (+)-a-Hydroxyisocaproic acid; (+)-alpha-Hydroxyisocaproate; (+)-alpha-Hydroxyisocaproic acid; (2S)-2-Hydroxy-4-methylpentanoate; (2S)-2-Hydroxy-4-methylpentanoic acid; (S)-2-hydroxy-4-methyl-Pentanoate; (S)-2-hydroxy-4-methyl-Pentanoic acid; (S)-2-Hydroxyisocaproate; (S)-2-Hydroxyisocaproic acid; (S)-Leucate; (S)-Leucic acid; Hydroxyisocaproate; Hydroxyisocaproic acid; L-2-Hydroxy-4-methylvalerate; L-2-Hydroxy-4-methylvaleric acid; L-2-Hydroxyisocaproate; L-2-Hydroxyisocaproic acid; L-a-Hydroxyisocaproate; L-a-Hydroxyisocaproic acid; L-alpha-Hydroxyisocaproate; L-alpha-Hydroxyisocaproic acid; L-Leucate; L-Leucic acid; S-2-Hydroxy-4-methylpentanoate; S-2-Hydroxy-4-methylpentanoic acid  		None	None	None	7.233	7.44325	5.118	8.0165	8.267	6.742	7.0445	7.0505	6.95825	7.22133	6.62525	7.5275	8.509	7.3585	7.228	4.96675	4.71433	7.2155	
151.1130091_MZ	C10H16O	Un	1.0	None	None	None	None	(-)-trans-Carveol or Perillyl alcohol, Alpha-Pinene-oxide	2; 3-Epoxy-pinane; 2; 3-Epoxypinane; 2-Pinene oxide; alpha-Pinene 2; 3-oxide; alpha-Pinene epoxide; alpha-Pinene oxide; alpha-Pinene-oxide; Pinene oxide 		None	None	None	4.056	1.69867	3.85033	4.124	2.0495	3.001	4.867	3.626	4.52333	4.06833	2.79733	3.48433	3.1555	4.406	3.98333	2.56733	3.26467	3.775	
151.9518569_MZ	C7H11N3O_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylhistamine is a 4-(beta-Acetylaminoethyl)imidazole that is an intermediate in Histidine metabolism. It is generated from Histamine via the enzyme Transferases (EC 2.3.1.-). Histamine is an amine derived by enzymatic decarboxylation of histidine. It is a powerful stimulant of gastric secretion, a constrictor of bronchial smooth muscle, a vasodilator, and also a centrally acting neurotransmitter.	4-(2-Acetamidoethyl)imidazole; 4-(2-Acetylaminoethyl)imidazole; 4-(beta-Acetylaminoethyl)imidazole; Acetamide;  N-(2-(1H-imidazol-4-yl)ethyl)- (9CI); Acetamide;  N-(2-imidazol-4-ylethyl)- (8CI); Acetamide;  {N-[2-(1H-imidazol-4-yl)ethyl]-}; Acetylhistamine; AHN; Imidazole C-4(5) deriv. 1; N'-Acetylhistamine; N-(2-(1H-Imidazol-4-yl)ethyl)acetamide; N-(2-(1H-Imidazol-4-yl)ethyl)acetamide (ACD/Name 4.0); N-(2-(Imidazol-4-yl)ethyl)acetamide; N-(2-Imidazol-4-ylethyl)-Acetamide; N-.Omega.-acetylhistamine; N-Omega-acetyl-Histamine; N-Omega-acetylhistamine; N-[2-(1H-Imidazol-4-yl)ethyl]-Acetamide; N-[2-(1H-Imidazol-4-yl)ethyl]acetamide; N-[2-(3H-Imidazol-4-yl)ethyl]acetamide; Nomega-acetylhistamine       		None	None	None	8.30575	7.9335	7.697	8.07625	7.577	8.749	6.66675	7.00625	6.97275	7.62525	6.81975	7.941	7.624	6.9805	7.1635	8.28275	7.86175	6.85225	
152.0583763_MZ	C7H11N3O	Un	1.0	None	None	None	None	Putative assignment. N-Acetylhistamine is a 4-(beta-Acetylaminoethyl)imidazole that is an intermediate in Histidine metabolism. It is generated from Histamine via the enzyme Transferases (EC 2.3.1.-). Histamine is an amine derived by enzymatic decarboxylation of histidine. It is a powerful stimulant of gastric secretion, a constrictor of bronchial smooth muscle, a vasodilator, and also a centrally acting neurotransmitter.	4-(2-Acetamidoethyl)imidazole; 4-(2-Acetylaminoethyl)imidazole; 4-(beta-Acetylaminoethyl)imidazole; Acetamide;  N-(2-(1H-imidazol-4-yl)ethyl)- (9CI); Acetamide;  N-(2-imidazol-4-ylethyl)- (8CI); Acetamide;  {N-[2-(1H-imidazol-4-yl)ethyl]-}; Acetylhistamine; AHN; Imidazole C-4(5) deriv. 1; N'-Acetylhistamine; N-(2-(1H-Imidazol-4-yl)ethyl)acetamide; N-(2-(1H-Imidazol-4-yl)ethyl)acetamide (ACD/Name 4.0); N-(2-(Imidazol-4-yl)ethyl)acetamide; N-(2-Imidazol-4-ylethyl)-Acetamide; N-.Omega.-acetylhistamine; N-Omega-acetyl-Histamine; N-Omega-acetylhistamine; N-[2-(1H-Imidazol-4-yl)ethyl]-Acetamide; N-[2-(1H-Imidazol-4-yl)ethyl]acetamide; N-[2-(3H-Imidazol-4-yl)ethyl]acetamide; Nomega-acetylhistamine       		None	None	None	6.5025	5.471	11.8193	9.07875	5.112	8.492	3.36033	6.9225	5.70467	8.43575	6.2385	6.64475	9.17667	5.1975	7.6955	8.06975	9.92125	6.982	
152.0585445_MZ	C7H11N3O	Un	1.0	None	None	None	None	Putative assignment. N-Acetylhistamine is a 4-(beta-Acetylaminoethyl)imidazole that is an intermediate in Histidine metabolism. It is generated from Histamine via the enzyme Transferases (EC 2.3.1.-). Histamine is an amine derived by enzymatic decarboxylation of histidine. It is a powerful stimulant of gastric secretion, a constrictor of bronchial smooth muscle, a vasodilator, and also a centrally acting neurotransmitter.	4-(2-Acetamidoethyl)imidazole; 4-(2-Acetylaminoethyl)imidazole; 4-(beta-Acetylaminoethyl)imidazole; Acetamide;  N-(2-(1H-imidazol-4-yl)ethyl)- (9CI); Acetamide;  N-(2-imidazol-4-ylethyl)- (8CI); Acetamide;  {N-[2-(1H-imidazol-4-yl)ethyl]-}; Acetylhistamine; AHN; Imidazole C-4(5) deriv. 1; N'-Acetylhistamine; N-(2-(1H-Imidazol-4-yl)ethyl)acetamide; N-(2-(1H-Imidazol-4-yl)ethyl)acetamide (ACD/Name 4.0); N-(2-(Imidazol-4-yl)ethyl)acetamide; N-(2-Imidazol-4-ylethyl)-Acetamide; N-.Omega.-acetylhistamine; N-Omega-acetyl-Histamine; N-Omega-acetylhistamine; N-[2-(1H-Imidazol-4-yl)ethyl]-Acetamide; N-[2-(1H-Imidazol-4-yl)ethyl]acetamide; N-[2-(3H-Imidazol-4-yl)ethyl]acetamide; Nomega-acetylhistamine       		None	None	None	3.152	6.78625	8.569	8.3785	5.4035	4.196	4.89525	4.53725	5.0995	6.87825	7.21175	4.629	5.7455	4.2475	6.9385	6.562	8.7315	6.3215	
152.0661899_MZ	C7H11N3O	Un	1.0	None	None	None	None	Putative assignment. N-Acetylhistamine is a 4-(beta-Acetylaminoethyl)imidazole that is an intermediate in Histidine metabolism. It is generated from Histamine via the enzyme Transferases (EC 2.3.1.-). Histamine is an amine derived by enzymatic decarboxylation of histidine. It is a powerful stimulant of gastric secretion, a constrictor of bronchial smooth muscle, a vasodilator, and also a centrally acting neurotransmitter.	4-(2-Acetamidoethyl)imidazole; 4-(2-Acetylaminoethyl)imidazole; 4-(beta-Acetylaminoethyl)imidazole; Acetamide;  N-(2-(1H-imidazol-4-yl)ethyl)- (9CI); Acetamide;  N-(2-imidazol-4-ylethyl)- (8CI); Acetamide;  {N-[2-(1H-imidazol-4-yl)ethyl]-}; Acetylhistamine; AHN; Imidazole C-4(5) deriv. 1; N'-Acetylhistamine; N-(2-(1H-Imidazol-4-yl)ethyl)acetamide; N-(2-(1H-Imidazol-4-yl)ethyl)acetamide (ACD/Name 4.0); N-(2-(Imidazol-4-yl)ethyl)acetamide; N-(2-Imidazol-4-ylethyl)-Acetamide; N-.Omega.-acetylhistamine; N-Omega-acetyl-Histamine; N-Omega-acetylhistamine; N-[2-(1H-Imidazol-4-yl)ethyl]-Acetamide; N-[2-(1H-Imidazol-4-yl)ethyl]acetamide; N-[2-(3H-Imidazol-4-yl)ethyl]acetamide; Nomega-acetylhistamine       		None	None	None	4.56733	2.5845	2.7215	4.85	2.9445	2.71467	3.05625	2.67867	4.194	2.974	4.50625	3.7155	3.874	5.03433	3.71367	3.5455	3.70725	
153.0194247_MZ	C7H6O4	Un	1.0	None	None	None	None	Gentisic acid or 2-Pyrocatechuic acid or Protocatechuic acid or 3,5-Dihydroxyphenylbenzoic acid	2; 5-Dihydroxybenzoate; 2; 5-Dihydroxybenzoic acid; 2; 5-Dioxybenzoate; 2; 5-Dioxybenzoic acid; 3; 6-Dihydroxybenzoate; 3; 6-Dihydroxybenzoic acid; 5-Hydroxy-Salicylate; 5-Hydroxy-Salicylic acid; 5-Hydroxysalicylate; 5-Hydroxysalicylic acid; Carboxyhydroqui; Dihydroxybenzoicacid; Gensigen; Gensigon; Gentisate; Gentisic acid; Gentisinate; Gentisinic acid; Hydroquicarboxylate; Hydroquicarboxylic acid  		None	None	None	3.759	3.30467	4.224	2.98033	4.3325	5.092	10.093	3.668	4.923	5.9665	3.558	3.347	3.165	3.6705	6.426	3.8275	
153.0308027_MZ	C7H6O4	Un	1.0	None	None	None	None	Gentisic acid or 2-Pyrocatechuic acid or Protocatechuic acid or 3,5-Dihydroxyphenylbenzoic acid	2; 5-Dihydroxybenzoate; 2; 5-Dihydroxybenzoic acid; 2; 5-Dioxybenzoate; 2; 5-Dioxybenzoic acid; 3; 6-Dihydroxybenzoate; 3; 6-Dihydroxybenzoic acid; 5-Hydroxy-Salicylate; 5-Hydroxy-Salicylic acid; 5-Hydroxysalicylate; 5-Hydroxysalicylic acid; Carboxyhydroqui; Dihydroxybenzoicacid; Gensigen; Gensigon; Gentisate; Gentisic acid; Gentisinate; Gentisinic acid; Hydroquicarboxylate; Hydroquicarboxylic acid  		None	None	None	1.758	3.48733	2.889	3.363	4.26533	3.237	4.01175	2.758	4.3665	3.28975	4.309	5.2305	4.15333	5.37633	3.797	4.94375	
153.0422488_MZ	C8H10O3	Un	1.0	None	None	None	None	Hydroxytyrosol is a polyphenol extracted from virgin olive oil and a natural antioxidant. It has a protective effect in preventing protein damage induced by ultraviolet radiation (PMID: 15749387). Research results suggest that Hydroxytyrosol could exert its antioxidant effect by scavenging hydrogen peroxide but not superoxide anion released during the respiratory burst(PMID: 15476671).	2-(3; 4-Dihydroxyphenyl)ethanol; 3; 4-Dihydroxyphenylethanol; 3-Hydroxytyrosol; 4-(2-Hydroxyethyl)-1; 2-Benzenediol; beta-3; 4-Dihydroxyphenylethyl alcohol; Dopet; Hydroxytyrosol              		None	None	None	11.5992	12.0728	10.584	11.8155	12.236	11.559	11.3658	11.0948	11.5767	11.421	11.2273	11.8733	11.374	12.0332	11.8615	11.2723	11.6275	12.007	
153.0563906_MZ	C8H10O3	Un	1.0	None	None	None	None	Hydroxytyrosol is a polyphenol extracted from virgin olive oil and a natural antioxidant. It has a protective effect in preventing protein damage induced by ultraviolet radiation (PMID: 15749387). Research results suggest that Hydroxytyrosol could exert its antioxidant effect by scavenging hydrogen peroxide but not superoxide anion released during the respiratory burst(PMID: 15476671).	2-(3; 4-Dihydroxyphenyl)ethanol; 3; 4-Dihydroxyphenylethanol; 3-Hydroxytyrosol; 4-(2-Hydroxyethyl)-1; 2-Benzenediol; beta-3; 4-Dihydroxyphenylethyl alcohol; Dopet; Hydroxytyrosol              		None	None	None	3.7835	3.534	4.908	2.89933	2.956	3.697	4.2595	3.049	2.58967	3.22	2.41667	3.59767	3.03	2.4935	3.43533	4.05633	3.207	3.16867	
153.1269621_MZ	C4H10N2O3_circa	Un	1.0	None	None	None	None	Provisional assignment. Canavanine reacts with water to produce L-canaline and urea. The reaction is catalyzed by arginase. L-canaline reacts with carbamoyl-phosphate to produce O-ureidohomoserine and phosphate. The reaction is catalyzed by ornithine carbamoyltransferase.	L-2-Amino-4-(aminooxy)butyrate; L-2-Amino-4-(aminooxy)butyric acid; L-a-Amino-g-(aminooxy)-N-butyric acid; L-alpha-Amino-gamma-(aminooxy)-N-butyric acid		None	None	None	3.904	1.8395	4.0155	3.378	3.042	4.601	4.74675	3.90525	3.72825	3.4045	3.04975	3.95167	2.587	4.418	4.02175	4.879	5.68033	3.44567	
153.1272844_MZ	C4H10N2O3_circa	Un	1.0	None	None	None	None	Provisional assignment. Canavanine reacts with water to produce L-canaline and urea. The reaction is catalyzed by arginase. L-canaline reacts with carbamoyl-phosphate to produce O-ureidohomoserine and phosphate. The reaction is catalyzed by ornithine carbamoyltransferase.	L-2-Amino-4-(aminooxy)butyrate; L-2-Amino-4-(aminooxy)butyric acid; L-a-Amino-g-(aminooxy)-N-butyric acid; L-alpha-Amino-gamma-(aminooxy)-N-butyric acid		None	None	None	4.719	2.637	2.45	3.248	2.239	0.492	4.40975	4.69533	2.058	3.1285	4.06375	1.79633	0.482	2.25633	5.256	1.04533	1.776	4.57533	
154.0521588_MZ	C6H9N3O2	Un	1.0	None	None	None	None	Histidine is an alpha-amino acid with an imidazole functional group. It is one of the 22 proteinogenic amino acids. Histidine was first isolated by German physician Albrecht Kossel in 1896. Histidine is an essential amino acid in humans and other mammals. It was initially thought that it was only essential for infants, but longer-term studies established that it is also essential for adults. Infants four to six months old require 33 mg/kg of histidine. It is not clear how adults make small amounts of histidine, and dietary sources probably account for most of the histidine in the body. Histidine is a precursor for histamine and carnosine biosynthesis. Inborn errors of histidine metabolism exist and are marked by increased histidine levels in the blood. Elevated blood histidine is accompanied by a wide range of symptoms, from mental and physical retardation to poor intellectual functioning, emotional instability, tremor, ataxia and psychosis. Histidine and other imidazole compounds have anti-oxidant, anti-inflammatory and anti-secretory properties (PMID: 9605177). The efficacy of L-histidine in protecting inflamed tissue is attributed to the capacity of the imidazole ring to scavenge reactive oxygen species (ROS) generated by cells during acute inflammatory response (PMID: 9605177). Histidine, when administered in therapeutic quantities is able to inhibit cytokines and growth factors involved in cell and tissue damage (US patent 6150392). Histidine in medical therapies has its most promising trials in rheumatoid arthritis where up to 4.5 g daily have been used effectively in severely affected patients. Arthritis patients have been found to have low serum histidine levels, apparently because of very rapid removal of histidine from their blood (PMID: 1079527). Other patients besides arthritis patients that have been found to be low in serum histidine are those with chronic renal failure. Urinary levels of histidine are reduced in pediatric patients with pneumonia. (PMID: 2084459). Asthma patients exhibit increased serum levels of histidine over normal controls (PMID: 23517038).  Serum histidine levels are lower and are negatively associated with inflammation and oxidative stress in obese women (PMID: 23361591).  Histidine supplementation has been shown to reduce insulin resistance, reduce BMI and fat mass and suppress inflammation and oxidative stress in obese women with metabolic syndrome.  Histidine appears to suppress pro-inflammatory cytokine expression, possibly via the NF-κB pathway, in adipocytes (PMID: 23361591). Low plasma concentrations of histidine are associated with protein-energy wasting, inflammation, oxidative stress, and greater mortality in chronic kidney disease patients (PMID: 18541578). Histidine may have many other possible functions because it is the precursor of the ubiquitous neurohormone-neurotransmitter histamine. Histidine increases histamine in the blood and probably in the brain. Low blood histamine with low serum histidine occurs in rheumatoid arthritis patients. Low blood histamine also occurs in some manic, schizophrenic, high copper and hyperactive groups of psychiatric patients. Histidine is a useful therapy in all patients with low histamine levels. (http://www.dcnutrition.com ).	(S)-1H-Imidazole-4-alanine; (S)-2-Amino-3-(4-imidazolyl)propionsaeure; (S)-4-(2-Amino-2-carboxyethyl)imidazole; (S)-a-Amino-1H-imidazole-4-propanoate; (S)-a-Amino-1H-imidazole-4-propanoic acid; (S)-alpha-Amino-1H-imidazole-4-propanoate; (S)-alpha-Amino-1H-imidazole-4-propanoic acid; (S)-alpha-Amino-1H-imidazole-4-propionate; (S)-alpha-Amino-1H-imidazole-4-propionic acid; (S)-Histidine; (S)1H-Imidazole-4-alanine; 3-(1H-Imidazol-4-yl)-L-Alanine; Amino-1H-imidazole-4-propanoate; Amino-1H-imidazole-4-propanoic acid; Amino-4-imidazoleproprionate; Amino-4-imidazoleproprionic acid; Glyoxaline-5-alanine; His; Histidine; L-(-)-Histidine  		None	None	None	5.31675	7.1705	5.02775	7.15675	4.082	5.923	4.07	5.83375	5.53625	5.326	5.11933	4.24575	5.20167	3.81575	5.633	4.3025	5.40033	4.954	
154.0622325_MZ	C6H9N3O2	Un	1.0	None	None	None	None	Histidine is an alpha-amino acid with an imidazole functional group. It is one of the 22 proteinogenic amino acids. Histidine was first isolated by German physician Albrecht Kossel in 1896. Histidine is an essential amino acid in humans and other mammals. It was initially thought that it was only essential for infants, but longer-term studies established that it is also essential for adults. Infants four to six months old require 33 mg/kg of histidine. It is not clear how adults make small amounts of histidine, and dietary sources probably account for most of the histidine in the body. Histidine is a precursor for histamine and carnosine biosynthesis. Inborn errors of histidine metabolism exist and are marked by increased histidine levels in the blood. Elevated blood histidine is accompanied by a wide range of symptoms, from mental and physical retardation to poor intellectual functioning, emotional instability, tremor, ataxia and psychosis. Histidine and other imidazole compounds have anti-oxidant, anti-inflammatory and anti-secretory properties (PMID: 9605177). The efficacy of L-histidine in protecting inflamed tissue is attributed to the capacity of the imidazole ring to scavenge reactive oxygen species (ROS) generated by cells during acute inflammatory response (PMID: 9605177). Histidine, when administered in therapeutic quantities is able to inhibit cytokines and growth factors involved in cell and tissue damage (US patent 6150392). Histidine in medical therapies has its most promising trials in rheumatoid arthritis where up to 4.5 g daily have been used effectively in severely affected patients. Arthritis patients have been found to have low serum histidine levels, apparently because of very rapid removal of histidine from their blood (PMID: 1079527). Other patients besides arthritis patients that have been found to be low in serum histidine are those with chronic renal failure. Urinary levels of histidine are reduced in pediatric patients with pneumonia. (PMID: 2084459). Asthma patients exhibit increased serum levels of histidine over normal controls (PMID: 23517038).  Serum histidine levels are lower and are negatively associated with inflammation and oxidative stress in obese women (PMID: 23361591).  Histidine supplementation has been shown to reduce insulin resistance, reduce BMI and fat mass and suppress inflammation and oxidative stress in obese women with metabolic syndrome.  Histidine appears to suppress pro-inflammatory cytokine expression, possibly via the NF-κB pathway, in adipocytes (PMID: 23361591). Low plasma concentrations of histidine are associated with protein-energy wasting, inflammation, oxidative stress, and greater mortality in chronic kidney disease patients (PMID: 18541578). Histidine may have many other possible functions because it is the precursor of the ubiquitous neurohormone-neurotransmitter histamine. Histidine increases histamine in the blood and probably in the brain. Low blood histamine with low serum histidine occurs in rheumatoid arthritis patients. Low blood histamine also occurs in some manic, schizophrenic, high copper and hyperactive groups of psychiatric patients. Histidine is a useful therapy in all patients with low histamine levels. (http://www.dcnutrition.com ).	(S)-1H-Imidazole-4-alanine; (S)-2-Amino-3-(4-imidazolyl)propionsaeure; (S)-4-(2-Amino-2-carboxyethyl)imidazole; (S)-a-Amino-1H-imidazole-4-propanoate; (S)-a-Amino-1H-imidazole-4-propanoic acid; (S)-alpha-Amino-1H-imidazole-4-propanoate; (S)-alpha-Amino-1H-imidazole-4-propanoic acid; (S)-alpha-Amino-1H-imidazole-4-propionate; (S)-alpha-Amino-1H-imidazole-4-propionic acid; (S)-Histidine; (S)1H-Imidazole-4-alanine; 3-(1H-Imidazol-4-yl)-L-Alanine; Amino-1H-imidazole-4-propanoate; Amino-1H-imidazole-4-propanoic acid; Amino-4-imidazoleproprionate; Amino-4-imidazoleproprionic acid; Glyoxaline-5-alanine; His; Histidine; L-(-)-Histidine  		None	None	None	4.687	2.507	2.6795	3.954	6.361	5.2705	6.5845	5.328	2.0675	2.735	5.46	4.8505	6.077	
155.0677738_MZ	C6H8N2O3	Un	1.0	None	None	None	None	Putative assignment. 5-Hydroxymethyl-4-methyluracil or 4-Imidazolone-5-propionic acid or Imidazolelactic acid	1-Imidazolelactate; 1-Imidazolelactic acid; 2-Hydroxy-3-[4-imidazolyl]-propanoate; 2-Hydroxy-3-[4-imidazolyl]-propanoic acid		None	None	None	2.345	1.9015	3.40333	2.104	1.441	1.502	1.15525	3.135	0.85875	2.98275	2.23	1.74733	1.50767	1.42225	2.2645	1.0845	2.04133	1.94233	
155.1060906_MZ	C9H16O2	Un	1.0	None	None	None	None	4-Hydroxynonenal (HNE), one of the major end products of lipid peroxidation, has been shown to be involved in signal transduction and available evidence suggests that it can affect cell cycle events in a concentration-dependent manner. glutathione S-transferases (GSTs) can modulate the intracellular concentrations of HNE by affecting its generation during lipid peroxidation by reducing hydroperoxides and also by converting it into a glutathione conjugate. Overexpression of the Alpha class GSTs in cells leads to lower steady-state levels of HNE, and these cells acquire resistance to apoptosis induced by lipid peroxidation-causing agents such as H(2)O(2), UVA, superoxide anion, and pro-oxidant xenobiotics, suggesting that signaling for apoptosis by these agents is transduced through HNE. Cells with the capacity to exclude HNE from the intracellular environment at a faster rate are relatively more resistant to apoptosis caused by H(2)O(2), UVA, superoxide anion, and pro-oxidant xenobiotics as well as by HNE, suggesting that HNE may be a common denominator in mechanisms of apoptosis caused by oxidative stress. Transfection of adherent cells with HNE-metabolizing GSTs leads to transformation of these cells due to depletion of HNE. (PMID 15288119).	4-Hydroxy-2; 3-nal; 4-Hydroxy-2-Nonenal; 4-Hydroxynon-2-enal; 4-Hydroxynal; trans-4-Hydroxy-2-nal               		None	None	None	4.9255	1.88933	3.55333	2.787	2.20925	2.131	4.879	3.527	2.48075	2.874	4.72433	2.25625	1.653	2.7125	3.891	1.824	1.24867	3.22225	
155.1067947_MZ	C9H16O2	Un	1.0	None	None	None	None	4-Hydroxynonenal (HNE), one of the major end products of lipid peroxidation, has been shown to be involved in signal transduction and available evidence suggests that it can affect cell cycle events in a concentration-dependent manner. glutathione S-transferases (GSTs) can modulate the intracellular concentrations of HNE by affecting its generation during lipid peroxidation by reducing hydroperoxides and also by converting it into a glutathione conjugate. Overexpression of the Alpha class GSTs in cells leads to lower steady-state levels of HNE, and these cells acquire resistance to apoptosis induced by lipid peroxidation-causing agents such as H(2)O(2), UVA, superoxide anion, and pro-oxidant xenobiotics, suggesting that signaling for apoptosis by these agents is transduced through HNE. Cells with the capacity to exclude HNE from the intracellular environment at a faster rate are relatively more resistant to apoptosis caused by H(2)O(2), UVA, superoxide anion, and pro-oxidant xenobiotics as well as by HNE, suggesting that HNE may be a common denominator in mechanisms of apoptosis caused by oxidative stress. Transfection of adherent cells with HNE-metabolizing GSTs leads to transformation of these cells due to depletion of HNE. (PMID 15288119).	4-Hydroxy-2; 3-nal; 4-Hydroxy-2-Nonenal; 4-Hydroxynon-2-enal; 4-Hydroxynal; trans-4-Hydroxy-2-nal               		None	None	None	5.1645	3.29225	6.144	5.79375	4.676	5.894	6.75825	5.9045	5.58125	4.24225	4.89775	4.7725	4.4915	4.28875	7.11633	5.98625	5.2185	5.1685	
155.1070876_MZ	C9H16O2	Un	1.0	None	None	None	None	4-Hydroxynonenal (HNE), one of the major end products of lipid peroxidation, has been shown to be involved in signal transduction and available evidence suggests that it can affect cell cycle events in a concentration-dependent manner. glutathione S-transferases (GSTs) can modulate the intracellular concentrations of HNE by affecting its generation during lipid peroxidation by reducing hydroperoxides and also by converting it into a glutathione conjugate. Overexpression of the Alpha class GSTs in cells leads to lower steady-state levels of HNE, and these cells acquire resistance to apoptosis induced by lipid peroxidation-causing agents such as H(2)O(2), UVA, superoxide anion, and pro-oxidant xenobiotics, suggesting that signaling for apoptosis by these agents is transduced through HNE. Cells with the capacity to exclude HNE from the intracellular environment at a faster rate are relatively more resistant to apoptosis caused by H(2)O(2), UVA, superoxide anion, and pro-oxidant xenobiotics as well as by HNE, suggesting that HNE may be a common denominator in mechanisms of apoptosis caused by oxidative stress. Transfection of adherent cells with HNE-metabolizing GSTs leads to transformation of these cells due to depletion of HNE. (PMID 15288119).	4-Hydroxy-2; 3-nal; 4-Hydroxy-2-Nonenal; 4-Hydroxynon-2-enal; 4-Hydroxynal; trans-4-Hydroxy-2-nal               		None	None	None	4.678	3.84725	5.01625	2.29275	4.08175	5.507	4.155	4.35675	3.3115	4.16	4.4695	3.45325	3.48975	3.8015	4.56875	5.13375	4.687	3.7085	
156.0811087_MZ	C7H11NO3	Un	1.0	None	None	None	None	3-Methylcrotonylglycine or Tiglylglycine	(E)-N-(2-methyl-1-oxo-2-butenyl)-Glycine; N-((E)-2-Methyl-but-2-enoyl)-glycine; N-Tigloylglycine; N-Tiglylglycine		None	None	None	3.0395	2.4435	2.794	3.5035	3.17167	2.797	2.76625	3.401	3.76533	2.836	2.416	3.47567	3.275	2.69533	2.295	2.734	4.18533	
156.9823329_MZ	C4H6N4O3_circa	Un	1.0	None	None	None	None	Provisional assignment. Allantoin is a diureide of glyoxylic acid with the chemical formula C4H6N4O3. It is also called 5-ureidohydantoin, glyoxyldiureide, and 5-ureidohydantoin. It is a product of oxidation of uric acid. It is a product of purine metabolism in most mammals except higher apes, and it is present in their urine. In humans, uric acid is excreted instead of allantoin. The presence of allantoin in the urine can be an indication of microbial overgrowth or it can be created via non-enzymatic means through high levels of reactive oxygen species. In this regard Allantoin is sometimes used as a marker of oxidative stress. Allantoin can be isolated from cow urine or as a botanical extract of the comfrey plant. It has long been used for its healing, soothing, and anti-irritating properties. Allantoin helps to heal wounds and skin irritations and stimulates the growth of healthy tissue. Allantoin can be found in anti-acne products, sun care products, and clarifying lotions because of its ability to help heal minor wounds and promote healthy skin. Allantoin is frequently present in toothpaste, mouthwash, and other oral hygiene products as well as shampoos, lipsticks, various cosmetic lotions and creams and other cosmetic and pharmaceutical products.	(S)-allantoin; 2; 5-Dioxo-4-imidazolidinyl-urea; 4-Ureido-2; 5-Imidazolidinedione; 5-Ureido-Hydantoin; 5-Ureidohydantoin; 5-Ureidohydrantoin; Alantan; Allantoin; Allantol; Alloxantin; AVC/Dienestrolcream; Cordianine; D00121; Fancol TOIN; Glyoxyldiureid; Glyoxyldiureide; Glyoxylic diureide; N-(2; 5-Dioxo-4-imidazolidinyl)urea; Psoralon; Sebical; Septalan       		None	None	None	7.4035	7.186	7.393	8.08025	7.0285	8.025	6.0465	6.3135	7.313	7.79075	6.85775	7.369	7.63475	6.4555	8.1865	8.463	7.989	5.02775	
157.0149824_MZ	C4H6N4O3	Un	1.0	None	None	None	None	Putative assignment. Allantoin is a diureide of glyoxylic acid with the chemical formula C4H6N4O3. It is also called 5-ureidohydantoin, glyoxyldiureide, and 5-ureidohydantoin. It is a product of oxidation of uric acid. It is a product of purine metabolism in most mammals except higher apes, and it is present in their urine. In humans, uric acid is excreted instead of allantoin. The presence of allantoin in the urine can be an indication of microbial overgrowth or it can be created via non-enzymatic means through high levels of reactive oxygen species. In this regard Allantoin is sometimes used as a marker of oxidative stress. Allantoin can be isolated from cow urine or as a botanical extract of the comfrey plant. It has long been used for its healing, soothing, and anti-irritating properties. Allantoin helps to heal wounds and skin irritations and stimulates the growth of healthy tissue. Allantoin can be found in anti-acne products, sun care products, and clarifying lotions because of its ability to help heal minor wounds and promote healthy skin. Allantoin is frequently present in toothpaste, mouthwash, and other oral hygiene products as well as shampoos, lipsticks, various cosmetic lotions and creams and other cosmetic and pharmaceutical products.	(S)-allantoin; 2; 5-Dioxo-4-imidazolidinyl-urea; 4-Ureido-2; 5-Imidazolidinedione; 5-Ureido-Hydantoin; 5-Ureidohydantoin; 5-Ureidohydrantoin; Alantan; Allantoin; Allantol; Alloxantin; AVC/Dienestrolcream; Cordianine; D00121; Fancol TOIN; Glyoxyldiureid; Glyoxyldiureide; Glyoxylic diureide; N-(2; 5-Dioxo-4-imidazolidinyl)urea; Psoralon; Sebical; Septalan       		None	None	None	3.20075	2.70833	3.48	4.44167	3.58925	4.221	3.49175	4.547	4.76325	3.51175	3.624	4.8355	4.58925	4.3825	4.4595	5.07433	3.66967	3.7145	
157.0873783_MZ	C8H14O3	Un	1.0	None	None	None	None	cis-4-Hydroxycyclohexylacetic acid or trans-4-Hydroxycyclohexylacetic acid or 3-Oxooctanoic acid or Alpha-Ketooctanoic acid	3-Oxo-Octanoate; 3-Oxo-Octanoic acid; 3-Oxooctanoate; 3-Oxooctanoic acid		None	None	None	4.646	4.243	5.057	3.542	3.055	4.303	2.2215	2.6	3.2975	5.553	3.906	3.85367	5.856	4.714	4.2635	4.4495	3.462	
158.0458317_MZ	C7H13NO3	Un	1.0	None	None	None	None	Putative assignment. 2-Methylbutyrylglycine or Isovalerylglycine or Valerylglycine or N-Acetylvaline or 3-Dehydrocarnitine or 5-Acetamidovalerate	(2-methyl-butyrylamino)-acetate; (2-methyl-butyrylamino)-acetic acid; 2-MBG; 2-methylbutyryl glycine; 2-Methylbutyrylglycine; a-Methylbutyrylglycine; alpha-Methylbutyrylglycine; N-(2-Methylbutyryl)glycine; N-Sec-Valerylglycine             		None	None	None	5.5445	6.4215	5.04667	6.0585	3.08	4.357	6.4555	6.983	5.377	4.587	4.56733	3.9615	4.745	5.3165	7.3905	4.243	2.174	6.95	
158.1178929_MZ	C8H17NO2	Un	1.0	None	None	None	None	alpha-Aminooctanoic acid is an amino compound found occasionally in human urine. (PMID: 13447222). alpha-Aminooctanoic acid has been found in one case in the milk of a lactating mother at the 144th day of lactation. (Science and Culture (1960), 26 186-7.).	(+/-)-2-amino-octanoate; (+/-)-2-amino-octanoic acid; 2-Amino-dl-caprylate; 2-Amino-dl-caprylic acid; 2-Amino-dl-octanoate; 2-Amino-dl-octanoic acid; 2-Aminooctanoate; 2-Aminooctanoic acid; Dl-2-aminocaprylate; Dl-2-aminocaprylic acid; DL-2-Aminooctanoate; DL-2-Aminooctanoic acid; Dl-alpha-amino-N-caprylate; Dl-alpha-amino-N-caprylic acid 		None	None	None	3.4635	3.098	6.675	4.6585	3.14033	3.93933	3.001	1.1935	3.685	4.131	0.024	1.833	3.5925	4.344	1.605	1.323	5.492	
158.1546857_MZ	C8H17NO2	Un	1.0	None	None	None	None	Putative assignment. alpha-Aminooctanoic acid is an amino compound found occasionally in human urine. (PMID: 13447222). alpha-Aminooctanoic acid has been found in one case in the milk of a lactating mother at the 144th day of lactation. (Science and Culture (1960), 26 186-7.).	(+/-)-2-amino-octanoate; (+/-)-2-amino-octanoic acid; 2-Amino-dl-caprylate; 2-Amino-dl-caprylic acid; 2-Amino-dl-octanoate; 2-Amino-dl-octanoic acid; 2-Aminooctanoate; 2-Aminooctanoic acid; Dl-2-aminocaprylate; Dl-2-aminocaprylic acid; DL-2-Aminooctanoate; DL-2-Aminooctanoic acid; Dl-alpha-amino-N-caprylate; Dl-alpha-amino-N-caprylic acid 		None	None	None	5.297	4.03933	4.46975	4.29625	4.491	5.723	4.01925	4.2595	3.81225	5.016	4.187	5.0815	4.795	4.63625	4.575	5.63825	4.08425	4.55775	
159.0663506_MZ	C7H12O4	Un	1.0	None	None	None	None	3-Methyladipic acid or Pimelic acid or 3,3-Dimethylglutaric acid	(+/-)-3-Methyladipic acid; 3-Methyl-hexanedioate; 3-Methyl-hexanedioic acid; 3-Methyladipate; 3-Methylhexanedioate; 3-Methylhexanedioic acid; b-Methyl-Adipic acid; B-Methyladipate; B-Methyladipic acid; beta-Methyl-Adipic acid; beta-Methyladipate; beta-Methyladipic acid  		None	None	None	4.908	6.688	6.832	8.926	5.595	6.884	3.163	2.81767	5.8105	5.032	7.777	
159.0931966_MZ	C8H16O3	Un	1.0	None	None	None	None	7-Hydroxyoctanoic acid or Hydroxyoctanoic acid or 3-Hydroxyoctanoic acid or (R)-2-Hydroxycaprylic acid or (R)-3-Hydroxyoctanoic acid	7-Hydroxy-Octanoate; 7-Hydroxy-Octanoic acid; 7-Hydroxyoctanoate; 7-Hydroxyoctanoic acid		None	None	None	9.1295	7.946	9.81925	8.8795	7.516	9.007	8.32275	8.42175	7.881	8.32075	8.4245	8.8185	8.41375	8.15525	8.747	8.76225	9.518	7.7625	
159.1176389_MZ	C7H16N2O2	Un	1.0	None	None	None	None	N(6)-Methyllysine or Isoputreanine	(2S)-2-amino-6-(methylamino)hexanoate; (2S)-2-amino-6-(methylamino)hexanoic acid; (S)-2-amino-6-methylaminohexanoate; (S)-2-amino-6-methylaminohexanoic acid; epsilon-Methyllysine; epsilon-N-Methyllysine; N(6)-Methyl-L-lysine; N(6)-Methyllysine; N(zeta)-Methyllysine; N-epsilon-Methyllysine; N-Methyl-lysine; N6-Methyl-L-lysine  		None	None	None	1.7695	1.573	2.235	7.193	3.761	2.536	4.898	6.6945	4.793	6.648	2.431	2.589	2.908	
160.0402650_MZ	C9H7NO2	Un	1.0	None	None	None	None	2-Indolecarboxylic acid or Indole-3-carboxylic acid or 4,6-Dihydroxyquinoline	4; 6-Quinolinediol; Quinoline-4; 6-diol		None	None	None	7.8775	6.007	7.1225	6.92567	4.9675	3.071	9.1125	7.08067	7.68067	6.6845	9.5885	5.02	6.59133	10.3915	7.79	10.6595	
160.0403906_MZ	C9H7NO2	Un	1.0	None	None	None	None	2-Indolecarboxylic acid or Indole-3-carboxylic acid or 4,6-Dihydroxyquinoline	4; 6-Quinolinediol; Quinoline-4; 6-diol		None	None	None	5.09	5.676	5.7085	4.91167	3.1555	3.929	5.6925	4.58033	3.97725	4.285	5.2945	4.8895	2.773	3.788	6.604	3.243	5.5915	
160.0405450_MZ	C9H7NO2	Un	1.0	None	None	None	None	2-Indolecarboxylic acid or Indole-3-carboxylic acid or 4,6-Dihydroxyquinoline	4; 6-Quinolinediol; Quinoline-4; 6-diol		None	None	None	5.994	6.234	7.914	4.82767	4.804	7.2895	6.7855	3.86	4.804	5.9485	6.477	3.48567	3.94567	7.424	5.016	3.7545	
160.0616189_MZ	C6H11NO4	Un	1.0	None	None	None	None	Aminoadipic acid (2-aminoadipate) is a metabolite in the principal biochemical pathway of lysine. It is an intermediate in the metabolism (i.e. breakdown or degradation) of lysine and saccharopine.(Wikipedia).   It antagonizes neuroexcitatory activity modulated by the glutamate receptor, N-methyl-D-aspartate; (NMDA). Aminoadipic has also been shown to inhibit the production of kynurenic acid in brain tissue slices (PMID: 8566117). Kynurenic acid is a broad spectrum excitatory amino acid receptor antagonist. Recent studies have shown that aminoadipic acid is elevated in prostate biopsy tissues from prostate cancer patients (PMID: 23737455).  Mutations in DHTKD1 (dehydrogenase E1 and transketolase domain-containing protein 1) have been shown to cause human 2-aminoadipic and 2-oxoadipic aciduria via impaired turnover of decarboxylation 2-oxoadipate to glutaryl-CoA, which is the last step in the lysine degradation pathway (PMID: 23141293).  Aging, diabetes, sepsis and renal failure are known to catalyze the oxidation of lysyl residues to 2-aminoadipic acid in human skin collagen and potentially other tissues (PMID: 18448817).  Proteolytic breakdown of these tissues can lead to the release of free 2-aminoadipic acid.  Studies in rats indicate that aminoadipic acid (along with the 3 branched chain amino acid – Leu, Val and Ile) levels are elevated in the pre-diabetic phase and so aminoadipic acid may serve as a predictive biomarker for the development of diabetes. (PMID: 15389298). Long-term hyperglycemia of endothelial cells leads to elevated levels of aminoadipate which is though to be a sign of lysine breakdown through oxidative stress and reactive oxygen species (ROS) (PMID: 21961526).  2-aminoadipate is a potential small-molecule marker of oxidative stress (PMID: 21647514)	(+/-)-2-Aminoadipate; (+/-)-2-Aminoadipic acid; 2-Aminoadipate; 2-Aminoadipic acid; a-Aminoadipate; a-Aminoadipic acid; alpha-Amino-adipic acid; alpha-Aminoadipate; alpha-Aminoadipic acid; Aminoadipate; DL-2-Aminoadipate; DL-2-Aminoadipic acid; DL-2-Aminohexanedioate; DL-2-Aminohexanedioic acid; DL-a-Aminoadipate; DL-a-Aminoadipic acid; DL-alpha-Aminoadipate; DL-alpha-Aminoadipic acid; L-2-Aminoadipate; L-2-Aminoadipic acid; L-2-Aminohexanedioate; L-2-Aminohexanedioic acid; L-alpha-Aminoadipate; L-alpha-Aminoadipic acid		None	None	None	4.442	4.839	4.578	3.107	5.23367	4.368	5.009	7.5915	4.349	1.372	1.46	5.0485	2.752	3.55167	
160.0618684_MZ	C6H11NO4	Un	1.0	None	None	None	None	Aminoadipic acid (2-aminoadipate) is a metabolite in the principal biochemical pathway of lysine. It is an intermediate in the metabolism (i.e. breakdown or degradation) of lysine and saccharopine.(Wikipedia).   It antagonizes neuroexcitatory activity modulated by the glutamate receptor, N-methyl-D-aspartate; (NMDA). Aminoadipic has also been shown to inhibit the production of kynurenic acid in brain tissue slices (PMID: 8566117). Kynurenic acid is a broad spectrum excitatory amino acid receptor antagonist. Recent studies have shown that aminoadipic acid is elevated in prostate biopsy tissues from prostate cancer patients (PMID: 23737455).  Mutations in DHTKD1 (dehydrogenase E1 and transketolase domain-containing protein 1) have been shown to cause human 2-aminoadipic and 2-oxoadipic aciduria via impaired turnover of decarboxylation 2-oxoadipate to glutaryl-CoA, which is the last step in the lysine degradation pathway (PMID: 23141293).  Aging, diabetes, sepsis and renal failure are known to catalyze the oxidation of lysyl residues to 2-aminoadipic acid in human skin collagen and potentially other tissues (PMID: 18448817).  Proteolytic breakdown of these tissues can lead to the release of free 2-aminoadipic acid.  Studies in rats indicate that aminoadipic acid (along with the 3 branched chain amino acid – Leu, Val and Ile) levels are elevated in the pre-diabetic phase and so aminoadipic acid may serve as a predictive biomarker for the development of diabetes. (PMID: 15389298). Long-term hyperglycemia of endothelial cells leads to elevated levels of aminoadipate which is though to be a sign of lysine breakdown through oxidative stress and reactive oxygen species (ROS) (PMID: 21961526).  2-aminoadipate is a potential small-molecule marker of oxidative stress (PMID: 21647514)	(+/-)-2-Aminoadipate; (+/-)-2-Aminoadipic acid; 2-Aminoadipate; 2-Aminoadipic acid; a-Aminoadipate; a-Aminoadipic acid; alpha-Amino-adipic acid; alpha-Aminoadipate; alpha-Aminoadipic acid; Aminoadipate; DL-2-Aminoadipate; DL-2-Aminoadipic acid; DL-2-Aminohexanedioate; DL-2-Aminohexanedioic acid; DL-a-Aminoadipate; DL-a-Aminoadipic acid; DL-alpha-Aminoadipate; DL-alpha-Aminoadipic acid; L-2-Aminoadipate; L-2-Aminoadipic acid; L-2-Aminohexanedioate; L-2-Aminohexanedioic acid; L-alpha-Aminoadipate; L-alpha-Aminoadipic acid		None	None	None	4.81067	6.457	5.06333	6.28533	4.763	4.714	5.436	3.688	5.5615	5.099	4.87233	4.035	5.5005	4.7145	5.3475	3.814	4.526	4.38633	
160.0763619_MZ	C6H11NO4	Un	1.0	None	None	None	None	Aminoadipic acid (2-aminoadipate) is a metabolite in the principal biochemical pathway of lysine. It is an intermediate in the metabolism (i.e. breakdown or degradation) of lysine and saccharopine.(Wikipedia).   It antagonizes neuroexcitatory activity modulated by the glutamate receptor, N-methyl-D-aspartate; (NMDA). Aminoadipic has also been shown to inhibit the production of kynurenic acid in brain tissue slices (PMID: 8566117). Kynurenic acid is a broad spectrum excitatory amino acid receptor antagonist. Recent studies have shown that aminoadipic acid is elevated in prostate biopsy tissues from prostate cancer patients (PMID: 23737455).  Mutations in DHTKD1 (dehydrogenase E1 and transketolase domain-containing protein 1) have been shown to cause human 2-aminoadipic and 2-oxoadipic aciduria via impaired turnover of decarboxylation 2-oxoadipate to glutaryl-CoA, which is the last step in the lysine degradation pathway (PMID: 23141293).  Aging, diabetes, sepsis and renal failure are known to catalyze the oxidation of lysyl residues to 2-aminoadipic acid in human skin collagen and potentially other tissues (PMID: 18448817).  Proteolytic breakdown of these tissues can lead to the release of free 2-aminoadipic acid.  Studies in rats indicate that aminoadipic acid (along with the 3 branched chain amino acid – Leu, Val and Ile) levels are elevated in the pre-diabetic phase and so aminoadipic acid may serve as a predictive biomarker for the development of diabetes. (PMID: 15389298). Long-term hyperglycemia of endothelial cells leads to elevated levels of aminoadipate which is though to be a sign of lysine breakdown through oxidative stress and reactive oxygen species (ROS) (PMID: 21961526).  2-aminoadipate is a potential small-molecule marker of oxidative stress (PMID: 21647514)	(+/-)-2-Aminoadipate; (+/-)-2-Aminoadipic acid; 2-Aminoadipate; 2-Aminoadipic acid; a-Aminoadipate; a-Aminoadipic acid; alpha-Amino-adipic acid; alpha-Aminoadipate; alpha-Aminoadipic acid; Aminoadipate; DL-2-Aminoadipate; DL-2-Aminoadipic acid; DL-2-Aminohexanedioate; DL-2-Aminohexanedioic acid; DL-a-Aminoadipate; DL-a-Aminoadipic acid; DL-alpha-Aminoadipate; DL-alpha-Aminoadipic acid; L-2-Aminoadipate; L-2-Aminoadipic acid; L-2-Aminohexanedioate; L-2-Aminohexanedioic acid; L-alpha-Aminoadipate; L-alpha-Aminoadipic acid		None	None	None	4.34725	4.59167	5.58733	4.86433	5.72133	5.474	5.289	4.63967	5.1645	5.941	5.3515	5.056	6.44275	5.57025	5.8165	2.95067	5.56933	4.71967	
160.1102724_MZ	C6H11NO4	Un	1.0	None	None	None	None	Putative assignment. Aminoadipic acid (2-aminoadipate) is a metabolite in the principal biochemical pathway of lysine. It is an intermediate in the metabolism (i.e. breakdown or degradation) of lysine and saccharopine.(Wikipedia).   It antagonizes neuroexcitatory activity modulated by the glutamate receptor, N-methyl-D-aspartate; (NMDA). Aminoadipic has also been shown to inhibit the production of kynurenic acid in brain tissue slices (PMID: 8566117). Kynurenic acid is a broad spectrum excitatory amino acid receptor antagonist. Recent studies have shown that aminoadipic acid is elevated in prostate biopsy tissues from prostate cancer patients (PMID: 23737455).  Mutations in DHTKD1 (dehydrogenase E1 and transketolase domain-containing protein 1) have been shown to cause human 2-aminoadipic and 2-oxoadipic aciduria via impaired turnover of decarboxylation 2-oxoadipate to glutaryl-CoA, which is the last step in the lysine degradation pathway (PMID: 23141293).  Aging, diabetes, sepsis and renal failure are known to catalyze the oxidation of lysyl residues to 2-aminoadipic acid in human skin collagen and potentially other tissues (PMID: 18448817).  Proteolytic breakdown of these tissues can lead to the release of free 2-aminoadipic acid.  Studies in rats indicate that aminoadipic acid (along with the 3 branched chain amino acid – Leu, Val and Ile) levels are elevated in the pre-diabetic phase and so aminoadipic acid may serve as a predictive biomarker for the development of diabetes. (PMID: 15389298). Long-term hyperglycemia of endothelial cells leads to elevated levels of aminoadipate which is though to be a sign of lysine breakdown through oxidative stress and reactive oxygen species (ROS) (PMID: 21961526).  2-aminoadipate is a potential small-molecule marker of oxidative stress (PMID: 21647514)	(+/-)-2-Aminoadipate; (+/-)-2-Aminoadipic acid; 2-Aminoadipate; 2-Aminoadipic acid; a-Aminoadipate; a-Aminoadipic acid; alpha-Amino-adipic acid; alpha-Aminoadipate; alpha-Aminoadipic acid; Aminoadipate; DL-2-Aminoadipate; DL-2-Aminoadipic acid; DL-2-Aminohexanedioate; DL-2-Aminohexanedioic acid; DL-a-Aminoadipate; DL-a-Aminoadipic acid; DL-alpha-Aminoadipate; DL-alpha-Aminoadipic acid; L-2-Aminoadipate; L-2-Aminoadipic acid; L-2-Aminohexanedioate; L-2-Aminohexanedioic acid; L-alpha-Aminoadipate; L-alpha-Aminoadipic acid		None	None	None	4.97175	2.6745	6.72975	6.928	6.19167	7.601	6.66433	4.88025	5.25525	6.59475	6.63075	5.81067	5.1925	5.356	6.05075	4.183	2.967	6.49733	
160.1339978_MZ	C6H11NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. Aminoadipic acid (2-aminoadipate) is a metabolite in the principal biochemical pathway of lysine. It is an intermediate in the metabolism (i.e. breakdown or degradation) of lysine and saccharopine.(Wikipedia).   It antagonizes neuroexcitatory activity modulated by the glutamate receptor, N-methyl-D-aspartate; (NMDA). Aminoadipic has also been shown to inhibit the production of kynurenic acid in brain tissue slices (PMID: 8566117). Kynurenic acid is a broad spectrum excitatory amino acid receptor antagonist. Recent studies have shown that aminoadipic acid is elevated in prostate biopsy tissues from prostate cancer patients (PMID: 23737455).  Mutations in DHTKD1 (dehydrogenase E1 and transketolase domain-containing protein 1) have been shown to cause human 2-aminoadipic and 2-oxoadipic aciduria via impaired turnover of decarboxylation 2-oxoadipate to glutaryl-CoA, which is the last step in the lysine degradation pathway (PMID: 23141293).  Aging, diabetes, sepsis and renal failure are known to catalyze the oxidation of lysyl residues to 2-aminoadipic acid in human skin collagen and potentially other tissues (PMID: 18448817).  Proteolytic breakdown of these tissues can lead to the release of free 2-aminoadipic acid.  Studies in rats indicate that aminoadipic acid (along with the 3 branched chain amino acid – Leu, Val and Ile) levels are elevated in the pre-diabetic phase and so aminoadipic acid may serve as a predictive biomarker for the development of diabetes. (PMID: 15389298). Long-term hyperglycemia of endothelial cells leads to elevated levels of aminoadipate which is though to be a sign of lysine breakdown through oxidative stress and reactive oxygen species (ROS) (PMID: 21961526).  2-aminoadipate is a potential small-molecule marker of oxidative stress (PMID: 21647514)	(+/-)-2-Aminoadipate; (+/-)-2-Aminoadipic acid; 2-Aminoadipate; 2-Aminoadipic acid; a-Aminoadipate; a-Aminoadipic acid; alpha-Amino-adipic acid; alpha-Aminoadipate; alpha-Aminoadipic acid; Aminoadipate; DL-2-Aminoadipate; DL-2-Aminoadipic acid; DL-2-Aminohexanedioate; DL-2-Aminohexanedioic acid; DL-a-Aminoadipate; DL-a-Aminoadipic acid; DL-alpha-Aminoadipate; DL-alpha-Aminoadipic acid; L-2-Aminoadipate; L-2-Aminoadipic acid; L-2-Aminohexanedioate; L-2-Aminohexanedioic acid; L-alpha-Aminoadipate; L-alpha-Aminoadipic acid		None	None	None	8.38475	8.282	8.51	7.257	8.7155	10.477	7.731	9.3555	8.49475	6.9765	7.16375	8.69375	8.394	7.59575	7.923	8.049	8.3965	9.36425	
160.9826048_MZ	C6H10O5_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-Hydroxyadipic acid or 3-Hydroxyadipic acid or 3-Hydroxymethylglutaric acid or 2(R)-Hydroxyadipic acid or Glucosan	2; 3; 4-Trideoxyhexarate; 2; 3; 4-Trideoxyhexaric acid; 2-Hydroxy-adipate; 2-Hydroxy-adipic acid; 2-Hydroxy-hexanedioate; 2-Hydroxy-hexanedioic acid; 2-Hydroxyadipate; 2-Hydroxyadipic acid; 2-Hydroxyhexanedioate; 2-Hydroxyhexanedioic acid; a-Hydroxyadipate; a-Hydroxyadipic acid; alpha-Hydroxyadipate; alpha-Hydroxyadipic acid; DL-2-Hydroxyadipate; DL-2-Hydroxyadipic acid		None	None	None	3.67733	2.109	2.224	2.0425	2.55375	1.499	1.791	2.26975	2.14867	1.75867	2.42675	3.13733	3.13	2.0525	1.4715	3.653	3.01567	2.864	
160.9827206_MZ	C6H10O5_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-Hydroxyadipic acid or 3-Hydroxyadipic acid or 3-Hydroxymethylglutaric acid or 2(R)-Hydroxyadipic acid or Glucosan	2; 3; 4-Trideoxyhexarate; 2; 3; 4-Trideoxyhexaric acid; 2-Hydroxy-adipate; 2-Hydroxy-adipic acid; 2-Hydroxy-hexanedioate; 2-Hydroxy-hexanedioic acid; 2-Hydroxyadipate; 2-Hydroxyadipic acid; 2-Hydroxyhexanedioate; 2-Hydroxyhexanedioic acid; a-Hydroxyadipate; a-Hydroxyadipic acid; alpha-Hydroxyadipate; alpha-Hydroxyadipic acid; DL-2-Hydroxyadipate; DL-2-Hydroxyadipic acid		None	None	None	2.609	0.3125	1.95267	3.6445	2.92725	2.037	1.552	2.168	1.16867	1.84467	2.927	2.44675	1.5025	1.666	1.21833	3.1585	1.75533	1.6815	
160.9833001_MZ	C6H10O5_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-Hydroxyadipic acid or 3-Hydroxyadipic acid or 3-Hydroxymethylglutaric acid or 2(R)-Hydroxyadipic acid or Glucosan	2; 3; 4-Trideoxyhexarate; 2; 3; 4-Trideoxyhexaric acid; 2-Hydroxy-adipate; 2-Hydroxy-adipic acid; 2-Hydroxy-hexanedioate; 2-Hydroxy-hexanedioic acid; 2-Hydroxyadipate; 2-Hydroxyadipic acid; 2-Hydroxyhexanedioate; 2-Hydroxyhexanedioic acid; a-Hydroxyadipate; a-Hydroxyadipic acid; alpha-Hydroxyadipate; alpha-Hydroxyadipic acid; DL-2-Hydroxyadipate; DL-2-Hydroxyadipic acid		None	None	None	2.09275	0.3335	1.44933	2.915	1.05767	1.0055	1.73067	2.098	2.8705	1.78375	2.471	1.73733	1.77	1.957	3.16425	3.781	3.383	
160.9855746_MZ	C6H10O5_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-Hydroxyadipic acid or 3-Hydroxyadipic acid or 3-Hydroxymethylglutaric acid or 2(R)-Hydroxyadipic acid or Glucosan	2; 3; 4-Trideoxyhexarate; 2; 3; 4-Trideoxyhexaric acid; 2-Hydroxy-adipate; 2-Hydroxy-adipic acid; 2-Hydroxy-hexanedioate; 2-Hydroxy-hexanedioic acid; 2-Hydroxyadipate; 2-Hydroxyadipic acid; 2-Hydroxyhexanedioate; 2-Hydroxyhexanedioic acid; a-Hydroxyadipate; a-Hydroxyadipic acid; alpha-Hydroxyadipate; alpha-Hydroxyadipic acid; DL-2-Hydroxyadipate; DL-2-Hydroxyadipic acid		None	None	None	2.62675	3.648	1.76067	4.097	3.2305	3.484	1.2565	2.31733	2.535	2.49425	2.254	2.664	3.0375	2.15225	2.705	3.56125	1.72533	1.18033	
161.0453388_MZ	C6H10O5	Un	1.0	None	None	None	None	2-Hydroxyadipic acid or 3-Hydroxyadipic acid or 3-Hydroxymethylglutaric acid or 2(R)-Hydroxyadipic acid or Glucosan	2; 3; 4-Trideoxyhexarate; 2; 3; 4-Trideoxyhexaric acid; 2-Hydroxy-adipate; 2-Hydroxy-adipic acid; 2-Hydroxy-hexanedioate; 2-Hydroxy-hexanedioic acid; 2-Hydroxyadipate; 2-Hydroxyadipic acid; 2-Hydroxyhexanedioate; 2-Hydroxyhexanedioic acid; a-Hydroxyadipate; a-Hydroxyadipic acid; alpha-Hydroxyadipate; alpha-Hydroxyadipic acid; DL-2-Hydroxyadipate; DL-2-Hydroxyadipic acid		None	None	None	6.196	7.4245	7.979	8.0795	6.07	6.459	8.263	6.54333	7.083	7.2895	8.5685	6.6575	6.3325	7.8595	9.7635	4.2635	6.13	8.7545	
161.0972067_MZ	C6H10O5_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-Hydroxyadipic acid or 3-Hydroxyadipic acid or 3-Hydroxymethylglutaric acid or 2(R)-Hydroxyadipic acid or Glucosan	2; 3; 4-Trideoxyhexarate; 2; 3; 4-Trideoxyhexaric acid; 2-Hydroxy-adipate; 2-Hydroxy-adipic acid; 2-Hydroxy-hexanedioate; 2-Hydroxy-hexanedioic acid; 2-Hydroxyadipate; 2-Hydroxyadipic acid; 2-Hydroxyhexanedioate; 2-Hydroxyhexanedioic acid; a-Hydroxyadipate; a-Hydroxyadipic acid; alpha-Hydroxyadipate; alpha-Hydroxyadipic acid; DL-2-Hydroxyadipate; DL-2-Hydroxyadipic acid		None	None	None	5.7905	4.249	3.198	5.7515	4.81	6.107	2.884	6.258	5.618	4.6955	6.292	5.65	4.506	5.795	6.4565	4.611	5.184	5.652	
161.0974534_MZ	C6H10O5_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-Hydroxyadipic acid or 3-Hydroxyadipic acid or 3-Hydroxymethylglutaric acid or 2(R)-Hydroxyadipic acid or Glucosan	2; 3; 4-Trideoxyhexarate; 2; 3; 4-Trideoxyhexaric acid; 2-Hydroxy-adipate; 2-Hydroxy-adipic acid; 2-Hydroxy-hexanedioate; 2-Hydroxy-hexanedioic acid; 2-Hydroxyadipate; 2-Hydroxyadipic acid; 2-Hydroxyhexanedioate; 2-Hydroxyhexanedioic acid; a-Hydroxyadipate; a-Hydroxyadipic acid; alpha-Hydroxyadipate; alpha-Hydroxyadipic acid; DL-2-Hydroxyadipate; DL-2-Hydroxyadipic acid		None	None	None	9.182	8.6425	8.54875	8.987	8.49225	9.494	7.895	8.02875	7.9735	8.6855	8.05175	8.97525	8.4465	8.1585	8.17775	9.3125	8.77625	8.05025	
161.1329747_MZ	C6H10O5_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-Hydroxyadipic acid or 3-Hydroxyadipic acid or 3-Hydroxymethylglutaric acid or 2(R)-Hydroxyadipic acid or Glucosan	2; 3; 4-Trideoxyhexarate; 2; 3; 4-Trideoxyhexaric acid; 2-Hydroxy-adipate; 2-Hydroxy-adipic acid; 2-Hydroxy-hexanedioate; 2-Hydroxy-hexanedioic acid; 2-Hydroxyadipate; 2-Hydroxyadipic acid; 2-Hydroxyhexanedioate; 2-Hydroxyhexanedioic acid; a-Hydroxyadipate; a-Hydroxyadipic acid; alpha-Hydroxyadipate; alpha-Hydroxyadipic acid; DL-2-Hydroxyadipate; DL-2-Hydroxyadipic acid		None	None	None	3.842	2.801	3.275	4.84	0.444	4.3975	2.72533	0.263	3.64833	1.6435	0.657	3.63	3.5995	1.42633	3.843	2.53967	
162.0192972_MZ	C5H9NO3S	Un	1.0	None	None	None	None	Acetylcysteine is the N-acetyl derivative of the amino acid L-cysteine, and is a precursor in the formation of the antioxidant glutathione in the body. The thiol (sulfhydryl) group confers antioxidant effects and is able to reduce free radicals. wikipedia. It is used as a mucolytic agent to reduce the viscosity of mucous secretions. It has also been shown to have antiviral effects in patients with HIV due to inhibition of viral stimulation by reactive oxygen intermediates. -- Pubchem. Acetylcysteine is a pharmacological agent used in the management of paracetamol overdose. For these indications, acetylcysteine is available under the trade names Mucomyst (Bristol-Myers Squibb) and Parvolex (GSK.-- Wikipedia.	Acetadote; Flumucetin; L-Acetylcysteine; N-Acetylcysteine; 2-Acetylamino-3-mercapto-propionate; 2-Acetylamino-3-mercapto-propionic acid; Acetilcisteina; Acetylcysteine; Acetylcysteinum; Fluimicil Infantil; Fluimucetin; Fluprowit; Mercapturic acid; N-Acety-L-Cysteine; N-Acetyl-3-mercaptoalanine; N-Acetyl-L-(+)-cysteine; Sodium 2-acetamido-3-mercaptopropionate         		None	None	None	5.7305	5.582	7.3195	4.67067	4.336	6.676	3.90675	3.54525	4.1995	5.5995	5.9325	3.37	3.734	7.1485	4.7985	5.004	
162.0557063_MZ	C6H13NO4	Un	1.0	None	None	None	None	Putative assignment. . Bicine is a general purpose buffer for biological research. Useful pH range is 7.6 - 9.0. Its applications include: tissue culture,phosphorylation and photophosphorylation, fixative transmission electron microscopy, protein synthesis and preventing binding to non-receptor materials. It is a degradation product of alkanolamine and alkylalkanolamine solutions.	Bicene; Bicine; Bis(2-Hydroxyethyl)glycine; Diethanol glycine; Diethylolglycine; Dihydroxyethylglycine; N; N-(2-Dihydroxyethyl)glycine; N; N-(2-Hydroxyethyl)glycine; N; N-Bis(2-hydroxyethyl)-Glycine; N; N-Bis(2-hydroxyethyl)glycine; N; N-Bis(2-hydroxyethyl)glycine]; N; N-Bis(beta-hydroxyethyl)glycine; N; N-Bis(hydroxyethyl)glycine; N; N-Di(2-hydroxyethyl)glycine; N; N-Dihydroxyethyl glycine; N; N-Dihydroxyethylglycine		None	None	None	7.49925	6.99875	7.5915	9.15125	7.12725	9.196	7.45375	9.45025	9.27	7.07325	8.95167	8.53975	8.399	9.27675	7.8525	6.14725	6.3465	8.318	
162.0558066_MZ	C6H13NO4	Un	1.0	None	None	None	None	Putative assignment. . Bicine is a general purpose buffer for biological research. Useful pH range is 7.6 - 9.0. Its applications include: tissue culture,phosphorylation and photophosphorylation, fixative transmission electron microscopy, protein synthesis and preventing binding to non-receptor materials. It is a degradation product of alkanolamine and alkylalkanolamine solutions.	Bicene; Bicine; Bis(2-Hydroxyethyl)glycine; Diethanol glycine; Diethylolglycine; Dihydroxyethylglycine; N; N-(2-Dihydroxyethyl)glycine; N; N-(2-Hydroxyethyl)glycine; N; N-Bis(2-hydroxyethyl)-Glycine; N; N-Bis(2-hydroxyethyl)glycine; N; N-Bis(2-hydroxyethyl)glycine]; N; N-Bis(beta-hydroxyethyl)glycine; N; N-Bis(hydroxyethyl)glycine; N; N-Di(2-hydroxyethyl)glycine; N; N-Dihydroxyethyl glycine; N; N-Dihydroxyethylglycine		None	None	None	4.204	4.918	2.531	6.938	5.7875	6.1475	5.661	8.087	4.027	5.7495	7.543	6.725	
162.0559928_MZ	C6H13NO4	Un	1.0	None	None	None	None	Putative assignment. . Bicine is a general purpose buffer for biological research. Useful pH range is 7.6 - 9.0. Its applications include: tissue culture,phosphorylation and photophosphorylation, fixative transmission electron microscopy, protein synthesis and preventing binding to non-receptor materials. It is a degradation product of alkanolamine and alkylalkanolamine solutions.	Bicene; Bicine; Bis(2-Hydroxyethyl)glycine; Diethanol glycine; Diethylolglycine; Dihydroxyethylglycine; N; N-(2-Dihydroxyethyl)glycine; N; N-(2-Hydroxyethyl)glycine; N; N-Bis(2-hydroxyethyl)-Glycine; N; N-Bis(2-hydroxyethyl)glycine; N; N-Bis(2-hydroxyethyl)glycine]; N; N-Bis(beta-hydroxyethyl)glycine; N; N-Bis(hydroxyethyl)glycine; N; N-Di(2-hydroxyethyl)glycine; N; N-Dihydroxyethyl glycine; N; N-Dihydroxyethylglycine		None	None	None	5.023	4.3915	3.21	4.05367	5.0485	5.4265	4.762	4.0315	6.1335	3.817	3.1235	4.438	7.9405	2.1355	5.6445	
162.0560482_MZ	C6H13NO4	Un	1.0	None	None	None	None	Putative assignment. . Bicine is a general purpose buffer for biological research. Useful pH range is 7.6 - 9.0. Its applications include: tissue culture,phosphorylation and photophosphorylation, fixative transmission electron microscopy, protein synthesis and preventing binding to non-receptor materials. It is a degradation product of alkanolamine and alkylalkanolamine solutions.	Bicene; Bicine; Bis(2-Hydroxyethyl)glycine; Diethanol glycine; Diethylolglycine; Dihydroxyethylglycine; N; N-(2-Dihydroxyethyl)glycine; N; N-(2-Hydroxyethyl)glycine; N; N-Bis(2-hydroxyethyl)-Glycine; N; N-Bis(2-hydroxyethyl)glycine; N; N-Bis(2-hydroxyethyl)glycine]; N; N-Bis(beta-hydroxyethyl)glycine; N; N-Bis(hydroxyethyl)glycine; N; N-Di(2-hydroxyethyl)glycine; N; N-Dihydroxyethyl glycine; N; N-Dihydroxyethylglycine		None	None	None	10.0765	9.7975	10.3287	12.0165	9.208	10.197	9.76225	10.6805	11.3193	10.0323	9.11275	10.8553	10.6025	10.9025	9.16875	8.36925	9.4	9.73625	
162.0562377_MZ	C6H13NO4	Un	1.0	None	None	None	None	Putative assignment. . Bicine is a general purpose buffer for biological research. Useful pH range is 7.6 - 9.0. Its applications include: tissue culture,phosphorylation and photophosphorylation, fixative transmission electron microscopy, protein synthesis and preventing binding to non-receptor materials. It is a degradation product of alkanolamine and alkylalkanolamine solutions.	Bicene; Bicine; Bis(2-Hydroxyethyl)glycine; Diethanol glycine; Diethylolglycine; Dihydroxyethylglycine; N; N-(2-Dihydroxyethyl)glycine; N; N-(2-Hydroxyethyl)glycine; N; N-Bis(2-hydroxyethyl)-Glycine; N; N-Bis(2-hydroxyethyl)glycine; N; N-Bis(2-hydroxyethyl)glycine]; N; N-Bis(beta-hydroxyethyl)glycine; N; N-Bis(hydroxyethyl)glycine; N; N-Di(2-hydroxyethyl)glycine; N; N-Dihydroxyethyl glycine; N; N-Dihydroxyethylglycine		None	None	None	7.5215	7.008	6.609	8.60375	6.60025	6.792	7.46175	7.469	8.524	7.33525	7.6445	5.1215	6.085	7.939	7.803	5.06875	6.341	8.28275	
162.0562939_MZ	C6H13NO4	Un	1.0	None	None	None	None	Putative assignment. . Bicine is a general purpose buffer for biological research. Useful pH range is 7.6 - 9.0. Its applications include: tissue culture,phosphorylation and photophosphorylation, fixative transmission electron microscopy, protein synthesis and preventing binding to non-receptor materials. It is a degradation product of alkanolamine and alkylalkanolamine solutions.	Bicene; Bicine; Bis(2-Hydroxyethyl)glycine; Diethanol glycine; Diethylolglycine; Dihydroxyethylglycine; N; N-(2-Dihydroxyethyl)glycine; N; N-(2-Hydroxyethyl)glycine; N; N-Bis(2-hydroxyethyl)-Glycine; N; N-Bis(2-hydroxyethyl)glycine; N; N-Bis(2-hydroxyethyl)glycine]; N; N-Bis(beta-hydroxyethyl)glycine; N; N-Bis(hydroxyethyl)glycine; N; N-Di(2-hydroxyethyl)glycine; N; N-Dihydroxyethyl glycine; N; N-Dihydroxyethylglycine		None	None	None	6.4505	6.924	6.648	7.3385	4.4325	5.751	5.7025	6.602	7.069	6.09567	5.67075	6.49475	6.74325	6.61175	5.9875	4.732	5.80075	5.324	
162.0607121_MZ	C6H13NO4	Un	1.0	None	None	None	None	Putative assignment. Bicine is a general purpose buffer for biological research. Useful pH range is 7.6 - 9.0. Its applications include: tissue culture,phosphorylation and photophosphorylation, fixative transmission electron microscopy, protein synthesis and preventing binding to non-receptor materials. It is a degradation product of alkanolamine and alkylalkanolamine solutions.	Bicene; Bicine; Bis(2-Hydroxyethyl)glycine; Diethanol glycine; Diethylolglycine; Dihydroxyethylglycine; N; N-(2-Dihydroxyethyl)glycine; N; N-(2-Hydroxyethyl)glycine; N; N-Bis(2-hydroxyethyl)-Glycine; N; N-Bis(2-hydroxyethyl)glycine; N; N-Bis(2-hydroxyethyl)glycine]; N; N-Bis(beta-hydroxyethyl)glycine; N; N-Bis(hydroxyethyl)glycine; N; N-Di(2-hydroxyethyl)glycine; N; N-Dihydroxyethyl glycine; N; N-Dihydroxyethylglycine		None	None	None	4.02433	3.8025	3.8655	4.5135	3.61925	5.954	4.30233	3.948	3.44475	4.126	3.285	3.106	4.20567	3.31333	3.4765	3.51167	4.42	4.1905	
163.0399245_MZ	C9H8O3	Un	1.0	None	None	None	None	Phenylpyruvic acid or m-Coumaric acid or 4-Hydroxycinnamic acid or 2-Hydroxycinnamic acid or Enol-phenylpyruvate	2-Oxo-3-phenylpropanoate; 2-Oxo-3-phenylpropanoic acid; 3-Phenyl-2-oxopropanoate; 3-Phenyl-2-oxopropanoic acid; 3-Phenylpyruvate; 3-Phenylpyruvic acid; alpha-Ketohydrocinnamate; alpha-Ketohydrocinnamic acid; b-Phenylpyruvate; b-Phenylpyruvic acid; beta-Phenylpyruvate; beta-Phenylpyruvic acid; Keto-Phenylpyruvate; Phenylpyroracemate; Phenylpyroracemic acid; Phenylpyruvate		None	None	None	5.87725	6.34025	5.7435	4.39975	5.76075	6.902	5.02225	6.00325	4.3615	4.25925	4.20325	6.735	5.382	4.437	4.3635	6.91525	6.3445	4.55075	
163.0405570_MZ	C9H8O3	Un	1.0	None	None	None	None	Phenylpyruvic acid or m-Coumaric acid or 4-Hydroxycinnamic acid or 2-Hydroxycinnamic acid or Enol-phenylpyruvate	2-Oxo-3-phenylpropanoate; 2-Oxo-3-phenylpropanoic acid; 3-Phenyl-2-oxopropanoate; 3-Phenyl-2-oxopropanoic acid; 3-Phenylpyruvate; 3-Phenylpyruvic acid; alpha-Ketohydrocinnamate; alpha-Ketohydrocinnamic acid; b-Phenylpyruvate; b-Phenylpyruvic acid; beta-Phenylpyruvate; beta-Phenylpyruvic acid; Keto-Phenylpyruvate; Phenylpyroracemate; Phenylpyroracemic acid; Phenylpyruvate		None	None	None	8.5565	8.122	8.09875	8.343	7.95175	8.847	7.08925	7.43025	7.428	8.02925	7.336	8.28675	7.992	7.39325	7.53175	8.73125	8.18225	7.26025	
163.0410747_MZ	C9H8O3	Un	1.0	None	None	None	None	Phenylpyruvic acid or m-Coumaric acid or 4-Hydroxycinnamic acid or 2-Hydroxycinnamic acid or Enol-phenylpyruvate	2-Oxo-3-phenylpropanoate; 2-Oxo-3-phenylpropanoic acid; 3-Phenyl-2-oxopropanoate; 3-Phenyl-2-oxopropanoic acid; 3-Phenylpyruvate; 3-Phenylpyruvic acid; alpha-Ketohydrocinnamate; alpha-Ketohydrocinnamic acid; b-Phenylpyruvate; b-Phenylpyruvic acid; beta-Phenylpyruvate; beta-Phenylpyruvic acid; Keto-Phenylpyruvate; Phenylpyroracemate; Phenylpyroracemic acid; Phenylpyruvate		None	None	None	4.99725	3.7625	4.25075	2.93333	4.18925	5.74	3.769	4.12375	3.5075	3.373	4.01675	4.54925	3.75325	3.638	4.39425	4.851	4.43075	4.0565	
163.0421643_MZ	C9H8O3	Un	1.0	None	None	None	None	Phenylpyruvic acid or m-Coumaric acid or 4-Hydroxycinnamic acid or 2-Hydroxycinnamic acid or Enol-phenylpyruvate	2-Oxo-3-phenylpropanoate; 2-Oxo-3-phenylpropanoic acid; 3-Phenyl-2-oxopropanoate; 3-Phenyl-2-oxopropanoic acid; 3-Phenylpyruvate; 3-Phenylpyruvic acid; alpha-Ketohydrocinnamate; alpha-Ketohydrocinnamic acid; b-Phenylpyruvate; b-Phenylpyruvic acid; beta-Phenylpyruvate; beta-Phenylpyruvic acid; Keto-Phenylpyruvate; Phenylpyroracemate; Phenylpyroracemic acid; Phenylpyruvate		None	None	None	8.28725	7.8835	7.71375	8.16125	7.68125	8.686	7.0015	7.192	7.18475	7.76175	7.23425	8.1595	7.7305	7.23	7.36075	8.37175	7.91	7.0125	
163.0445078_MZ	C9H8O3	Un	1.0	None	None	None	None	Phenylpyruvic acid or m-Coumaric acid or 4-Hydroxycinnamic acid or 2-Hydroxycinnamic acid or Enol-phenylpyruvate	2-Oxo-3-phenylpropanoate; 2-Oxo-3-phenylpropanoic acid; 3-Phenyl-2-oxopropanoate; 3-Phenyl-2-oxopropanoic acid; 3-Phenylpyruvate; 3-Phenylpyruvic acid; alpha-Ketohydrocinnamate; alpha-Ketohydrocinnamic acid; b-Phenylpyruvate; b-Phenylpyruvic acid; beta-Phenylpyruvate; beta-Phenylpyruvic acid; Keto-Phenylpyruvate; Phenylpyroracemate; Phenylpyroracemic acid; Phenylpyruvate		None	None	None	4.9245	4.83575	5.068	4.61875	4.638	5.212	4.019	4.07425	4.39725	4.7045	4.05475	5.17775	4.51233	4.395	4.24625	5.1145	4.93825	3.989	
163.0472575_MZ	C9H8O3	Un	1.0	None	None	None	None	Phenylpyruvic acid or m-Coumaric acid or 4-Hydroxycinnamic acid or 2-Hydroxycinnamic acid or Enol-phenylpyruvate	2-Oxo-3-phenylpropanoate; 2-Oxo-3-phenylpropanoic acid; 3-Phenyl-2-oxopropanoate; 3-Phenyl-2-oxopropanoic acid; 3-Phenylpyruvate; 3-Phenylpyruvic acid; alpha-Ketohydrocinnamate; alpha-Ketohydrocinnamic acid; b-Phenylpyruvate; b-Phenylpyruvic acid; beta-Phenylpyruvate; beta-Phenylpyruvic acid; Keto-Phenylpyruvate; Phenylpyroracemate; Phenylpyroracemic acid; Phenylpyruvate		None	None	None	7.995	7.7095	7.445	7.65	7.34075	8.376	6.72575	6.80225	6.91825	7.383	6.795	7.76575	7.316	6.947	7.07325	8.1275	7.65225	6.85	
163.0590970_MZ	C6H12O5	Un	1.0	None	None	None	None	L-Fucose or Rhamnose or 1,5-Anhydrosorbitol or Beta-D-Fucose or L-Rhamnulose or 2-Deoxygalactopyranose	(-)-Fucose; (-)-L-Fucose; 6-Deoxy-beta-galactose; 6-Deoxy-D-galactopyranose; 6-Deoxy-delta-galactopyranose; 6-Deoxy-L-beta-galactose; 6-Deoxy-L-galactopyranose; 6-Deoxy-L-galactose; 6-Desoxygalactose; 6-Methyloxane-2; 3; 4; 5-tetrol; 6-Methyltetrahydropyran-2; 3; 4; 5-tetraol; D-Threo-Aldose; Fucose; Isodulcit; L-(-)-Fucose; L-Fucopyranose; L-Fucose; L-Galactomethylose; Rhodeose        		None	None	None	2.6575	3.6845	2.64	3.386	3.988	3.447	2.606	2.1705	2.4185	3.91225	3.8515	0.70175	3.378	4.0	2.0	3.04233	3.14633	4.1125	
163.0758782_MZ	C10H12O2	Un	1.0	None	None	None	None	2-Phenylbutyric acid or Benzenebutanoic acid or 3-Phenylbutyric acid or Isoeugenol or Eugenol	(RS)-2-Phenylbutanoate; (RS)-2-Phenylbutanoic acid; 2-Phenylbutanoate; 2-Phenylbutanoic acid; 2-Phenylbutyrate; 2-Phenylbutyric acid; a-Ethyl-a-toluate; a-Ethyl-a-toluic acid; a-Ethylbenzeneacetate; a-Ethylbenzeneacetic acid; a-Ethylphenylacetate; a-Ethylphenylacetic acid; a-Phenylbutyrate; a-Phenylbutyric acid; alpha-Ethyl-alpha-toluate; alpha-Ethyl-alpha-toluic acid; alpha-Ethylbenzeneacetate; alpha-Ethylbenzeneacetic acid; alpha-Ethylphenylacetate; alpha-Ethylphenylacetic acid; alpha-Phenylbutyrate; alpha-Phenylbutyric acid 		None	None	None	10.321	10.1005	9.792	10.2575	9.8645	10.711	9.18475	9.10725	9.289	9.7985	9.25625	10.1355	9.8585	9.27525	9.525	10.4525	10.0585	9.3385	
163.1179724_MZ	C10H12O2	Un	1.0	None	None	None	None	Putative assignment. 2-Phenylbutyric acid or Benzenebutanoic acid or 3-Phenylbutyric acid or Isoeugenol or Eugenol	(RS)-2-Phenylbutanoate; (RS)-2-Phenylbutanoic acid; 2-Phenylbutanoate; 2-Phenylbutanoic acid; 2-Phenylbutyrate; 2-Phenylbutyric acid; a-Ethyl-a-toluate; a-Ethyl-a-toluic acid; a-Ethylbenzeneacetate; a-Ethylbenzeneacetic acid; a-Ethylphenylacetate; a-Ethylphenylacetic acid; a-Phenylbutyrate; a-Phenylbutyric acid; alpha-Ethyl-alpha-toluate; alpha-Ethyl-alpha-toluic acid; alpha-Ethylbenzeneacetate; alpha-Ethylbenzeneacetic acid; alpha-Ethylphenylacetate; alpha-Ethylphenylacetic acid; alpha-Phenylbutyrate; alpha-Phenylbutyric acid 		None	None	None	11.2315	10.9812	10.842	11.2253	10.3435	11.658	9.84375	9.7215	10.0275	10.5118	9.88975	10.8958	10.438	9.86525	10.1455	11.3547	10.8407	9.62525	
163.9926402_MZ	C5H11NO3S	Un	1.0	None	None	None	None	Putative assignment. Methionine sulfoxide is an oxidation product of methionine with reactive oxygen species via 2-electron-dependent mechanism. Such oxidants can be generated from activated neutrophils; therefore, methionine sulfoxide can be regarded as a biomarker of oxidative stress in vivo. (PMID 12576054).	2-Amino-4-(methylsulfinyl)-Butanoate; 2-Amino-4-(methylsulfinyl)-Butanoic acid; alpha-Amino-gamma-(methylsulfinyl)-Butyric acid; DL-Methionine sulfoxide; L-Methionine (S)-S-oxide; L-Methionine R-oxide; L-Methionine sulfoxide; Met-SO; S-Oxide-methionine             		None	None	None	3.5005	3.19	3.187	3.74525	2.92025	4.315	2.3845	2.737	2.29875	2.9305	2.394	3.29725	2.7295	2.35875	2.35125	3.948	3.3825	1.99625	
164.0567458_MZ	C6H7N5O	Un	1.0	None	None	None	None	7-Methylguanine or 3-Methylguanine or 1-Methylguanine or N2-Methylguanine	3-Methyl-Guanine (VAN) (8CI); 3-Methylguanine; 7-Dihydro-3-methyl-2-amino-3-6H-Purin-6-one; 7-Dihydro-3-methyl-2-amino-3-6H-Purin-6-one (9CI); N3-Methylguanine               		None	None	None	2.7085	1.93975	1.658	1.568	2.4605	0.129	1.91025	1.88375	2.03225	2.27067	2.259	2.324	2.613	2.355	3.0055	1.174	2.77433	2.93925	
164.0572336_MZ	C6H7N5O	Un	1.0	None	None	None	None	7-Methylguanine or 3-Methylguanine or 1-Methylguanine or N2-Methylguanine	3-Methyl-Guanine (VAN) (8CI); 3-Methylguanine; 7-Dihydro-3-methyl-2-amino-3-6H-Purin-6-one; 7-Dihydro-3-methyl-2-amino-3-6H-Purin-6-one (9CI); N3-Methylguanine               		None	None	None	1.466	1.9175	1.79375	1.95975	1.81725	1.821	2.26325	1.583	2.073	1.699	1.7545	1.82175	1.9945	1.842	2.26375	1.2795	2.13325	2.25325	
164.0712200_MZ	C9H11NO2	Un	1.0	None	None	None	None	L-Phenylalanine or 3-Pyridinebutanoic acid or Benzocaine or Norsalsolinol	(-)-beta-Phenylalanine; (L)-Phenylalanine; (S)-(-)-Phenylalanine; (S)-2-amino-3-phenylpropanoate; (S)-2-amino-3-phenylpropanoic acid; (S)-2-Amino-3-phenylpropionate; (S)-2-Amino-3-phenylpropionic acid; (S)-alpha-Amino-benzenepropanoate; (S)-alpha-Amino-benzenepropanoic acid; (S)-alpha-Amino-beta-phenylpropionate; (S)-alpha-Amino-beta-phenylpropionic acid; (S)-alpha-Aminobenzenepropanoate; (S)-alpha-Aminobenzenepropanoic acid; (S)-alpha-Aminohydrocinnamate; (S)-alpha-Aminohydrocinnamic acid; (S)-Phenylalanine; 3-Phenyl-L-alanine; alpha-Aminohydrocinnamate; alpha-Aminohydrocinnamic acid; beta-Phenyl-alpha-alanine; beta-Phenyl-L-alanine; beta-Phenylalanine; L-2-Amino-3-phenylpropionate; L-2-Amino-3-phenylpropionic acid; Phe; Phenyl-Alanine; Phenylalamine; Phenylalanine  		None	None	None	10.371	9.766	11.3302	10.023	9.7125	10.73	10.7448	11.3252	9.66925	9.584	10.4025	11.1237	9.8425	10.2105	11.2207	10.7942	10.975	10.7282	
164.0715448_MZ	C9H11NO2	Un	1.0	None	None	None	None	L-Phenylalanine or 3-Pyridinebutanoic acid or Benzocaine or Norsalsolinol	(-)-beta-Phenylalanine; (L)-Phenylalanine; (S)-(-)-Phenylalanine; (S)-2-amino-3-phenylpropanoate; (S)-2-amino-3-phenylpropanoic acid; (S)-2-Amino-3-phenylpropionate; (S)-2-Amino-3-phenylpropionic acid; (S)-alpha-Amino-benzenepropanoate; (S)-alpha-Amino-benzenepropanoic acid; (S)-alpha-Amino-beta-phenylpropionate; (S)-alpha-Amino-beta-phenylpropionic acid; (S)-alpha-Aminobenzenepropanoate; (S)-alpha-Aminobenzenepropanoic acid; (S)-alpha-Aminohydrocinnamate; (S)-alpha-Aminohydrocinnamic acid; (S)-Phenylalanine; 3-Phenyl-L-alanine; alpha-Aminohydrocinnamate; alpha-Aminohydrocinnamic acid; beta-Phenyl-alpha-alanine; beta-Phenyl-L-alanine; beta-Phenylalanine; L-2-Amino-3-phenylpropionate; L-2-Amino-3-phenylpropionic acid; Phe; Phenyl-Alanine; Phenylalamine; Phenylalanine  		None	None	None	4.76375	3.30875	3.7895	4.652	2.8205	3.43	6.405	4.09625	6.47133	4.772	4.85125	1.12167	5.48567	5.57767	6.28875	0.7315	1.45367	6.394	
164.0814764_MZ	C9H11NO2	Un	1.0	None	None	None	None	L-Phenylalanine or 3-Pyridinebutanoic acid or Benzocaine or Norsalsolinol	(-)-beta-Phenylalanine; (L)-Phenylalanine; (S)-(-)-Phenylalanine; (S)-2-amino-3-phenylpropanoate; (S)-2-amino-3-phenylpropanoic acid; (S)-2-Amino-3-phenylpropionate; (S)-2-Amino-3-phenylpropionic acid; (S)-alpha-Amino-benzenepropanoate; (S)-alpha-Amino-benzenepropanoic acid; (S)-alpha-Amino-beta-phenylpropionate; (S)-alpha-Amino-beta-phenylpropionic acid; (S)-alpha-Aminobenzenepropanoate; (S)-alpha-Aminobenzenepropanoic acid; (S)-alpha-Aminohydrocinnamate; (S)-alpha-Aminohydrocinnamic acid; (S)-Phenylalanine; 3-Phenyl-L-alanine; alpha-Aminohydrocinnamate; alpha-Aminohydrocinnamic acid; beta-Phenyl-alpha-alanine; beta-Phenyl-L-alanine; beta-Phenylalanine; L-2-Amino-3-phenylpropionate; L-2-Amino-3-phenylpropionic acid; Phe; Phenyl-Alanine; Phenylalamine; Phenylalanine  		None	None	None	4.609	1.785	3.13533	0.101	3.03075	4.24367	3.38025	2.462	3.29	2.827	2.0935	3.147	3.69325	3.141	4.1845	4.47467	2.6615	
164.1239782_MZ	C10H15NO	Un	1.0	None	None	None	None	Putative assignment. Pseudoephedrine or Hordenine	(+)-(1S; 2S)-Pseudoephedrine; (+)-Pseudoephedrine; (+)-psi-Ephedrine; (+)-threo-Ephedrine; (1S; 2S)-(+)-Pseudoephedrine; (1S; 2S)-Pseudoephedrine; 1-Ephedrine; 2-(Methylamino)-1-phenyl-1-propanol; Besan; D-Isoephedrine; D-Pseudoephedrine; D-Pseudoephedrine base; D-Psi-2-Methylamino-1-phenyl-1-propanol; D-Psi-Ephedrine; Isoephedrine; L(+)-Psi-Ephedrine; L-(+)-Pseudoephedrine; Novafed; Pseudoefedrina; Pseudoephedrine; Pseudoephedrine D-form; Pseudoephedrine Ephedrine; Pseudoephedrinum; Psi-ephedrin; Sudafed; trans-Ephedrine   		None	None	None	5.29	4.87575	5.11325	4.7575	4.291	5.997	4.415	5.0095	4.36775	4.246	4.057	5.185	3.99775	3.989	5.137	5.93225	4.7455	4.38475	
165.0299404_MZ	C5H10O6	Un	1.0	None	None	None	None	Arabinonic acid or Ribonic acid	D-Ribonate; Ribonate; Ribonic acid                		None	None	None	3.4925	3.6445	3.551	3.46875	4.5715	6.037	1.347	5.4655	3.678	2.38	3.914	2.1655	2.815	4.573	
165.0413254_MZ	C5H10O6	Un	1.0	None	None	None	None	Arabinonic acid or Ribonic acid	D-Ribonate; Ribonate; Ribonic acid                		None	None	None	3.7735	3.45633	4.30625	1.926	2.60375	6.1435	4.699	3.75975	2.68225	3.646	4.967	2.38625	4.048	3.13367	4.685	4.05525	3.02433	
165.0545294_MZ	C5H10O6	Un	1.0	None	None	None	None	Arabinonic acid or Ribonic acid	D-Ribonate; Ribonate; Ribonic acid                		None	None	None	5.63975	4.509	7.443	4.612	4.085	6.091	5.91875	5.15825	2.84875	3.9345	2.45025	5.888	6.55867	5.0255	3.48967	5.45075	3.2085	2.6665	
165.0552649_MZ	C5H10O6	Un	1.0	None	None	None	None	Arabinonic acid or Ribonic acid	D-Ribonate; Ribonate; Ribonic acid                		None	None	None	9.4675	8.6265	10.5843	8.262	6.9255	11.58	10.0077	9.77175	7.793	7.14475	7.16475	9.59925	6.7755	9.18375	9.20125	8.95925	7.91575	6.71625	
165.0553303_MZ	C5H10O6	Un	1.0	None	None	None	None	Arabinonic acid or Ribonic acid	D-Ribonate; Ribonate; Ribonic acid                		None	None	None	4.7485	3.1535	4.17925	2.995	2.322	5.90867	3.669	3.29767	3.447	2.85	3.288	4.175	3.74333	7.1525	4.35775	
165.0898730_MZ	C5H10O6	Un	1.0	None	None	None	None	Putative assignment. Arabinonic acid or Ribonic acid	D-Ribonate; Ribonate; Ribonic acid                		None	None	None	3.016	3.479	1.8765	3.5985	1.63467	3.733	3.08825	2.274	2.748	3.2365	2.57533	1.556	3.169	3.2125	3.22967	3.06033	2.244	3.45033	
165.0915341_MZ	C5H10O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Arabinonic acid or Ribonic acid	D-Ribonate; Ribonate; Ribonic acid                		None	None	None	6.69867	6.1365	5.2465	7.1555	4.6265	7.242	4.7455	5.3915	4.05825	5.404	5.8005	5.82367	5.64433	5.86067	5.91425	3.66025	4.819	5.63767	
166.0172236_MZ	C4H9NO4S	Un	1.0	None	None	None	None	Homocysteinesulfinic acid, is involved in many metabolic pathways including trans-sulfuration in cysteine synthesis, re-methylation in methionine synthesis,. trans-methylation of DNA, proteins, and lipids, and biosynthesis of small hormonal and neuronal signaling molecules.	2-Amino-4-sulfino-Butanoate; 2-Amino-4-sulfino-Butanoic acid; 2-Amino-4-sulfino-Butyric acid; 2-Amino-4-sulfinobutyric acid		None	None	None	5.76875	6.277	7.604	6.36475	4.82425	7.54	6.89567	6.597	5.4445	6.33775	6.0245	5.823	3.29133	6.13	6.77333	5.588	5.2855	
166.0518796_MZ	C4H9NO4S	Un	1.0	None	None	None	None	Putative assignment. Homocysteinesulfinic acid, is involved in many metabolic pathways including trans-sulfuration in cysteine synthesis, re-methylation in methionine synthesis,. trans-methylation of DNA, proteins, and lipids, and biosynthesis of small hormonal and neuronal signaling molecules.	2-Amino-4-sulfino-Butanoate; 2-Amino-4-sulfino-Butanoic acid; 2-Amino-4-sulfino-Butyric acid; 2-Amino-4-sulfinobutyric acid		None	None	None	5.878	6.646	6.70875	5.97633	5.98725	6.056	4.08175	5.94975	5.34625	4.87667	4.55775	6.58675	5.03525	5.28825	5.16975	4.419	5.77375	4.316	
166.0521414_MZ	C4H9NO4S	Un	1.0	None	None	None	None	Putative assignment. Homocysteinesulfinic acid, is involved in many metabolic pathways including trans-sulfuration in cysteine synthesis, re-methylation in methionine synthesis,. trans-methylation of DNA, proteins, and lipids, and biosynthesis of small hormonal and neuronal signaling molecules.	2-Amino-4-sulfino-Butanoate; 2-Amino-4-sulfino-Butanoic acid; 2-Amino-4-sulfino-Butyric acid; 2-Amino-4-sulfinobutyric acid		None	None	None	3.82467	4.05675	3.0875	3.468	3.7805	3.593	3.36533	3.20825	4.07475	3.7355	4.57825	3.718	4.842	4.56325	4.2105	4.352	4.32175	
166.0738369_MZ	C4H9NO4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homocysteinesulfinic acid, is involved in many metabolic pathways including trans-sulfuration in cysteine synthesis, re-methylation in methionine synthesis,. trans-methylation of DNA, proteins, and lipids, and biosynthesis of small hormonal and neuronal signaling molecules.	2-Amino-4-sulfino-Butanoate; 2-Amino-4-sulfino-Butanoic acid; 2-Amino-4-sulfino-Butyric acid; 2-Amino-4-sulfinobutyric acid		None	None	None	8.52775	8.469	9.92725	9.08075	8.00125	6.841	9.14525	7.97275	8.19325	8.87875	8.6655	8.038	8.961	9.07025	9.37775	8.58325	9.129	7.855	
166.0867819_MZ	C4H9NO4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homocysteinesulfinic acid, is involved in many metabolic pathways including trans-sulfuration in cysteine synthesis, re-methylation in methionine synthesis,. trans-methylation of DNA, proteins, and lipids, and biosynthesis of small hormonal and neuronal signaling molecules.	2-Amino-4-sulfino-Butanoate; 2-Amino-4-sulfino-Butanoic acid; 2-Amino-4-sulfino-Butyric acid; 2-Amino-4-sulfinobutyric acid		None	None	None	4.763	5.372	4.439	3.80525	5.24275	2.462	4.28875	3.39025	4.085	4.25675	3.39325	4.6795	4.1745	5.101	3.6425	5.96075	5.53867	3.33775	
166.0872690_MZ	C4H9NO4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homocysteinesulfinic acid, is involved in many metabolic pathways including trans-sulfuration in cysteine synthesis, re-methylation in methionine synthesis,. trans-methylation of DNA, proteins, and lipids, and biosynthesis of small hormonal and neuronal signaling molecules.	2-Amino-4-sulfino-Butanoate; 2-Amino-4-sulfino-Butanoic acid; 2-Amino-4-sulfino-Butyric acid; 2-Amino-4-sulfinobutyric acid		None	None	None	14.1117	13.5142	14.9375	14.184	13.4192	14.217	13.8025	13.654	13.016	13.5175	13.6302	14.3095	14.0995	13.5515	14.0367	13.8575	14.8175	13.4622	
166.0874445_MZ	C4H9NO4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homocysteinesulfinic acid, is involved in many metabolic pathways including trans-sulfuration in cysteine synthesis, re-methylation in methionine synthesis,. trans-methylation of DNA, proteins, and lipids, and biosynthesis of small hormonal and neuronal signaling molecules.	2-Amino-4-sulfino-Butanoate; 2-Amino-4-sulfino-Butanoic acid; 2-Amino-4-sulfino-Butyric acid; 2-Amino-4-sulfinobutyric acid		None	None	None	5.86325	4.26333	6.65175	6.17175	3.97025	4.243	4.772	5.99475	5.08825	4.80733	5.03125	5.788	4.90125	5.438	6.24025	4.68367	6.6865	5.23375	
166.0876173_MZ	C4H9NO4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homocysteinesulfinic acid, is involved in many metabolic pathways including trans-sulfuration in cysteine synthesis, re-methylation in methionine synthesis,. trans-methylation of DNA, proteins, and lipids, and biosynthesis of small hormonal and neuronal signaling molecules.	2-Amino-4-sulfino-Butanoate; 2-Amino-4-sulfino-Butanoic acid; 2-Amino-4-sulfino-Butyric acid; 2-Amino-4-sulfinobutyric acid		None	None	None	4.711	5.2495	4.126	5.023	5.3615	1.215	5.03125	4.20425	4.73025	4.74375	5.34925	5.3205	5.0595	5.4725	4.4795	5.784	5.73833	5.15425	
166.0876766_MZ	C4H9NO4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homocysteinesulfinic acid, is involved in many metabolic pathways including trans-sulfuration in cysteine synthesis, re-methylation in methionine synthesis,. trans-methylation of DNA, proteins, and lipids, and biosynthesis of small hormonal and neuronal signaling molecules.	2-Amino-4-sulfino-Butanoate; 2-Amino-4-sulfino-Butanoic acid; 2-Amino-4-sulfino-Butyric acid; 2-Amino-4-sulfinobutyric acid		None	None	None	3.7355	5.73533	5.7935	4.772	5.8965	3.67	3.48825	3.29275	3.41575	4.50833	3.33425	4.41925	4.0905	5.03775	3.2715	6.2055	5.628	3.062	
166.0880295_MZ	C4H9NO4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homocysteinesulfinic acid, is involved in many metabolic pathways including trans-sulfuration in cysteine synthesis, re-methylation in methionine synthesis,. trans-methylation of DNA, proteins, and lipids, and biosynthesis of small hormonal and neuronal signaling molecules.	2-Amino-4-sulfino-Butanoate; 2-Amino-4-sulfino-Butanoic acid; 2-Amino-4-sulfino-Butyric acid; 2-Amino-4-sulfinobutyric acid		None	None	None	3.836	4.66525	4.04967	3.466	4.3125	4.4115	3.81275	3.7645	4.24625	4.03	4.53025	3.541	4.60475	3.53075	4.628	4.207	4.4785	
167.0209987_MZ	C5H4N4O3	Un	1.0	None	None	None	None	Uric acid is a heterocyclic purine derivative that is the final oxidation product of purine metabolism. It is produced by the enzyme xanthine oxidase, which oxidizes oxypurines such as xanthine into uric acid. In most mammals, except humans and higher primates, the enzyme uricase further oxidizes uric acid to allantoin. Uric acid is also the end product of nitrogen metabolism in birds and reptiles. In such species, it is excreted in feces as a dry mass. Humans produce only small quantities of uric acid with excess accumulation leading to a type of arthritis known as gout. The loss of uricase in higher primates parallels the similar loss of the ability to synthesize ascorbic acid vitamin C. This may be because in higher primates uric acid partially replaces ascorbic acid.	1H-Purine-2; 6; 8-triol; 2; 6; 8-Trihydroxypurine; 2; 6; 8-Trioxopurine; 2; 6; 8-Trioxypurine; Lithate; Lithic acid; Purine-2; 6; 8(1H; 3H; 9H)-trione; Urate; Uric acid             		None	None	None	5.2435	5.4905	4.6615	4.13075	5.79325	6.184	4.61775	6.22225	4.50175	4.574	4.104	5.6845	4.555	5.6115	5.8935	4.9365	5.9765	6.6065	
167.0471383_MZ	C5H4N4O3	Un	1.0	None	None	None	None	Putative assignment. Uric acid is a heterocyclic purine derivative that is the final oxidation product of purine metabolism. It is produced by the enzyme xanthine oxidase, which oxidizes oxypurines such as xanthine into uric acid. In most mammals, except humans and higher primates, the enzyme uricase further oxidizes uric acid to allantoin. Uric acid is also the end product of nitrogen metabolism in birds and reptiles. In such species, it is excreted in feces as a dry mass. Humans produce only small quantities of uric acid with excess accumulation leading to a type of arthritis known as gout. The loss of uricase in higher primates parallels the similar loss of the ability to synthesize ascorbic acid vitamin C. This may be because in higher primates uric acid partially replaces ascorbic acid.	1H-Purine-2; 6; 8-triol; 2; 6; 8-Trihydroxypurine; 2; 6; 8-Trioxopurine; 2; 6; 8-Trioxypurine; Lithate; Lithic acid; Purine-2; 6; 8(1H; 3H; 9H)-trione; Urate; Uric acid             		None	None	None	2.768	4.185	2.06	3.587	2.473	3.264	4.18033	4.0395	2.32033	4.109	2.616	2.813	2.26533	3.3995	2.573	4.204	3.61233	
167.0585475_MZ	C5H4N4O3	Un	1.0	None	None	None	None	Putative assignment. Uric acid is a heterocyclic purine derivative that is the final oxidation product of purine metabolism. It is produced by the enzyme xanthine oxidase, which oxidizes oxypurines such as xanthine into uric acid. In most mammals, except humans and higher primates, the enzyme uricase further oxidizes uric acid to allantoin. Uric acid is also the end product of nitrogen metabolism in birds and reptiles. In such species, it is excreted in feces as a dry mass. Humans produce only small quantities of uric acid with excess accumulation leading to a type of arthritis known as gout. The loss of uricase in higher primates parallels the similar loss of the ability to synthesize ascorbic acid vitamin C. This may be because in higher primates uric acid partially replaces ascorbic acid.	1H-Purine-2; 6; 8-triol; 2; 6; 8-Trihydroxypurine; 2; 6; 8-Trioxopurine; 2; 6; 8-Trioxypurine; Lithate; Lithic acid; Purine-2; 6; 8(1H; 3H; 9H)-trione; Urate; Uric acid             		None	None	None	4.7285	5.82925	6.30225	5.1965	4.96625	0.837	6.21575	4.72325	5.35875	5.07825	4.2855	4.6335	5.672	5.553	5.04975	4.94475	6.8615	4.29075	
167.1056734_MZ	C10H16O2	Un	1.0	None	None	None	None	Polyunsaturated fatty acids such as arachidonate and linoeate, while essential to health maintenance, are subject to random peroxidation by ambient oxygen, resulting in fragmented and reactive decomposition products. One prominent autoxidation product of either trilinolein or arachidonic acid is trans-4,5-epoxy-2(E)-decenal. This aldehyde is responsible for a pungent metallic flavor of decomposed lipids, with a detection threshold of 1.5 pg/l in air.1 trans-4,5-epoxy-2(E)-Decenal also reacts with nucleophiles (lysine amino groups) on proteins, leading to loss of cell function and viability.2 This reactive aldehyde is therefore a useful tool in elucidating the effects of peroxidative damage in experimental models.	4; 5-EDE; 4; 5-Epoxy-2(E)-decenal; 4; 5-Epoxy-2-decenal                		None	None	None	7.03525	6.73525	6.78625	7.14575	6.30125	7.348	6.1095	5.88525	5.91775	6.4475	6.00575	6.43	6.19725	5.8125	6.44025	6.5375	6.31475	5.8645	
167.1424263_MZ	C10H16O2	Un	1.0	None	None	None	None	Putative assignment. Polyunsaturated fatty acids such as arachidonate and linoeate, while essential to health maintenance, are subject to random peroxidation by ambient oxygen, resulting in fragmented and reactive decomposition products. One prominent autoxidation product of either trilinolein or arachidonic acid is trans-4,5-epoxy-2(E)-decenal. This aldehyde is responsible for a pungent metallic flavor of decomposed lipids, with a detection threshold of 1.5 pg/l in air.1 trans-4,5-epoxy-2(E)-Decenal also reacts with nucleophiles (lysine amino groups) on proteins, leading to loss of cell function and viability.2 This reactive aldehyde is therefore a useful tool in elucidating the effects of peroxidative damage in experimental models.	4; 5-EDE; 4; 5-Epoxy-2(E)-decenal; 4; 5-Epoxy-2-decenal                		None	None	None	5.526	3.851	3.41675	4.6545	2.253	5.35375	5.17433	4.17575	4.81267	4.841	3.376	2.83133	4.04933	4.1265	2.31433	2.5145	5.254	
167.1433024_MZ	C10H16O2	Un	1.0	None	None	None	None	Putative assignment. Polyunsaturated fatty acids such as arachidonate and linoeate, while essential to health maintenance, are subject to random peroxidation by ambient oxygen, resulting in fragmented and reactive decomposition products. One prominent autoxidation product of either trilinolein or arachidonic acid is trans-4,5-epoxy-2(E)-decenal. This aldehyde is responsible for a pungent metallic flavor of decomposed lipids, with a detection threshold of 1.5 pg/l in air.1 trans-4,5-epoxy-2(E)-Decenal also reacts with nucleophiles (lysine amino groups) on proteins, leading to loss of cell function and viability.2 This reactive aldehyde is therefore a useful tool in elucidating the effects of peroxidative damage in experimental models.	4; 5-EDE; 4; 5-Epoxy-2(E)-decenal; 4; 5-Epoxy-2-decenal                		None	None	None	7.353	5.921	4.955	7.587	5.11675	6.602	5.78475	6.25475	4.63275	4.88275	6.44	4.876	3.433	4.0125	7.37967	4.3485	3.1195	5.663	
168.0652955_MZ	C8H11NO3	Un	1.0	None	None	None	None	Norepinephrine or Pyridoxine or 6-Hydroxydopamine or 5-Hydroxydopamine	2-Methyl-3-hydroxy-4; 5-bis(hydroxymethyl)pyridine; 2-Methyl-3-hydroxy-4; 5-di(hydroxymethyl)pyridine; 2-Methyl-4; 5-bis(hydroxymethyl)-3-hydroxypyridine; 3-Hydroxy-2-Picoline-4; 5-dimethanol; 3-Hydroxy-4; 5-dimethylol-alpha-picoline; 5-Hydroxy-6-methyl-3; 4-pyridinedimethanol; Adermine; Gravidox; Hydoxin; Piridossina; Piridoxina; Pyridoxin; Pyridoxine; Pyridoxinum; Pyridoxol; Pyridoxolum		None	None	None	4.828	5.787	6.18375	6.1835	5.18233	7.026	4.532	5.01125	5.3255	5.70475	4.8575	5.86775	6.59725	5.20575	4.43475	5.86175	6.93625	4.58375	
168.0654816_MZ	C8H11NO3	Un	1.0	None	None	None	None	Norepinephrine or Pyridoxine or 6-Hydroxydopamine or 5-Hydroxydopamine	2-Methyl-3-hydroxy-4; 5-bis(hydroxymethyl)pyridine; 2-Methyl-3-hydroxy-4; 5-di(hydroxymethyl)pyridine; 2-Methyl-4; 5-bis(hydroxymethyl)-3-hydroxypyridine; 3-Hydroxy-2-Picoline-4; 5-dimethanol; 3-Hydroxy-4; 5-dimethylol-alpha-picoline; 5-Hydroxy-6-methyl-3; 4-pyridinedimethanol; Adermine; Gravidox; Hydoxin; Piridossina; Piridoxina; Pyridoxin; Pyridoxine; Pyridoxinum; Pyridoxol; Pyridoxolum		None	None	None	6.7815	5.32275	6.82525	6.37575	7.052	7.406	6.2585	6.9965	6.4715	6.53775	6.28325	7.3245	7.25425	6.345	6.70275	6.3735	6.83025	6.536	
168.0660244_MZ	C8H11NO3	Un	1.0	None	None	None	None	Norepinephrine or Pyridoxine or 6-Hydroxydopamine or 5-Hydroxydopamine	2-Methyl-3-hydroxy-4; 5-bis(hydroxymethyl)pyridine; 2-Methyl-3-hydroxy-4; 5-di(hydroxymethyl)pyridine; 2-Methyl-4; 5-bis(hydroxymethyl)-3-hydroxypyridine; 3-Hydroxy-2-Picoline-4; 5-dimethanol; 3-Hydroxy-4; 5-dimethylol-alpha-picoline; 5-Hydroxy-6-methyl-3; 4-pyridinedimethanol; Adermine; Gravidox; Hydoxin; Piridossina; Piridoxina; Pyridoxin; Pyridoxine; Pyridoxinum; Pyridoxol; Pyridoxolum		None	None	None	4.55433	5.2095	3.7005	3.865	4.763	3.776	4.25125	4.88375	3.2845	3.692	3.89	4.664	4.9335	4.4625	4.3375	3.6315	4.23475	5.23575	
168.0667062_MZ	C8H11NO3	Un	1.0	None	None	None	None	Norepinephrine or Pyridoxine or 6-Hydroxydopamine or 5-Hydroxydopamine	2-Methyl-3-hydroxy-4; 5-bis(hydroxymethyl)pyridine; 2-Methyl-3-hydroxy-4; 5-di(hydroxymethyl)pyridine; 2-Methyl-4; 5-bis(hydroxymethyl)-3-hydroxypyridine; 3-Hydroxy-2-Picoline-4; 5-dimethanol; 3-Hydroxy-4; 5-dimethylol-alpha-picoline; 5-Hydroxy-6-methyl-3; 4-pyridinedimethanol; Adermine; Gravidox; Hydoxin; Piridossina; Piridoxina; Pyridoxin; Pyridoxine; Pyridoxinum; Pyridoxol; Pyridoxolum		None	None	None	2.691	4.36667	2.80733	3.336	3.118	2.774	3.901	5.9475	4.3595	4.37325	2.82675	4.296	4.96633	4.224	3.91375	3.9045	4.908	2.22	
168.0668129_MZ	C8H11NO3	Un	1.0	None	None	None	None	Norepinephrine or Pyridoxine or 6-Hydroxydopamine or 5-Hydroxydopamine	2-Methyl-3-hydroxy-4; 5-bis(hydroxymethyl)pyridine; 2-Methyl-3-hydroxy-4; 5-di(hydroxymethyl)pyridine; 2-Methyl-4; 5-bis(hydroxymethyl)-3-hydroxypyridine; 3-Hydroxy-2-Picoline-4; 5-dimethanol; 3-Hydroxy-4; 5-dimethylol-alpha-picoline; 5-Hydroxy-6-methyl-3; 4-pyridinedimethanol; Adermine; Gravidox; Hydoxin; Piridossina; Piridoxina; Pyridoxin; Pyridoxine; Pyridoxinum; Pyridoxol; Pyridoxolum		None	None	None	6.04125	5.565	5.61775	6.331	4.99325	5.69	5.904	5.92125	5.63275	5.80675	5.56525	6.1525	5.3185	5.9595	6.393	5.39575	4.8975	6.751	
168.1127397_MZ	C7H11N3O2	Un	1.0	None	None	None	None	Putative assignment. 1-Methylhistidine or 3-Methylhistidine	1 Methylhistidine; 1-Methyl histidine; 1-Methyl-Histidine; 1-Methyl-L-histidine; 1-MHis; 1-N-Methyl-L-histidine; L-1-Methylhistidine; N1-Methyl-L-histidine; Pi-methylhistidine             		None	None	None	4.28425	3.585	7.275	3.84	3.64	2.73	6.57	4.9305	3.62975	2.63667	2.48425	2.345	7.02975	4.76775	7.68225	1.64433	5.13825	2.2105	
168.1131788_MZ	C7H11N3O2	Un	1.0	None	None	None	None	Putative assignment. 1-Methylhistidine or 3-Methylhistidine	1 Methylhistidine; 1-Methyl histidine; 1-Methyl-Histidine; 1-Methyl-L-histidine; 1-MHis; 1-N-Methyl-L-histidine; L-1-Methylhistidine; N1-Methyl-L-histidine; Pi-methylhistidine             		None	None	None	1.17767	1.355	6.27725	0.634	1.30867	0.024	3.77625	1.14225	2.0905	0.7615	1.54167	0.2195	4.1245	0.30425	4.78975	0.474	2.33125	3.304	
169.0382393_MZ	C8H6O3	Un	1.0	None	None	None	None	Phenylglyoxylic acid is one of the major urinary metabolites of toluene, o-, m- and p-xylenes, styrene and ethylbenzene. (PMID 3782394). For the biological monitoring of workers exposure to solvent used in industry, its concentration is measured in human urine samples. (PMID 2739101).	2-Oxo-2-phenylacetic acid; a-Ketophenylacetic acid; a-Oxobenzeneacetic acid; alpha-Ketophenylacetic acid; alpha-Oxobenzeneacetic acid; Benzoyl-Formic acid; Benzoylformic acid; Oxophenylacetic acid; Phenylgloxylic acid; Phenylglyoxylate; Phenylglyoxylic acid; Phenyloxoacetic acid  		None	None	None	6.38725	6.54025	6.2	6.5975	6.9585	7.28	5.702	6.13925	5.4715	5.466	5.009	6.82225	6.19125	6.345	6.3875	6.071	7.30125	7.35125	
170.0615809_MZ	C7H9NO4	Un	1.0	None	None	None	None	Tetrahydrodipicolinate, converted from L-aspartate, is an important intermediate in lysine biosynthesis pathway. Several pathways are now recognized in bacteria, most algae, fungi and higher plants for the biosynthesis of lysine. They are divided into two groups - the diaminopimelate (DAP) pathways, and the α-aminoadipate (AAA) pathways. In the pathways that belong to the DAP group, lysine is produced from aspartate (along with methionine, threonine and isoleucine). All of these pathways share the upper segments, which include the four steps required for conversion of L-aspartate to tetrahydrodipicolinate. They also share the last step, which is the conversion of the intermediate meso-diaminopimelate (D,L-DAP, or meso-DAP) to lysine. However, these pathways differ in the routes leading from tetrahydrodipicolinate to meso-diaminopimelate. The four variations include: (I) the succinylase variant, which involves succinylated intermediates. In this route tetrahydrodipicolinate is coverted to meso-diaminopimelate in four enzymatic steps; (II) the acetylase variant, which involves acetylated intermediates. This route also involves four enzymatic steps for the conversion of tetrahydrodipicolinate to meso-diaminopimelate; (III) the dehydrogenase variant, in which tetrahydrodipicolinate is converted to meso-diaminopimelate in a single enzymatic step; (IV) the diaminopimelate-aminotransferase variant, in which tetrahydrodipicolinate is converted to meso-diaminopimelate in two steps. In addition to lysine, the pathways in this group also produce meso-DAP, which is an important metabolite on its own.	(S)-2; 3; 4; 5-tetrahydropyridine-2; 6-dicarboxylate; 2; 3; 4; 5-Tetrahydro-2; 6-dipicolinate; 2; 3; 4; 5-Tetrahydro-2; 6-pyridinedicarboxylic acid; 2; 3; 4; 5-Tetrahydrodipicolinate; 2; 3; 4; 5-Tetrahydrodipicolinic acid; 2; 3; 4; 5-Tetrahydropyridine-2; 6-dicarboxylic acid; Delta1-piperideine-2; 6-dicarboxylate; L-2; 3; 4; 5-Tetrahydrodipicolinate; Thdpa             		None	None	None	6.6855	5.87575	7.2305	6.702	4.943	6.472	5.8585	5.9085	5.60875	6.06825	6.07475	6.614	5.847	5.88425	6.25775	6.46725	7.07	5.44575	
170.0800858_MZ	C7H9NO4	Un	1.0	None	None	None	None	Putative assignment. Tetrahydrodipicolinate, converted from L-aspartate, is an important intermediate in lysine biosynthesis pathway. Several pathways are now recognized in bacteria, most algae, fungi and higher plants for the biosynthesis of lysine. They are divided into two groups - the diaminopimelate (DAP) pathways, and the α-aminoadipate (AAA) pathways. In the pathways that belong to the DAP group, lysine is produced from aspartate (along with methionine, threonine and isoleucine). All of these pathways share the upper segments, which include the four steps required for conversion of L-aspartate to tetrahydrodipicolinate. They also share the last step, which is the conversion of the intermediate meso-diaminopimelate (D,L-DAP, or meso-DAP) to lysine. However, these pathways differ in the routes leading from tetrahydrodipicolinate to meso-diaminopimelate. The four variations include: (I) the succinylase variant, which involves succinylated intermediates. In this route tetrahydrodipicolinate is coverted to meso-diaminopimelate in four enzymatic steps; (II) the acetylase variant, which involves acetylated intermediates. This route also involves four enzymatic steps for the conversion of tetrahydrodipicolinate to meso-diaminopimelate; (III) the dehydrogenase variant, in which tetrahydrodipicolinate is converted to meso-diaminopimelate in a single enzymatic step; (IV) the diaminopimelate-aminotransferase variant, in which tetrahydrodipicolinate is converted to meso-diaminopimelate in two steps. In addition to lysine, the pathways in this group also produce meso-DAP, which is an important metabolite on its own.	(S)-2; 3; 4; 5-tetrahydropyridine-2; 6-dicarboxylate; 2; 3; 4; 5-Tetrahydro-2; 6-dipicolinate; 2; 3; 4; 5-Tetrahydro-2; 6-pyridinedicarboxylic acid; 2; 3; 4; 5-Tetrahydrodipicolinate; 2; 3; 4; 5-Tetrahydrodipicolinic acid; 2; 3; 4; 5-Tetrahydropyridine-2; 6-dicarboxylic acid; Delta1-piperideine-2; 6-dicarboxylate; L-2; 3; 4; 5-Tetrahydrodipicolinate; Thdpa             		None	None	None	6.374	5.4585	5.39033	6.1465	4.86933	3.188	4.23225	4.60125	4.67033	4.654	4.689	4.40533	4.239	4.00125	5.07375	3.366	2.78367	3.90625	
170.0814012_MZ	C7H9NO4	Un	1.0	None	None	None	None	Putative assignment. Tetrahydrodipicolinate, converted from L-aspartate, is an important intermediate in lysine biosynthesis pathway. Several pathways are now recognized in bacteria, most algae, fungi and higher plants for the biosynthesis of lysine. They are divided into two groups - the diaminopimelate (DAP) pathways, and the α-aminoadipate (AAA) pathways. In the pathways that belong to the DAP group, lysine is produced from aspartate (along with methionine, threonine and isoleucine). All of these pathways share the upper segments, which include the four steps required for conversion of L-aspartate to tetrahydrodipicolinate. They also share the last step, which is the conversion of the intermediate meso-diaminopimelate (D,L-DAP, or meso-DAP) to lysine. However, these pathways differ in the routes leading from tetrahydrodipicolinate to meso-diaminopimelate. The four variations include: (I) the succinylase variant, which involves succinylated intermediates. In this route tetrahydrodipicolinate is coverted to meso-diaminopimelate in four enzymatic steps; (II) the acetylase variant, which involves acetylated intermediates. This route also involves four enzymatic steps for the conversion of tetrahydrodipicolinate to meso-diaminopimelate; (III) the dehydrogenase variant, in which tetrahydrodipicolinate is converted to meso-diaminopimelate in a single enzymatic step; (IV) the diaminopimelate-aminotransferase variant, in which tetrahydrodipicolinate is converted to meso-diaminopimelate in two steps. In addition to lysine, the pathways in this group also produce meso-DAP, which is an important metabolite on its own.	(S)-2; 3; 4; 5-tetrahydropyridine-2; 6-dicarboxylate; 2; 3; 4; 5-Tetrahydro-2; 6-dipicolinate; 2; 3; 4; 5-Tetrahydro-2; 6-pyridinedicarboxylic acid; 2; 3; 4; 5-Tetrahydrodipicolinate; 2; 3; 4; 5-Tetrahydrodipicolinic acid; 2; 3; 4; 5-Tetrahydropyridine-2; 6-dicarboxylic acid; Delta1-piperideine-2; 6-dicarboxylate; L-2; 3; 4; 5-Tetrahydrodipicolinate; Thdpa             		None	None	None	3.66667	1.4715	3.9445	3.7315	1.68367	3.26325	2.51375	2.62333	2.848	4.12967	2.164	2.456	3.9125	1.693	3.68267	
171.0660839_MZ	C3H9O6P_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycerol 3-phosphate or Beta-Glycerophosphoric acid	1-(Dihydrogen phosphate) Glycerol; 1-Glycerophosphate; 1-Glycerophosphorate; 1-Glycerophosphoric acid; 3-Glycerophosphate; a-Glycerophosphate; a-Glycerophosphorate; a-Glycerophosphoric acid; a-Phosphoglycerol; alpha-Glycerophosphate; alpha-Glycerophosphorate; alpha-Glycerophosphoric acid; alpha-Phosphoglycerol; Dihydrogen a-glycerophosphate; DL-a-Glycerol phosphate; DL-a-Glycerophosphate; DL-a-Glycerophosphorate; DL-a-Glycerophosphoric acid; DL-a-Glyceryl phosphate; DL-alpha-Glycerol phosphate; DL-alpha-Glycerophosphate; DL-alpha-Glycerophosphorate; DL-alpha-Glycerophosphoric acid; DL-alpha-Glyceryl phosphate; DL-Glycerol 1-phosphate; DL-Glycerol 3-phosphate; Glycerol 1-phosphate; Glycerol a-phosphate; Glycerol monophosphate; Glycerophosphate; Glycerophosphorate; Glycerophosphoric acid; Glycerophosphoric acid I; Glyceryl phosphate; Sn-glycerol 3-phosphate		None	None	None	4.239	3.05375	2.306	3.47467	3.40167	4.3505	4.7495	2.514	4.5195	4.67067	4.35775	3.196	4.28233	4.785	3.03233	2.747	4.44275	
171.0748319_MZ	C10H20O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Capric acid is a member of the series of fatty acids found in oils and animal fats. The names of Caproic, Caprylic, and Capric acids are all derived from the word caper (Latin: 'goat'). These are colorless light yellowish transparent oily liquids with unconfortable smells. These are used in organic synthesis, manufacture of perfume, medicine, lubricating grease, rubber and dye.(ChemicalLAND21).	1-Nonanecarboxylate; 1-Nonanecarboxylic acid; Caprate; Capric acid; Caprinate; Caprinic acid; Caprynate; Caprynic acid; Decoate; Decoic acid; Decylate; Decylic acid; Emery 659; Lunac 10-95; Lunac 10-98; N-Caprate; N-Capric acid; N-Decanoate; N-Decanoic acid; N-Decoate; N-Decoic acid; N-Decylate; N-Decylic acid; Prifac 2906; Prifac 296     		None	None	None	5.28125	5.00233	4.794	5.045	4.2865	4.73	2.3745	4.53575	3.353	4.68875	4.54175	5.21925	5.065	4.15867	5.0495	3.1725	4.5985	4.13475	
171.1025286_MZ	C10H20O2	Un	1.0	None	None	None	None	Putative assignment. Capric acid is a member of the series of fatty acids found in oils and animal fats. The names of Caproic, Caprylic, and Capric acids are all derived from the word caper (Latin: 'goat'). These are colorless light yellowish transparent oily liquids with unconfortable smells. These are used in organic synthesis, manufacture of perfume, medicine, lubricating grease, rubber and dye.(ChemicalLAND21).	1-Nonanecarboxylate; 1-Nonanecarboxylic acid; Caprate; Capric acid; Caprinate; Caprinic acid; Caprynate; Caprynic acid; Decoate; Decoic acid; Decylate; Decylic acid; Emery 659; Lunac 10-95; Lunac 10-98; N-Caprate; N-Capric acid; N-Decanoate; N-Decanoic acid; N-Decoate; N-Decoic acid; N-Decylate; N-Decylic acid; Prifac 2906; Prifac 296     		None	None	None	3.968	6.1935	3.698	6.583	5.03367	2.922	3.3835	4.18867	1.892	8.2215	4.5125	3.419	4.965	
171.1025372_MZ	C10H20O2	Un	1.0	None	None	None	None	Putative assignment. Capric acid is a member of the series of fatty acids found in oils and animal fats. The names of Caproic, Caprylic, and Capric acids are all derived from the word caper (Latin: 'goat'). These are colorless light yellowish transparent oily liquids with unconfortable smells. These are used in organic synthesis, manufacture of perfume, medicine, lubricating grease, rubber and dye.(ChemicalLAND21).	1-Nonanecarboxylate; 1-Nonanecarboxylic acid; Caprate; Capric acid; Caprinate; Caprinic acid; Caprynate; Caprynic acid; Decoate; Decoic acid; Decylate; Decylic acid; Emery 659; Lunac 10-95; Lunac 10-98; N-Caprate; N-Capric acid; N-Decanoate; N-Decanoic acid; N-Decoate; N-Decoic acid; N-Decylate; N-Decylic acid; Prifac 2906; Prifac 296     		None	None	None	7.4365	7.06625	7.1335	7.2245	6.5975	7.665	7.82	6.69125	6.609	6.9455	6.86475	6.883	6.7865	6.646	6.97625	7.19625	6.6265	7.09025	
171.1025757_MZ	C10H20O2	Un	1.0	None	None	None	None	Putative assignment. Capric acid is a member of the series of fatty acids found in oils and animal fats. The names of Caproic, Caprylic, and Capric acids are all derived from the word caper (Latin: 'goat'). These are colorless light yellowish transparent oily liquids with unconfortable smells. These are used in organic synthesis, manufacture of perfume, medicine, lubricating grease, rubber and dye.(ChemicalLAND21).	1-Nonanecarboxylate; 1-Nonanecarboxylic acid; Caprate; Capric acid; Caprinate; Caprinic acid; Caprynate; Caprynic acid; Decoate; Decoic acid; Decylate; Decylic acid; Emery 659; Lunac 10-95; Lunac 10-98; N-Caprate; N-Capric acid; N-Decanoate; N-Decanoic acid; N-Decoate; N-Decoic acid; N-Decylate; N-Decylic acid; Prifac 2906; Prifac 296     		None	None	None	5.298	5.326	4.9825	5.04825	5.135	6.049	4.95175	4.7145	4.75775	4.72125	4.804	5.56625	4.53375	4.8125	4.8615	5.83075	4.9415	4.64425	
171.1130495_MZ	C10H20O2	Un	1.0	None	None	None	None	Putative assignment. Capric acid is a member of the series of fatty acids found in oils and animal fats. The names of Caproic, Caprylic, and Capric acids are all derived from the word caper (Latin: 'goat'). These are colorless light yellowish transparent oily liquids with unconfortable smells. These are used in organic synthesis, manufacture of perfume, medicine, lubricating grease, rubber and dye.(ChemicalLAND21).	1-Nonanecarboxylate; 1-Nonanecarboxylic acid; Caprate; Capric acid; Caprinate; Caprinic acid; Caprynate; Caprynic acid; Decoate; Decoic acid; Decylate; Decylic acid; Emery 659; Lunac 10-95; Lunac 10-98; N-Caprate; N-Capric acid; N-Decanoate; N-Decanoic acid; N-Decoate; N-Decoic acid; N-Decylate; N-Decylic acid; Prifac 2906; Prifac 296     		None	None	None	0.523	0.066	2.824	2.333	1.545	1.6995	2.62467	3.235	3.161	3.13767	2.537	1.9095	2.43767	3.021	2.1415	1.161	3.73633	
171.1390519_MZ	C10H20O2	Un	1.0	None	None	None	None	Capric acid is a member of the series of fatty acids found in oils and animal fats. The names of Caproic, Caprylic, and Capric acids are all derived from the word caper (Latin: 'goat'). These are colorless light yellowish transparent oily liquids with unconfortable smells. These are used in organic synthesis, manufacture of perfume, medicine, lubricating grease, rubber and dye.(ChemicalLAND21).	1-Nonanecarboxylate; 1-Nonanecarboxylic acid; Caprate; Capric acid; Caprinate; Caprinic acid; Caprynate; Caprynic acid; Decoate; Decoic acid; Decylate; Decylic acid; Emery 659; Lunac 10-95; Lunac 10-98; N-Caprate; N-Capric acid; N-Decanoate; N-Decanoic acid; N-Decoate; N-Decoic acid; N-Decylate; N-Decylic acid; Prifac 2906; Prifac 296     		None	None	None	5.21675	5.22325	5.265	5.1045	4.48775	5.807	4.42425	4.9225	4.07525	4.099	4.75833	5.50125	4.28825	3.88475	5.07225	5.86725	5.04075	4.592	
171.1502268_MZ	C10H20O2	Un	1.0	None	None	None	None	Capric acid is a member of the series of fatty acids found in oils and animal fats. The names of Caproic, Caprylic, and Capric acids are all derived from the word caper (Latin: 'goat'). These are colorless light yellowish transparent oily liquids with unconfortable smells. These are used in organic synthesis, manufacture of perfume, medicine, lubricating grease, rubber and dye.(ChemicalLAND21).	1-Nonanecarboxylate; 1-Nonanecarboxylic acid; Caprate; Capric acid; Caprinate; Caprinic acid; Caprynate; Caprynic acid; Decoate; Decoic acid; Decylate; Decylic acid; Emery 659; Lunac 10-95; Lunac 10-98; N-Caprate; N-Capric acid; N-Decanoate; N-Decanoic acid; N-Decoate; N-Decoic acid; N-Decylate; N-Decylic acid; Prifac 2906; Prifac 296     		None	None	None	3.507	2.544	2.697	0.253	0.6385	1.306	1.809	2.10133	2.225	2.205	2.146	3.3865	4.265	3.061	3.252	
172.0623060_MZ	C8H15NO3	Un	1.0	None	None	None	None	Putative assignment. Hexanoylglycine or Isovalerylalanine or Isovalerylsarcosine or N-Acetylleucine	Caproylglycine; Hexanoylglycine; N-Caproylglycine; N-Hexanoyl-Glycine; N-Hexanoylglycine               		None	None	None	5.194	3.138	5.81	3.97767	3.5065	5.008	5.7535	6.2275	3.05967	4.6395	4.39633	4.05475	3.21725	4.061	5.01125	4.4265	5.25133	
173.0095056_MZ	C6H6O6	Un	1.0	None	None	None	None	cis-Aconitic acid or trans-Aconitic acid or Dehydroascorbic acid	1-Dehydroascorbate; 1-Dehydroascorbic acid; Dehydro-L-ascorbate; Dehydro-L-ascorbic acid; Dehydroascorbate; DHAA; L-Dehydroascorbate; L-Dehydroascorbic acid; L-Threo-2; 3-Hexodiulosonic acid gamma-lactone; L-Threo-hexo-2; 3-diulosono-1; 4-lactone; Oxidized ascorbate; Oxidized ascorbic acid; Oxidized vitamin C           		None	None	None	7.917	6.583	7.17925	7.065	7.121	8.45	6.14	6.64625	7.0865	6.92325	7.1465	7.3365	6.51325	6.556	7.63525	7.53625	6.6105	7.168	
173.0785384_MZ	C8H14O4	Un	1.0	None	None	None	None	Suberic acid or Ethyladipic acid	1; 6-Dicarboxyhexane; 1; 6-Hexanedicarboxylate; 1; 6-Hexanedicarboxylic acid; 1; 8-Octanedioate; 1; 8-Octanedioic acid; Cork acid; Hexamethylenedicarboxylate; Hexamethylenedicarboxylic acid; Octane-1; 8-dioate; Octane-1; 8-dioic acid; Octanedioate; Octanedioic acid; Suberate; Suberic acid 		None	None	None	9.68475	9.4215	9.28575	9.656	8.7825	10.185	8.22975	8.2995	8.49675	9.0085	8.393	9.30125	8.85725	8.363	8.612	9.82575	9.26375	8.1525	
173.0814863_MZ	C8H14O4	Un	1.0	None	None	None	None	Suberic acid or Ethyladipic acid	1; 6-Dicarboxyhexane; 1; 6-Hexanedicarboxylate; 1; 6-Hexanedicarboxylic acid; 1; 8-Octanedioate; 1; 8-Octanedioic acid; Cork acid; Hexamethylenedicarboxylate; Hexamethylenedicarboxylic acid; Octane-1; 8-dioate; Octane-1; 8-dioic acid; Octanedioate; Octanedioic acid; Suberate; Suberic acid 		None	None	None	3.42	1.575	2.575	2.599	7.6005	1.78	3.186	2.904	4.0755	3.0425	3.5135	
173.0818046_MZ	C8H14O4	Un	1.0	None	None	None	None	Suberic acid or Ethyladipic acid	1; 6-Dicarboxyhexane; 1; 6-Hexanedicarboxylate; 1; 6-Hexanedicarboxylic acid; 1; 8-Octanedioate; 1; 8-Octanedioic acid; Cork acid; Hexamethylenedicarboxylate; Hexamethylenedicarboxylic acid; Octane-1; 8-dioate; Octane-1; 8-dioic acid; Octanedioate; Octanedioic acid; Suberate; Suberic acid 		None	None	None	6.2195	5.45725	6.40825	5.05075	4.58925	5.585	7.62325	6.1565	5.432	4.2755	5.1635	5.5965	4.32925	4.9655	7.404	4.763	4.6185	6.69725	
173.0932975_MZ	C7H14N2O3	Un	1.0	None	None	None	None	N-Acetylornithine is a minor components of deproteinized blood plasma of human blood. Human blood plasma contains a variable amount of acetylornithine, averaging 1.1 +/- 0.4 mumol/l (range 0.8--0.2 mumol/l). Urine contains a very small amount of acetylornithine, approximately 1 nmol/mg creatinine (1 mumol/day). (PMID: 508804).	(2S)-2-acetamido-5-aminopentanoate; (2S)-2-acetamido-5-aminopentanoic acid; Acetyl-Ornithine; AOR; N(2)-Acetyl-L-ornithine; N2-Acetyl-L-ornithine  		None	None	None	3.87167	1.834	3.59525	2.8945	0.461	1.102	1.0925	2.0125	3.696	3.365	4.71	2.3335	3.04233	0.565	2.251	2.65625	
173.1183565_MZ	C6H14N4O2	Un	1.0	None	None	None	None	L-Arginine or D-Arginine	(S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoate; (S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoic acid; (S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoate; (S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoic acid; 2-Amino-5-guanidinovalerate; 2-Amino-5-guanidinovaleric acid; 5-[(Aminoiminomethyl)amino]-L-Norvaline; Arginine; L-(+)-Arginine; L-a-Amino-D-guanidinovalerate; L-a-Amino-D-guanidinovaleric acid; L-alpha-Amino-delta-guanidinovalerate; L-alpha-Amino-delta-guanidinovaleric acid; N5-(aminoiminomethyl)-L-Ornithine 		None	None	None	2.057	3.825	3.951	3.0565	2.048	5.383	3.81	3.906	2.6175	4.17267	1.451	1.867	4.69	4.86	3.986	2.2635	4.826	
173.1289446_MZ	C6H14N4O2	Un	1.0	None	None	None	None	Putative assignment. L-Arginine or D-Arginine	(S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoate; (S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoic acid; (S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoate; (S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoic acid; 2-Amino-5-guanidinovalerate; 2-Amino-5-guanidinovaleric acid; 5-[(Aminoiminomethyl)amino]-L-Norvaline; Arginine; L-(+)-Arginine; L-a-Amino-D-guanidinovalerate; L-a-Amino-D-guanidinovaleric acid; L-alpha-Amino-delta-guanidinovalerate; L-alpha-Amino-delta-guanidinovaleric acid; N5-(aminoiminomethyl)-L-Ornithine 		None	None	None	2.5525	2.1995	3.15	3.325	3.8555	2.879	1.303	2.913	2.137	3.989	4.64833	
173.1294578_MZ	C6H14N4O2	Un	1.0	None	None	None	None	Putative assignment. L-Arginine or D-Arginine	(S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoate; (S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoic acid; (S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoate; (S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoic acid; 2-Amino-5-guanidinovalerate; 2-Amino-5-guanidinovaleric acid; 5-[(Aminoiminomethyl)amino]-L-Norvaline; Arginine; L-(+)-Arginine; L-a-Amino-D-guanidinovalerate; L-a-Amino-D-guanidinovaleric acid; L-alpha-Amino-delta-guanidinovalerate; L-alpha-Amino-delta-guanidinovaleric acid; N5-(aminoiminomethyl)-L-Ornithine 		None	None	None	5.703	5.191	0.0243333	3.173	0.311	3.477	5.741	2.742	2.9435	4.10833	
174.0407921_MZ	C6H9NO5	Un	1.0	None	None	None	None	N-Acetyl-L-aspartic acid or N-Formyl-L-glutamic acid	(2S)-2-acetamidobutanedioate; (2S)-2-acetamidobutanedioic acid; (S)-2-(acetylamino)butanedioate; (S)-2-(acetylamino)butanedioic acid; (S)-2-(acetylamino)succinic acid; Acetyl-L-aspartate; Acetyl-L-aspartic acid; Acetylaspartate; Acetylaspartic acid; L-N-Acetylaspartate; L-N-Acetylaspartic acid; N-Acetyl-L-aspartate; N-Acetyl-L-aspartic acid; N-Acetyl-S-aspartate; N-Acetyl-S-aspartic acid; N-Acetylaspartate; N-Acetylaspartic acid; NAA   		None	None	None	4.69125	5.42175	4.99025	5.936	5.4475	4.911	7.6305	2.98075	5.1845	3.918	6.01925	6.201	5.26075	5.407	7.44775	6.251	5.221	7.51425	
174.0558934_MZ	C6H9NO5	Un	1.0	None	None	None	None	N-Acetyl-L-aspartic acid or N-Formyl-L-glutamic acid	(2S)-2-acetamidobutanedioate; (2S)-2-acetamidobutanedioic acid; (S)-2-(acetylamino)butanedioate; (S)-2-(acetylamino)butanedioic acid; (S)-2-(acetylamino)succinic acid; Acetyl-L-aspartate; Acetyl-L-aspartic acid; Acetylaspartate; Acetylaspartic acid; L-N-Acetylaspartate; L-N-Acetylaspartic acid; N-Acetyl-L-aspartate; N-Acetyl-L-aspartic acid; N-Acetyl-S-aspartate; N-Acetyl-S-aspartic acid; N-Acetylaspartate; N-Acetylaspartic acid; NAA   		None	None	None	2.906	4.418	1.11733	1.31867	2.42275	2.882	1.2345	2.48633	1.3	1.269	3.8925	0.389	0.764	3.2885	
174.0794620_MZ	C7H13NO4	Un	1.0	None	None	None	None	Induces formation of Epstein Barr Virus lymphocytes immediately following infection. (282990).	4-(2-Carboxy-ethylamino)-butyrate; 4-(2-Carboxy-ethylamino)-butyric acid; Carboxyethyl-GABA; CEGABA; N-Carboxyethyl-gamma-aminobutyrate; N-Carboxyethyl-gamma-aminobutyric acid; Spermidate; Spermidic acid 		None	None	None	8.25525	7.385	8.482	7.354	7.87075	9.75	8.26575	8.80275	7.41075	7.49425	7.23775	8.42175	7.79225	7.1035	7.82325	6.93375	7.1675	7.32075	
174.1133349_MZ	C6H13N3O3	Un	1.0	None	None	None	None	Putative assignment. Citrulline or Argininic acid	(2S)-2-amino-5-(carbamoylamino)pentanoate; (2S)-2-amino-5-(carbamoylamino)pentanoic acid; (S)-2-amino-5-(aminocarbonyl)aminopentanoate; (S)-2-amino-5-(aminocarbonyl)aminopentanoic acid; (S)-2-Amino-5-ureidopentanoate; (S)-2-Amino-5-ureidopentanoic acid; 2-Amino-5-uredovalerate; 2-Amino-5-uredovaleric acid; 2-Amino-5-ureidovalerate; 2-Amino-5-ureidovaleric acid; A-Amino-D-ureidovalerate; A-Amino-D-ureidovaleric acid; alpha-Amino-delta-ureidovalerate; alpha-Amino-delta-ureidovaleric acid; alpha-Amino-gamma-ureidovalerate; alpha-Amino-gamma-ureidovaleric acid; Amino-ureidovalerate; Amino-ureidovaleric acid; CIR; CIT; Cytrulline; D-Ureidonorvaline; delta-Ureidonorvaline; DL-citrulline; Gammaureidonorvaline; H-Cit-oh; L(+)-2-Amino-5-ureidovalerate; L(+)-2-Amino-5-ureidovaleric acid; L(+)-Citrulline; L-2-Amino-5-ureido-valerate; L-2-Amino-5-ureido-valeric acid; L-2-Amino-5-ureidovalerate; L-2-Amino-5-ureidovaleric acid; L-Citrulline; L-Cytrulline		None	None	None	4.273	4.5555	3.59175	5.0535	1.2285	2.936	2.9305	3.709	3.134	3.5035	5.1995	3.858	4.101	3.278	4.452	1.541	5.2015	
174.1242694_MZ	C6H13N3O3	Un	1.0	None	None	None	None	Putative assignment. Citrulline or Argininic acid	(2S)-2-amino-5-(carbamoylamino)pentanoate; (2S)-2-amino-5-(carbamoylamino)pentanoic acid; (S)-2-amino-5-(aminocarbonyl)aminopentanoate; (S)-2-amino-5-(aminocarbonyl)aminopentanoic acid; (S)-2-Amino-5-ureidopentanoate; (S)-2-Amino-5-ureidopentanoic acid; 2-Amino-5-uredovalerate; 2-Amino-5-uredovaleric acid; 2-Amino-5-ureidovalerate; 2-Amino-5-ureidovaleric acid; A-Amino-D-ureidovalerate; A-Amino-D-ureidovaleric acid; alpha-Amino-delta-ureidovalerate; alpha-Amino-delta-ureidovaleric acid; alpha-Amino-gamma-ureidovalerate; alpha-Amino-gamma-ureidovaleric acid; Amino-ureidovalerate; Amino-ureidovaleric acid; CIR; CIT; Cytrulline; D-Ureidonorvaline; delta-Ureidonorvaline; DL-citrulline; Gammaureidonorvaline; H-Cit-oh; L(+)-2-Amino-5-ureidovalerate; L(+)-2-Amino-5-ureidovaleric acid; L(+)-Citrulline; L-2-Amino-5-ureido-valerate; L-2-Amino-5-ureido-valeric acid; L-2-Amino-5-ureidovalerate; L-2-Amino-5-ureidovaleric acid; L-Citrulline; L-Cytrulline		None	None	None	5.81325	5.69725	5.754	4.9595	5.00975	4.664	6.48175	5.005	3.981	4.62525	4.14825	5.24375	5.19725	4.58775	6.25225	5.47475	6.53525	5.25625	
174.1245547_MZ	C6H13N3O3	Un	1.0	None	None	None	None	Putative assignment. Citrulline or Argininic acid	(2S)-2-amino-5-(carbamoylamino)pentanoate; (2S)-2-amino-5-(carbamoylamino)pentanoic acid; (S)-2-amino-5-(aminocarbonyl)aminopentanoate; (S)-2-amino-5-(aminocarbonyl)aminopentanoic acid; (S)-2-Amino-5-ureidopentanoate; (S)-2-Amino-5-ureidopentanoic acid; 2-Amino-5-uredovalerate; 2-Amino-5-uredovaleric acid; 2-Amino-5-ureidovalerate; 2-Amino-5-ureidovaleric acid; A-Amino-D-ureidovalerate; A-Amino-D-ureidovaleric acid; alpha-Amino-delta-ureidovalerate; alpha-Amino-delta-ureidovaleric acid; alpha-Amino-gamma-ureidovalerate; alpha-Amino-gamma-ureidovaleric acid; Amino-ureidovalerate; Amino-ureidovaleric acid; CIR; CIT; Cytrulline; D-Ureidonorvaline; delta-Ureidonorvaline; DL-citrulline; Gammaureidonorvaline; H-Cit-oh; L(+)-2-Amino-5-ureidovalerate; L(+)-2-Amino-5-ureidovaleric acid; L(+)-Citrulline; L-2-Amino-5-ureido-valerate; L-2-Amino-5-ureido-valeric acid; L-2-Amino-5-ureidovalerate; L-2-Amino-5-ureidovaleric acid; L-Citrulline; L-Cytrulline		None	None	None	4.502	3.952	5.57367	3.618	4.20433	5.87025	3.13925	4.885	4.17367	5.52	3.39375	3.45825	2.67267	4.9525	3.54	6.13067	7.367	
174.1500264_MZ	C6H13N3O3_circa	Un	1.0	None	None	None	None	Provisional assignment. Citrulline or Argininic acid	(2S)-2-amino-5-(carbamoylamino)pentanoate; (2S)-2-amino-5-(carbamoylamino)pentanoic acid; (S)-2-amino-5-(aminocarbonyl)aminopentanoate; (S)-2-amino-5-(aminocarbonyl)aminopentanoic acid; (S)-2-Amino-5-ureidopentanoate; (S)-2-Amino-5-ureidopentanoic acid; 2-Amino-5-uredovalerate; 2-Amino-5-uredovaleric acid; 2-Amino-5-ureidovalerate; 2-Amino-5-ureidovaleric acid; A-Amino-D-ureidovalerate; A-Amino-D-ureidovaleric acid; alpha-Amino-delta-ureidovalerate; alpha-Amino-delta-ureidovaleric acid; alpha-Amino-gamma-ureidovalerate; alpha-Amino-gamma-ureidovaleric acid; Amino-ureidovalerate; Amino-ureidovaleric acid; CIR; CIT; Cytrulline; D-Ureidonorvaline; delta-Ureidonorvaline; DL-citrulline; Gammaureidonorvaline; H-Cit-oh; L(+)-2-Amino-5-ureidovalerate; L(+)-2-Amino-5-ureidovaleric acid; L(+)-Citrulline; L-2-Amino-5-ureido-valerate; L-2-Amino-5-ureido-valeric acid; L-2-Amino-5-ureidovalerate; L-2-Amino-5-ureidovaleric acid; L-Citrulline; L-Cytrulline		None	None	None	5.84	4.7515	4.027	5.571	5.907	1.4945	3.11133	4.093	1.3885	1.927	4.95167	4.0595	1.931	2.4805	4.25575	3.734	2.043	
174.9560203_MZ	C6H8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Ascorbic acid or D-Glucurono-6,3-lactone	D-Glucurone; D-Glucuronic acid; D-Glucuronic acid lactone (van); D-Glucurono-3; 6-lactone; D-Glucuronolactone; Dicurone; Glucofuranurono-6; 3-lactone; Glucoxy; Glucurolactone; Glucuron; Glucurone; Glucuronic acid lactone; Glucuronolactone (van); Glucuronosan; Gluronsan; Glycurone; Guronsan (van); Reulatt S.S.   		None	None	None	6.3665	5.973	6.02525	5.76475	5.6545	6.962	5.522	6.25275	5.44325	5.4	5.58575	6.43575	5.196	5.4885	6.2175	6.7085	5.7435	5.729	
174.9561425_MZ	C6H8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Ascorbic acid or D-Glucurono-6,3-lactone	D-Glucurone; D-Glucuronic acid; D-Glucuronic acid lactone (van); D-Glucurono-3; 6-lactone; D-Glucuronolactone; Dicurone; Glucofuranurono-6; 3-lactone; Glucoxy; Glucurolactone; Glucuron; Glucurone; Glucuronic acid lactone; Glucuronolactone (van); Glucuronosan; Gluronsan; Glycurone; Guronsan (van); Reulatt S.S.   		None	None	None	6.6615	6.119	6.1765	6.1345	6.117	7.303	5.813	6.74675	5.6655	5.992	5.79975	6.9105	5.24825	5.89275	6.4465	7.289	6.03675	6.24325	
174.9786134_MZ	C6H8O6	Un	1.0	None	None	None	None	Putative assignment. Ascorbic acid or D-Glucurono-6,3-lactone	D-Glucurone; D-Glucuronic acid; D-Glucuronic acid lactone (van); D-Glucurono-3; 6-lactone; D-Glucuronolactone; Dicurone; Glucofuranurono-6; 3-lactone; Glucoxy; Glucurolactone; Glucuron; Glucurone; Glucuronic acid lactone; Glucuronolactone (van); Glucuronosan; Gluronsan; Glycurone; Guronsan (van); Reulatt S.S.   		None	None	None	7.36325	6.18575	6.319	6.661	6.29925	8.177	4.5865	6.2315	5.53925	6.81	6.016	7.42775	6.397	5.9405	5.4825	7.91175	6.529	6.12275	
174.9799882_MZ	C6H8O6	Un	1.0	None	None	None	None	Putative assignment. Ascorbic acid or D-Glucurono-6,3-lactone	D-Glucurone; D-Glucuronic acid; D-Glucuronic acid lactone (van); D-Glucurono-3; 6-lactone; D-Glucuronolactone; Dicurone; Glucofuranurono-6; 3-lactone; Glucoxy; Glucurolactone; Glucuron; Glucurone; Glucuronic acid lactone; Glucuronolactone (van); Glucuronosan; Gluronsan; Glycurone; Guronsan (van); Reulatt S.S.   		None	None	None	6.358	4.75325	5.6105	6.086	5.205	6.583	3.85025	5.41	4.34075	5.6305	4.7775	6.199	5.4965	4.83525	4.35375	6.7145	5.32725	4.80075	
174.9934281_MZ	C6H8O6	Un	1.0	None	None	None	None	Putative assignment. Ascorbic acid or D-Glucurono-6,3-lactone	D-Glucurone; D-Glucuronic acid; D-Glucuronic acid lactone (van); D-Glucurono-3; 6-lactone; D-Glucuronolactone; Dicurone; Glucofuranurono-6; 3-lactone; Glucoxy; Glucurolactone; Glucuron; Glucurone; Glucuronic acid lactone; Glucuronolactone (van); Glucuronosan; Gluronsan; Glycurone; Guronsan (van); Reulatt S.S.   		None	None	None	6.8	8.559	8.1495	9.0795	8.387	7.877	7.71	7.79025	7.9665	8.4815	7.69325	8.39775	8.52875	8.2655	8.34525	8.51025	8.672	7.9345	
175.0484045_MZ	C6H8O6	Un	1.0	None	None	None	None	Putative assignment. Ascorbic acid or D-Glucurono-6,3-lactone	D-Glucurone; D-Glucuronic acid; D-Glucuronic acid lactone (van); D-Glucurono-3; 6-lactone; D-Glucuronolactone; Dicurone; Glucofuranurono-6; 3-lactone; Glucoxy; Glucurolactone; Glucuron; Glucurone; Glucuronic acid lactone; Glucuronolactone (van); Glucuronosan; Gluronsan; Glycurone; Guronsan (van); Reulatt S.S.   		None	None	None	4.01675	5.10825	2.66	5.892	2.846	5.599	2.1845	3.43825	4.051	3.4805	3.2705	1.89625	1.7035	3.143	4.47525	1.56833	3.009	2.3905	
175.0888991_MZ	C6H8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Ascorbic acid or D-Glucurono-6,3-lactone	D-Glucurone; D-Glucuronic acid; D-Glucuronic acid lactone (van); D-Glucurono-3; 6-lactone; D-Glucuronolactone; Dicurone; Glucofuranurono-6; 3-lactone; Glucoxy; Glucurolactone; Glucuron; Glucurone; Glucuronic acid lactone; Glucuronolactone (van); Glucuronosan; Gluronsan; Glycurone; Guronsan (van); Reulatt S.S.   		None	None	None	3.64525	4.444	4.51225	1.9325	2.823	3.89975	4.23525	2.82867	4.926	4.1445	2.68233	3.95467	2.96725	4.4465	5.698	3.516	3.66125	
175.0972695_MZ	C6H8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Ascorbic acid or D-Glucurono-6,3-lactone	D-Glucurone; D-Glucuronic acid; D-Glucuronic acid lactone (van); D-Glucurono-3; 6-lactone; D-Glucuronolactone; Dicurone; Glucofuranurono-6; 3-lactone; Glucoxy; Glucurolactone; Glucuron; Glucurone; Glucuronic acid lactone; Glucuronolactone (van); Glucuronosan; Gluronsan; Glycurone; Guronsan (van); Reulatt S.S.   		None	None	None	2.42	1.74	4.268	1.408	5.78567	4.907	4.572	2.9955	4.8245	1.609	3.994	5.4335	1.562	5.674	
175.1213779_MZ	C6H8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Ascorbic acid or D-Glucurono-6,3-lactone	D-Glucurone; D-Glucuronic acid; D-Glucuronic acid lactone (van); D-Glucurono-3; 6-lactone; D-Glucuronolactone; Dicurone; Glucofuranurono-6; 3-lactone; Glucoxy; Glucurolactone; Glucuron; Glucurone; Glucuronic acid lactone; Glucuronolactone (van); Glucuronosan; Gluronsan; Glycurone; Guronsan (van); Reulatt S.S.   		None	None	None	3.637	3.852	4.50175	3.33875	3.82675	5.33	2.31125	3.522	4.2245	2.5635	2.5485	5.63	5.26175	1.42725	1.94	4.6165	3.791	1.225	
176.0710491_MZ	C11H14O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Phenylvaleric acid is a Pentanoic acid of bacterial origin, occasionally found in human biofluids. (PMID 9389332).	5-Phenyl Valeric acid; 5-Phenyl-pentanoate; 5-Phenyl-pentanoic acid; 5-Phenylpentanoate; 5-Phenylpentanoic acid; 5-Phenylvalerate; 5-Phenzylvaleric acid; Benzenepentanoate; Benzenepentanoic acid; Phenylpentanoate; Phenylpentanoic acid; Phenylvaleric acid  		None	None	None	5.286	4.203	5.81425	4.782	3.82875	4.625	4.174	5.04725	4.54275	3.45975	4.933	4.10975	4.2165	4.86675	5.46	4.47975	3.80075	4.35575	
176.1293240_MZ	C11H14O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Phenylvaleric acid is a Pentanoic acid of bacterial origin, occasionally found in human biofluids. (PMID 9389332).	5-Phenyl Valeric acid; 5-Phenyl-pentanoate; 5-Phenyl-pentanoic acid; 5-Phenylpentanoate; 5-Phenylpentanoic acid; 5-Phenylvalerate; 5-Phenzylvaleric acid; Benzenepentanoate; Benzenepentanoic acid; Phenylpentanoate; Phenylpentanoic acid; Phenylvaleric acid  		None	None	None	5.4115	2.673	3.369	6.21867	1.458	1.778	2.801	1.9175	7.686	2.3005	3.406	0.198	3.023	0.628	6.663	6.874	
177.0403348_MZ	C11H14O2	Un	1.0	None	None	None	None	Putative assignment. 5-Phenylvaleric acid is a Pentanoic acid of bacterial origin, occasionally found in human biofluids. (PMID 9389332).	5-Phenyl Valeric acid; 5-Phenyl-pentanoate; 5-Phenyl-pentanoic acid; 5-Phenylpentanoate; 5-Phenylpentanoic acid; 5-Phenylvalerate; 5-Phenzylvaleric acid; Benzenepentanoate; Benzenepentanoic acid; Phenylpentanoate; Phenylpentanoic acid; Phenylvaleric acid  		None	None	None	5.81225	6.26125	6.6345	5.85075	6.03767	5.623	7.5645	7.78125	6.36675	5.10275	5.9695	7.232	5.75225	6.24675	7.41025	5.119	5.86075	7.04275	
177.0519001_MZ	C11H14O2	Un	1.0	None	None	None	None	Putative assignment. 5-Phenylvaleric acid is a Pentanoic acid of bacterial origin, occasionally found in human biofluids. (PMID 9389332).	5-Phenyl Valeric acid; 5-Phenyl-pentanoate; 5-Phenyl-pentanoic acid; 5-Phenylpentanoate; 5-Phenylpentanoic acid; 5-Phenylvalerate; 5-Phenzylvaleric acid; Benzenepentanoate; Benzenepentanoic acid; Phenylpentanoate; Phenylpentanoic acid; Phenylvaleric acid  		None	None	None	4.45425	4.598	3.9825	3.71575	5.0555	5.068	2.92025	4.33475	3.5865	3.87025	3.339	4.0815	3.26175	2.95625	3.40633	5.10925	4.513	3.34225	
177.0545736_MZ	C11H14O2	Un	1.0	None	None	None	None	Putative assignment. 5-Phenylvaleric acid is a Pentanoic acid of bacterial origin, occasionally found in human biofluids. (PMID 9389332).	5-Phenyl Valeric acid; 5-Phenyl-pentanoate; 5-Phenyl-pentanoic acid; 5-Phenylpentanoate; 5-Phenylpentanoic acid; 5-Phenylvalerate; 5-Phenzylvaleric acid; Benzenepentanoate; Benzenepentanoic acid; Phenylpentanoate; Phenylpentanoic acid; Phenylvaleric acid  		None	None	None	9.705	10.0437	9.98725	9.463	9.707	10.987	8.838	9.59625	8.674	8.483	8.3535	9.8745	10.0145	8.5435	8.6385	9.6365	9.65075	8.30975	
177.0875722_MZ	C11H14O2	Un	1.0	None	None	None	None	5-Phenylvaleric acid is a Pentanoic acid of bacterial origin, occasionally found in human biofluids. (PMID 9389332).	5-Phenyl Valeric acid; 5-Phenyl-pentanoate; 5-Phenyl-pentanoic acid; 5-Phenylpentanoate; 5-Phenylpentanoic acid; 5-Phenylvalerate; 5-Phenzylvaleric acid; Benzenepentanoate; Benzenepentanoic acid; Phenylpentanoate; Phenylpentanoic acid; Phenylvaleric acid  		None	None	None	4.90725	2.79	4.51275	4.55975	3.843	4.7	3.19625	3.08375	2.52775	3.41975	4.08275	2.717	3.52975	3.21	1.35167	4.3715	2.97467	3.13875	
177.1281699_MZ	C11H14O2	Un	1.0	None	None	None	None	Putative assignment. 5-Phenylvaleric acid is a Pentanoic acid of bacterial origin, occasionally found in human biofluids. (PMID 9389332).	5-Phenyl Valeric acid; 5-Phenyl-pentanoate; 5-Phenyl-pentanoic acid; 5-Phenylpentanoate; 5-Phenylpentanoic acid; 5-Phenylvalerate; 5-Phenzylvaleric acid; Benzenepentanoate; Benzenepentanoic acid; Phenylpentanoate; Phenylpentanoic acid; Phenylvaleric acid  		None	None	None	4.328	0.025	4.4715	2.451	0.918	3.318	3.8165	0.5195	1.856	0.063	0.228	4.8925	0.272	2.03	
177.1621800_MZ	C11H14O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Phenylvaleric acid is a Pentanoic acid of bacterial origin, occasionally found in human biofluids. (PMID 9389332).	5-Phenyl Valeric acid; 5-Phenyl-pentanoate; 5-Phenyl-pentanoic acid; 5-Phenylpentanoate; 5-Phenylpentanoic acid; 5-Phenylvalerate; 5-Phenzylvaleric acid; Benzenepentanoate; Benzenepentanoic acid; Phenylpentanoate; Phenylpentanoic acid; Phenylvaleric acid  		None	None	None	5.6	4.999	3.8835	6.4415	1.71	3.80067	2.403	5.094	6.642	6.61933	5.024	4.374	6.5585	5.685	5.9295	2.646	4.86233	
177.1634426_MZ	C11H14O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Phenylvaleric acid is a Pentanoic acid of bacterial origin, occasionally found in human biofluids. (PMID 9389332).	5-Phenyl Valeric acid; 5-Phenyl-pentanoate; 5-Phenyl-pentanoic acid; 5-Phenylpentanoate; 5-Phenylpentanoic acid; 5-Phenylvalerate; 5-Phenzylvaleric acid; Benzenepentanoate; Benzenepentanoic acid; Phenylpentanoate; Phenylpentanoic acid; Phenylvaleric acid  		None	None	None	7.44475	6.39225	6.72025	6.92775	6.89725	7.769	6.0015	6.3235	6.07375	7.076	6.55225	7.3145	6.54325	6.57275	6.26325	7.6855	6.95225	6.157	
178.0732910_MZ	C6H13NO5	Un	1.0	None	None	None	None	Glucosamine or Fructosamine	1-Amino-1-deoxy-D-fructose; D-Isoglucosamine		None	None	None	4.69967	3.47675	4.19425	3.47525	4.95225	2.459	4.09425	4.54875	5.274	3.886	3.91775	5.15925	4.86033	5.14675	5.302	5.96	5.05925	4.417	
178.0855659_MZ	C10H13NO2	Un	1.0	None	None	None	None	2(N)-Methyl-norsalsolinol or (R)-Salsolinol	(+)-(R)-Salsolinol; (+)-Salsolinol; (R)-(+)-Salsolinol; (R)-Salsolinol; 1-Methyl-6; 7-dihydroxy-1; 2; 3; 4-tetrahydroisoquinoline               		None	None	None	3.512	2.001	2.79867	4.059	3.6125	3.85025	3.40367	3.657	2.0365	4.5155	3.01467	3.539	2.7925	2.989	3.96425	2.43725	
178.0859684_MZ	C10H13NO2	Un	1.0	None	None	None	None	2(N)-Methyl-norsalsolinol or (R)-Salsolinol	(+)-(R)-Salsolinol; (+)-Salsolinol; (R)-(+)-Salsolinol; (R)-Salsolinol; 1-Methyl-6; 7-dihydroxy-1; 2; 3; 4-tetrahydroisoquinoline               		None	None	None	4.30875	5.0085	5.56467	4.47467	5.39925	2.992	5.824	5.257	5.11575	4.98	6.07633	4.8985	6.67675	4.44133	5.41367	5.231	5.34933	5.85275	
178.0862192_MZ	C10H13NO2	Un	1.0	None	None	None	None	2(N)-Methyl-norsalsolinol or (R)-Salsolinol	(+)-(R)-Salsolinol; (+)-Salsolinol; (R)-(+)-Salsolinol; (R)-Salsolinol; 1-Methyl-6; 7-dihydroxy-1; 2; 3; 4-tetrahydroisoquinoline               		None	None	None	5.451	3.59133	5.34833	4.4725	6.71233	6.483	4.799	5.62975	5.29075	5.272	5.2165	5.315	6.1145	4.61767	5.3075	5.53775	5.86633	5.0645	
178.0907294_MZ	C10H13NO2	Un	1.0	None	None	None	None	2(N)-Methyl-norsalsolinol or (R)-Salsolinol	(+)-(R)-Salsolinol; (+)-Salsolinol; (R)-(+)-Salsolinol; (R)-Salsolinol; 1-Methyl-6; 7-dihydroxy-1; 2; 3; 4-tetrahydroisoquinoline               		None	None	None	7.586	8.473	6.972	8.246	5.37333	7.716	7.9365	5.289	7.732	8.2105	8.6835	7.291	7.3435	6.154	8.718	4.93	6.831	8.4725	
179.0717637_MZ	C6H12O6	Un	1.0	None	None	None	None	D-Glucose or D-Galactose or D-Mannose or Myoinositol or 3-Deoxyarabinohexonic acid or Beta-D-Glucose or D-Fructose or Allose or L-Sorbose or Alpha-D-Glucose or Beta-D-Galactose	Roferose ST; (+)-Glucose; Anhydrous dextrose; Cerelose; Cerelose 2001; Clearsweet 95; Clintose L; Corn sugar; CPC hydrate; D(+)-Glucose; Dextropur; Dextrose; Dextrosol; Glucodin; Glucolin; Glucose; Goldsugar; Grape sugar; Meritose; Staleydex 111; Staleydex 95M; Tabfine 097(HS); Vadex      		None	None	None	4.736	4.37733	6.62533	4.7865	3.59167	3.835	5.07633	4.2305	2.4235	4.076	3.63925	2.40975	3.245	2.97233	7.137	2.7555	1.708	2.86025	
179.1071324_MZ	C6H12O6	Un	1.0	None	None	None	None	Putative assignment. D-Glucose or D-Galactose or D-Mannose or Myoinositol or 3-Deoxyarabinohexonic acid or Beta-D-Glucose or D-Fructose or Allose or L-Sorbose or Alpha-D-Glucose or Beta-D-Galactose	Roferose ST; (+)-Glucose; Anhydrous dextrose; Cerelose; Cerelose 2001; Clearsweet 95; Clintose L; Corn sugar; CPC hydrate; D(+)-Glucose; Dextropur; Dextrose; Dextrosol; Glucodin; Glucolin; Glucose; Goldsugar; Grape sugar; Meritose; Staleydex 111; Staleydex 95M; Tabfine 097(HS); Vadex      		None	None	None	7.30567	6.91767	5.11125	7.143	4.87525	9.249	5.4745	6.1615	5.34275	6.12967	6.5015	6.4775	5.4325	5.6765	7.15067	6.38333	6.06625	6.67767	
179.1420826_MZ	C6H12O6_circa	Un	1.0	None	None	None	None	Provisional assignment. D-Glucose or D-Galactose or D-Mannose or Myoinositol or 3-Deoxyarabinohexonic acid or Beta-D-Glucose or D-Fructose or Allose or L-Sorbose or Alpha-D-Glucose or Beta-D-Galactose	Roferose ST; (+)-Glucose; Anhydrous dextrose; Cerelose; Cerelose 2001; Clearsweet 95; Clintose L; Corn sugar; CPC hydrate; D(+)-Glucose; Dextropur; Dextrose; Dextrosol; Glucodin; Glucolin; Glucose; Goldsugar; Grape sugar; Meritose; Staleydex 111; Staleydex 95M; Tabfine 097(HS); Vadex      		None	None	None	3.04775	3.45467	4.30467	3.20633	3.42125	3.833	3.062	4.26533	4.12567	3.06333	5.582	1.96633	4.674	1.618	3.97433	5.40325	2.39975	
180.0664694_MZ	C9H11NO3	Un	1.0	None	None	None	None	L-Tyrosine or 4-Hydroxy-4-(3-pyridyl)-butanoic acid or L-Threo-3-Phenylserine or Beta-Tyrosine or o-Tyrosine	(-)-a-Amino-p-hydroxyhydrocinnamate; (-)-a-Amino-p-hydroxyhydrocinnamic acid; (-)-alpha-Amino-p-hydroxyhydrocinnamate; (-)-alpha-Amino-p-hydroxyhydrocinnamic acid; (S)-(-)-Tyrosine; (S)-2-Amino-3-(p-hydroxyphenyl)propionate; (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid; (S)-3-(p-Hydroxyphenyl)alanine; (S)-a-amino-4-hydroxy-Benzenepropanoate; (S)-a-amino-4-hydroxy-Benzenepropanoic acid; (S)-a-Amino-4-hydroxybenzenepropanoate; (S)-a-Amino-4-hydroxybenzenepropanoic acid; (S)-alpha-amino-4-hydroxy-Benzenepropanoate; (S)-alpha-amino-4-hydroxy-Benzenepropanoic acid; (S)-alpha-Amino-4-hydroxybenzenepropanoate; (S)-alpha-Amino-4-hydroxybenzenepropanoic acid; (S)-Tyrosine; 2-Amino-3-(4-hydroxyphen yl)-2-amino-3-(4-hydroxyphenyl)-Propanoate; 2-Amino-3-(4-hydroxyphen yl)-2-amino-3-(4-hydroxyphenyl)-Propanoic acid; 3-(4-Hydroxyphenyl)-L-alanine; 4-Hydroxy-L-Phenylalanine; Benzenepropanoate; Benzenepropanoic acid; L-p-Tyrosine; L-Tyrosine; p-Tyrosine; Tyr; Tyrosine  		None	None	None	9.12425	8.65175	9.95825	8.8675	8.464	9.62	9.43775	10.0165	7.96225	8.08375	9.29175	9.824	8.381	8.7445	9.402	9.4715	9.49075	9.38975	
180.0665298_MZ	C9H11NO3	Un	1.0	None	None	None	None	L-Tyrosine or 4-Hydroxy-4-(3-pyridyl)-butanoic acid or L-Threo-3-Phenylserine or Beta-Tyrosine or o-Tyrosine	(-)-a-Amino-p-hydroxyhydrocinnamate; (-)-a-Amino-p-hydroxyhydrocinnamic acid; (-)-alpha-Amino-p-hydroxyhydrocinnamate; (-)-alpha-Amino-p-hydroxyhydrocinnamic acid; (S)-(-)-Tyrosine; (S)-2-Amino-3-(p-hydroxyphenyl)propionate; (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid; (S)-3-(p-Hydroxyphenyl)alanine; (S)-a-amino-4-hydroxy-Benzenepropanoate; (S)-a-amino-4-hydroxy-Benzenepropanoic acid; (S)-a-Amino-4-hydroxybenzenepropanoate; (S)-a-Amino-4-hydroxybenzenepropanoic acid; (S)-alpha-amino-4-hydroxy-Benzenepropanoate; (S)-alpha-amino-4-hydroxy-Benzenepropanoic acid; (S)-alpha-Amino-4-hydroxybenzenepropanoate; (S)-alpha-Amino-4-hydroxybenzenepropanoic acid; (S)-Tyrosine; 2-Amino-3-(4-hydroxyphen yl)-2-amino-3-(4-hydroxyphenyl)-Propanoate; 2-Amino-3-(4-hydroxyphen yl)-2-amino-3-(4-hydroxyphenyl)-Propanoic acid; 3-(4-Hydroxyphenyl)-L-alanine; 4-Hydroxy-L-Phenylalanine; Benzenepropanoate; Benzenepropanoic acid; L-p-Tyrosine; L-Tyrosine; p-Tyrosine; Tyr; Tyrosine  		None	None	None	4.337	4.1735	3.1085	5.823	5.77	2.71233	5.14233	3.407	3.7005	2.131	5.592	5.21067	2.379	2.5735	6.37175	5.267	
180.0667750_MZ	C9H11NO3	Un	1.0	None	None	None	None	L-Tyrosine or 4-Hydroxy-4-(3-pyridyl)-butanoic acid or L-Threo-3-Phenylserine or Beta-Tyrosine or o-Tyrosine	(-)-a-Amino-p-hydroxyhydrocinnamate; (-)-a-Amino-p-hydroxyhydrocinnamic acid; (-)-alpha-Amino-p-hydroxyhydrocinnamate; (-)-alpha-Amino-p-hydroxyhydrocinnamic acid; (S)-(-)-Tyrosine; (S)-2-Amino-3-(p-hydroxyphenyl)propionate; (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid; (S)-3-(p-Hydroxyphenyl)alanine; (S)-a-amino-4-hydroxy-Benzenepropanoate; (S)-a-amino-4-hydroxy-Benzenepropanoic acid; (S)-a-Amino-4-hydroxybenzenepropanoate; (S)-a-Amino-4-hydroxybenzenepropanoic acid; (S)-alpha-amino-4-hydroxy-Benzenepropanoate; (S)-alpha-amino-4-hydroxy-Benzenepropanoic acid; (S)-alpha-Amino-4-hydroxybenzenepropanoate; (S)-alpha-Amino-4-hydroxybenzenepropanoic acid; (S)-Tyrosine; 2-Amino-3-(4-hydroxyphen yl)-2-amino-3-(4-hydroxyphenyl)-Propanoate; 2-Amino-3-(4-hydroxyphen yl)-2-amino-3-(4-hydroxyphenyl)-Propanoic acid; 3-(4-Hydroxyphenyl)-L-alanine; 4-Hydroxy-L-Phenylalanine; Benzenepropanoate; Benzenepropanoic acid; L-p-Tyrosine; L-Tyrosine; p-Tyrosine; Tyr; Tyrosine  		None	None	None	3.0625	4.032	2.592	1.659	5.695	5.365	5.48	3.094	2.959	4.62875	3.86575	5.40625	6.3255	
180.1019243_MZ	C7H15NO3	Un	1.0	None	None	None	None	Carnitine is not an essential amino acid; it can be synthesized in the body. However, it is so important in providing energy to muscles including the heart-that some researchers are now recommending carnitine supplements in the diet, particularly for people who do not consume much red meat, the main food source for carnitine. Carnitine has been described as a vitamin, an amino acid, or a metabimin, i.e., an essential metabolite. Like the B vitamins, carnitine contains nitrogen and is very soluble in water, and to some researchers carnitine is a vitamin (Liebovitz 1984). It was found that an animal (yellow mealworm) could not grow without carnitine in its diet. However, as it turned out, almost all other animals, including humans, do make their own carnitine; thus, it is no longer considered a vitamin. Nevertheless, in certain circumstances-such as deficiencies of methionine, lysine or vitamin C or kidney dialysis--carnitine shortages develop. Under these conditions, carnitine must be absorbed from food, and for this reason it is sometimes referred to as a "metabimin" or a conditionally essential metabolite. Like the other amino acids used or manufactured by the body, carnitine is an amine. But like choline, which is sometimes considered to be a B vitamin, carnitine is also an alcohol (specifically, a trimethylated carboxy-alcohol). Thus, carnitine is an unusual amino acid and has different functions than most other amino acids, which are most usually employed by the body in the construction of protein. Carnitine is an essential factor in fatty acid metabolism in mammals. It's most important known metabolic function is to transport fat into the mitochondria of muscle cells, including those in the heart, for oxidation. This is how the heart gets most of its energy. In humans, about 25% of carnitine is synthesized in the liver, kidney and brain from the amino acids lysine and methionine. Most of the carnitine in the body comes from dietary sources such as red meat and dairy products. Inborn errors of carnitine metabolism can lead to brain deterioration like that of Reye's syndrome, gradually worsening muscle weakness, Duchenne-like muscular dystrophy and extreme muscle weakness with fat accumulation in muscles. Borurn et al. (1979) describe carnitine as an essential nutrient for pre-term babies, certain types (non-ketotic) of hypoglycemics, kidney dialysis patients, cirrhosis, and in kwashiorkor, type IV hyperlipidemia, heart muscle disease (cardiomyopathy), and propionic or organic aciduria (acid urine resulting from genetic or other anomalies). In all these conditions and the inborn errors of carnitine metabolism, carnitine is essential to life and carnitine supplements are valuable. carnitine therapy may also be useful in a wide variety of clinical conditions. carnitine supplementation has improved some patients who have angina secondary to coronary artery disease. It may be worth a trial in any form of hyperlipidemia or muscle weakness. carnitine supplements may be useful in many forms of toxic or metabolic liver disease and in cases of heart muscle disease. Hearts undergoing severe arrhythmia quickly deplete their stores of carnitine. Athletes, particularly in Europe, have used carnitine supplements for improved endurance. carnitine may improve muscle building by improving fat utilization and may even be useful in treating obesity. carnitine joins a long list of nutrients which may be of value in treating pregnant women, hypothyroid individuals, and male infertility due to low motility of sperm. Even the Physician's Desk Reference gives indication for carnitine supplements as "improving the tolerance of ischemic heart disease, myocardial insufficiencies, and type IV hyperlipoproteinemia. carnitine deficiency is noted in abnormal liver function, renal dialysis patients, and severe to moderate muscular weakness with associated anorexia." (http://www.dcnutrition.com).	(-)-(R)-3-Hydroxy-4-(trimethylammonio)butyrate; (-)-carnitine; (R)-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide; (R)-carnitine; (S)-carnitine; 1-Carnitine; 3-Carboxy-2-hydroxy-N; N; N-trimethyl-1-propanaminium; 3-Hydroxy-4-trimethylammoniobutanoate; 3-Hydroxy-4-trimethylammoniobutanoic acid; Bicarnesine; Carniking; Carniking 50; Carnilean; Carnipass; Carnipass 20; Carnitene; Carnitine; Carnitor; D-Carnitine; delta-Carnitine; DL-carnitine; gamma-Trimethyl-ammonium-beta-hydroxybutirate; gamma-Trimethyl-beta-hydroxybutyrobetaine; gamma-Trimethyl-hydroxybutyrobetaine; Karnitin; L-(-)-Carnitine; L-Carnitine; L-gamma-Trimethyl-beta-hydroxybutyrobetaine; Levocarnitina; Levocarnitine; Levocarnitinum; R-(-)-3-Hydroxy-4-trimethylaminobutyrate; Vitamin BT 		None	None	None	4.22733	7.1215	3.4	5.147	6.80033	7.537	2.885	4.41525	4.862	4.3155	3.2945	6.259	6.99175	2.615	3.504	7.26275	5.228	2.807	
180.1021257_MZ	C7H15NO3	Un	1.0	None	None	None	None	Carnitine is not an essential amino acid; it can be synthesized in the body. However, it is so important in providing energy to muscles including the heart-that some researchers are now recommending carnitine supplements in the diet, particularly for people who do not consume much red meat, the main food source for carnitine. Carnitine has been described as a vitamin, an amino acid, or a metabimin, i.e., an essential metabolite. Like the B vitamins, carnitine contains nitrogen and is very soluble in water, and to some researchers carnitine is a vitamin (Liebovitz 1984). It was found that an animal (yellow mealworm) could not grow without carnitine in its diet. However, as it turned out, almost all other animals, including humans, do make their own carnitine; thus, it is no longer considered a vitamin. Nevertheless, in certain circumstances-such as deficiencies of methionine, lysine or vitamin C or kidney dialysis--carnitine shortages develop. Under these conditions, carnitine must be absorbed from food, and for this reason it is sometimes referred to as a "metabimin" or a conditionally essential metabolite. Like the other amino acids used or manufactured by the body, carnitine is an amine. But like choline, which is sometimes considered to be a B vitamin, carnitine is also an alcohol (specifically, a trimethylated carboxy-alcohol). Thus, carnitine is an unusual amino acid and has different functions than most other amino acids, which are most usually employed by the body in the construction of protein. Carnitine is an essential factor in fatty acid metabolism in mammals. It's most important known metabolic function is to transport fat into the mitochondria of muscle cells, including those in the heart, for oxidation. This is how the heart gets most of its energy. In humans, about 25% of carnitine is synthesized in the liver, kidney and brain from the amino acids lysine and methionine. Most of the carnitine in the body comes from dietary sources such as red meat and dairy products. Inborn errors of carnitine metabolism can lead to brain deterioration like that of Reye's syndrome, gradually worsening muscle weakness, Duchenne-like muscular dystrophy and extreme muscle weakness with fat accumulation in muscles. Borurn et al. (1979) describe carnitine as an essential nutrient for pre-term babies, certain types (non-ketotic) of hypoglycemics, kidney dialysis patients, cirrhosis, and in kwashiorkor, type IV hyperlipidemia, heart muscle disease (cardiomyopathy), and propionic or organic aciduria (acid urine resulting from genetic or other anomalies). In all these conditions and the inborn errors of carnitine metabolism, carnitine is essential to life and carnitine supplements are valuable. carnitine therapy may also be useful in a wide variety of clinical conditions. carnitine supplementation has improved some patients who have angina secondary to coronary artery disease. It may be worth a trial in any form of hyperlipidemia or muscle weakness. carnitine supplements may be useful in many forms of toxic or metabolic liver disease and in cases of heart muscle disease. Hearts undergoing severe arrhythmia quickly deplete their stores of carnitine. Athletes, particularly in Europe, have used carnitine supplements for improved endurance. carnitine may improve muscle building by improving fat utilization and may even be useful in treating obesity. carnitine joins a long list of nutrients which may be of value in treating pregnant women, hypothyroid individuals, and male infertility due to low motility of sperm. Even the Physician's Desk Reference gives indication for carnitine supplements as "improving the tolerance of ischemic heart disease, myocardial insufficiencies, and type IV hyperlipoproteinemia. carnitine deficiency is noted in abnormal liver function, renal dialysis patients, and severe to moderate muscular weakness with associated anorexia." (http://www.dcnutrition.com).	(-)-(R)-3-Hydroxy-4-(trimethylammonio)butyrate; (-)-carnitine; (R)-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide; (R)-carnitine; (S)-carnitine; 1-Carnitine; 3-Carboxy-2-hydroxy-N; N; N-trimethyl-1-propanaminium; 3-Hydroxy-4-trimethylammoniobutanoate; 3-Hydroxy-4-trimethylammoniobutanoic acid; Bicarnesine; Carniking; Carniking 50; Carnilean; Carnipass; Carnipass 20; Carnitene; Carnitine; Carnitor; D-Carnitine; delta-Carnitine; DL-carnitine; gamma-Trimethyl-ammonium-beta-hydroxybutirate; gamma-Trimethyl-beta-hydroxybutyrobetaine; gamma-Trimethyl-hydroxybutyrobetaine; Karnitin; L-(-)-Carnitine; L-Carnitine; L-gamma-Trimethyl-beta-hydroxybutyrobetaine; Levocarnitina; Levocarnitine; Levocarnitinum; R-(-)-3-Hydroxy-4-trimethylaminobutyrate; Vitamin BT 		None	None	None	8.17275	9.2915	7.815	8.54225	9.90425	8.105	7.5665	7.561	8.38825	8.12575	8.06375	9.39625	8.71975	8.7775	7.9925	9.90275	9.4945	8.2675	
180.1026721_MZ	C7H15NO3	Un	1.0	None	None	None	None	Carnitine is not an essential amino acid; it can be synthesized in the body. However, it is so important in providing energy to muscles including the heart-that some researchers are now recommending carnitine supplements in the diet, particularly for people who do not consume much red meat, the main food source for carnitine. Carnitine has been described as a vitamin, an amino acid, or a metabimin, i.e., an essential metabolite. Like the B vitamins, carnitine contains nitrogen and is very soluble in water, and to some researchers carnitine is a vitamin (Liebovitz 1984). It was found that an animal (yellow mealworm) could not grow without carnitine in its diet. However, as it turned out, almost all other animals, including humans, do make their own carnitine; thus, it is no longer considered a vitamin. Nevertheless, in certain circumstances-such as deficiencies of methionine, lysine or vitamin C or kidney dialysis--carnitine shortages develop. Under these conditions, carnitine must be absorbed from food, and for this reason it is sometimes referred to as a "metabimin" or a conditionally essential metabolite. Like the other amino acids used or manufactured by the body, carnitine is an amine. But like choline, which is sometimes considered to be a B vitamin, carnitine is also an alcohol (specifically, a trimethylated carboxy-alcohol). Thus, carnitine is an unusual amino acid and has different functions than most other amino acids, which are most usually employed by the body in the construction of protein. Carnitine is an essential factor in fatty acid metabolism in mammals. It's most important known metabolic function is to transport fat into the mitochondria of muscle cells, including those in the heart, for oxidation. This is how the heart gets most of its energy. In humans, about 25% of carnitine is synthesized in the liver, kidney and brain from the amino acids lysine and methionine. Most of the carnitine in the body comes from dietary sources such as red meat and dairy products. Inborn errors of carnitine metabolism can lead to brain deterioration like that of Reye's syndrome, gradually worsening muscle weakness, Duchenne-like muscular dystrophy and extreme muscle weakness with fat accumulation in muscles. Borurn et al. (1979) describe carnitine as an essential nutrient for pre-term babies, certain types (non-ketotic) of hypoglycemics, kidney dialysis patients, cirrhosis, and in kwashiorkor, type IV hyperlipidemia, heart muscle disease (cardiomyopathy), and propionic or organic aciduria (acid urine resulting from genetic or other anomalies). In all these conditions and the inborn errors of carnitine metabolism, carnitine is essential to life and carnitine supplements are valuable. carnitine therapy may also be useful in a wide variety of clinical conditions. carnitine supplementation has improved some patients who have angina secondary to coronary artery disease. It may be worth a trial in any form of hyperlipidemia or muscle weakness. carnitine supplements may be useful in many forms of toxic or metabolic liver disease and in cases of heart muscle disease. Hearts undergoing severe arrhythmia quickly deplete their stores of carnitine. Athletes, particularly in Europe, have used carnitine supplements for improved endurance. carnitine may improve muscle building by improving fat utilization and may even be useful in treating obesity. carnitine joins a long list of nutrients which may be of value in treating pregnant women, hypothyroid individuals, and male infertility due to low motility of sperm. Even the Physician's Desk Reference gives indication for carnitine supplements as "improving the tolerance of ischemic heart disease, myocardial insufficiencies, and type IV hyperlipoproteinemia. carnitine deficiency is noted in abnormal liver function, renal dialysis patients, and severe to moderate muscular weakness with associated anorexia." (http://www.dcnutrition.com).	(-)-(R)-3-Hydroxy-4-(trimethylammonio)butyrate; (-)-carnitine; (R)-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide; (R)-carnitine; (S)-carnitine; 1-Carnitine; 3-Carboxy-2-hydroxy-N; N; N-trimethyl-1-propanaminium; 3-Hydroxy-4-trimethylammoniobutanoate; 3-Hydroxy-4-trimethylammoniobutanoic acid; Bicarnesine; Carniking; Carniking 50; Carnilean; Carnipass; Carnipass 20; Carnitene; Carnitine; Carnitor; D-Carnitine; delta-Carnitine; DL-carnitine; gamma-Trimethyl-ammonium-beta-hydroxybutirate; gamma-Trimethyl-beta-hydroxybutyrobetaine; gamma-Trimethyl-hydroxybutyrobetaine; Karnitin; L-(-)-Carnitine; L-Carnitine; L-gamma-Trimethyl-beta-hydroxybutyrobetaine; Levocarnitina; Levocarnitine; Levocarnitinum; R-(-)-3-Hydroxy-4-trimethylaminobutyrate; Vitamin BT 		None	None	None	7.9005	7.94775	7.30825	7.97625	8.47775	7.034	7.18725	7.3135	7.31925	7.91625	7.441	8.27875	8.0195	7.92825	7.56175	8.898	8.20725	7.7255	
180.1029151_MZ	C7H15NO3	Un	1.0	None	None	None	None	Carnitine is not an essential amino acid; it can be synthesized in the body. However, it is so important in providing energy to muscles including the heart-that some researchers are now recommending carnitine supplements in the diet, particularly for people who do not consume much red meat, the main food source for carnitine. Carnitine has been described as a vitamin, an amino acid, or a metabimin, i.e., an essential metabolite. Like the B vitamins, carnitine contains nitrogen and is very soluble in water, and to some researchers carnitine is a vitamin (Liebovitz 1984). It was found that an animal (yellow mealworm) could not grow without carnitine in its diet. However, as it turned out, almost all other animals, including humans, do make their own carnitine; thus, it is no longer considered a vitamin. Nevertheless, in certain circumstances-such as deficiencies of methionine, lysine or vitamin C or kidney dialysis--carnitine shortages develop. Under these conditions, carnitine must be absorbed from food, and for this reason it is sometimes referred to as a "metabimin" or a conditionally essential metabolite. Like the other amino acids used or manufactured by the body, carnitine is an amine. But like choline, which is sometimes considered to be a B vitamin, carnitine is also an alcohol (specifically, a trimethylated carboxy-alcohol). Thus, carnitine is an unusual amino acid and has different functions than most other amino acids, which are most usually employed by the body in the construction of protein. Carnitine is an essential factor in fatty acid metabolism in mammals. It's most important known metabolic function is to transport fat into the mitochondria of muscle cells, including those in the heart, for oxidation. This is how the heart gets most of its energy. In humans, about 25% of carnitine is synthesized in the liver, kidney and brain from the amino acids lysine and methionine. Most of the carnitine in the body comes from dietary sources such as red meat and dairy products. Inborn errors of carnitine metabolism can lead to brain deterioration like that of Reye's syndrome, gradually worsening muscle weakness, Duchenne-like muscular dystrophy and extreme muscle weakness with fat accumulation in muscles. Borurn et al. (1979) describe carnitine as an essential nutrient for pre-term babies, certain types (non-ketotic) of hypoglycemics, kidney dialysis patients, cirrhosis, and in kwashiorkor, type IV hyperlipidemia, heart muscle disease (cardiomyopathy), and propionic or organic aciduria (acid urine resulting from genetic or other anomalies). In all these conditions and the inborn errors of carnitine metabolism, carnitine is essential to life and carnitine supplements are valuable. carnitine therapy may also be useful in a wide variety of clinical conditions. carnitine supplementation has improved some patients who have angina secondary to coronary artery disease. It may be worth a trial in any form of hyperlipidemia or muscle weakness. carnitine supplements may be useful in many forms of toxic or metabolic liver disease and in cases of heart muscle disease. Hearts undergoing severe arrhythmia quickly deplete their stores of carnitine. Athletes, particularly in Europe, have used carnitine supplements for improved endurance. carnitine may improve muscle building by improving fat utilization and may even be useful in treating obesity. carnitine joins a long list of nutrients which may be of value in treating pregnant women, hypothyroid individuals, and male infertility due to low motility of sperm. Even the Physician's Desk Reference gives indication for carnitine supplements as "improving the tolerance of ischemic heart disease, myocardial insufficiencies, and type IV hyperlipoproteinemia. carnitine deficiency is noted in abnormal liver function, renal dialysis patients, and severe to moderate muscular weakness with associated anorexia." (http://www.dcnutrition.com).	(-)-(R)-3-Hydroxy-4-(trimethylammonio)butyrate; (-)-carnitine; (R)-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide; (R)-carnitine; (S)-carnitine; 1-Carnitine; 3-Carboxy-2-hydroxy-N; N; N-trimethyl-1-propanaminium; 3-Hydroxy-4-trimethylammoniobutanoate; 3-Hydroxy-4-trimethylammoniobutanoic acid; Bicarnesine; Carniking; Carniking 50; Carnilean; Carnipass; Carnipass 20; Carnitene; Carnitine; Carnitor; D-Carnitine; delta-Carnitine; DL-carnitine; gamma-Trimethyl-ammonium-beta-hydroxybutirate; gamma-Trimethyl-beta-hydroxybutyrobetaine; gamma-Trimethyl-hydroxybutyrobetaine; Karnitin; L-(-)-Carnitine; L-Carnitine; L-gamma-Trimethyl-beta-hydroxybutyrobetaine; Levocarnitina; Levocarnitine; Levocarnitinum; R-(-)-3-Hydroxy-4-trimethylaminobutyrate; Vitamin BT 		None	None	None	8.24625	9.54225	6.3165	7.96125	9.8095	8.808	7.3455	7.59525	8.49675	8.46375	8.06975	9.3125	8.699	8.76225	8.05225	8.65825	8.22875	8.35	
181.0497880_MZ	C9H10O4	Un	1.0	None	None	None	None	Homovanillic acid or Isohomovanillic acid or 3,4-Dihydroxyhydrocinnamic acid or Hydroxyphenyllactic acid or 3-(3-hydroxyphenyl)-3-hydroxypropanoic acid or 3-Methoxy-4-hydroxyphenylglycolaldehyde	(4-Hydroxy-3-methoxyphenyl)acetate; (4-Hydroxy-3-methoxyphenyl)acetic acid; 3-Methoxy-4-hydroxy-phenylacetic acid; 3-Methoxy-4-hydroxyphenylacetate; 3-Methoxy-4-hydroxyphenylacetic acid; 4-hydroxy 3-methoxyphenylacetic acid; 4-Hydroxy-3-methoxybenzeneacetate; 4-Hydroxy-3-methoxybenzeneacetic acid; 4-Hydroxy-3-methoxyphenylacetic acid; Homovanilate; Homovanilic acid; Homovanillate; Homovanillinic acid; Vanilacetate; Vanilacetic acid          		None	None	None	4.00233	1.894	7.554	6.116	5.07433	4.22	2.624	3.958	5.043	3.142	5.5105	
181.0507245_MZ	C9H10O4	Un	1.0	None	None	None	None	Homovanillic acid or Isohomovanillic acid or 3,4-Dihydroxyhydrocinnamic acid or Hydroxyphenyllactic acid or 3-(3-hydroxyphenyl)-3-hydroxypropanoic acid or 3-Methoxy-4-hydroxyphenylglycolaldehyde	(4-Hydroxy-3-methoxyphenyl)acetate; (4-Hydroxy-3-methoxyphenyl)acetic acid; 3-Methoxy-4-hydroxy-phenylacetic acid; 3-Methoxy-4-hydroxyphenylacetate; 3-Methoxy-4-hydroxyphenylacetic acid; 4-hydroxy 3-methoxyphenylacetic acid; 4-Hydroxy-3-methoxybenzeneacetate; 4-Hydroxy-3-methoxybenzeneacetic acid; 4-Hydroxy-3-methoxyphenylacetic acid; Homovanilate; Homovanilic acid; Homovanillate; Homovanillinic acid; Vanilacetate; Vanilacetic acid          		None	None	None	3.6775	2.38333	3.97075	4.3635	3.49967	2.794	6.565	3.35825	2.81867	3.14425	3.23767	3.36867	4.27633	3.231	4.8665	4.967	3.46167	2.78133	
181.0869291_MZ	C6H14O6	Un	1.0	None	None	None	None	Galactitol or Sorbitol or Mannitol or L-Iditol	(-)-Sorbitol; D-Glucitol; D-Sorbitol; D-Sorbol; Diakarmon; Esasorb; Foodol D 70; Glucarine; Glucitol; Karion; Karion instant; Kyowa Powder 50M; L-Gulitol; Multitol; Neosorb; Neosorb 20/60DC; Neosorb 70/02; Neosorb 70/70; Neosorb P 20/60; Neosorb P 60; Neosorb P 60W; Nivitin; Resulax; Sionit; Sionit K; Sionite; Sionon; Siosan; Sorbex M; Sorbex R; Sorbex Rp; Sorbex S; Sorbex X; Sorbilande; Sorbilax		None	None	None	5.5	4.6265	0.629	5.071	3.063	4.947	4.36	6.5965	5.4285	3.915	6.759	4.6695	3.2405	5.6465	7.648	2.8405	4.445	6.269	
181.1195693_MZ	C6H14O6	Un	1.0	None	None	None	None	Putative assignment. Galactitol or Sorbitol or Mannitol or L-Iditol	(-)-Sorbitol; D-Glucitol; D-Sorbitol; D-Sorbol; Diakarmon; Esasorb; Foodol D 70; Glucarine; Glucitol; Karion; Karion instant; Kyowa Powder 50M; L-Gulitol; Multitol; Neosorb; Neosorb 20/60DC; Neosorb 70/02; Neosorb 70/70; Neosorb P 20/60; Neosorb P 60; Neosorb P 60W; Nivitin; Resulax; Sionit; Sionit K; Sionite; Sionon; Siosan; Sorbex M; Sorbex R; Sorbex Rp; Sorbex S; Sorbex X; Sorbilande; Sorbilax		None	None	None	2.805	3.44533	3.29	4.80225	2.76	2.706	4.02375	3.0185	3.04825	3.194	5.0045	2.56075	2.16567	4.025	4.11875	2.711	3.4975	3.6595	
181.1213769_MZ	C6H14O6	Un	1.0	None	None	None	None	Putative assignment. Galactitol or Sorbitol or Mannitol or L-Iditol	(-)-Sorbitol; D-Glucitol; D-Sorbitol; D-Sorbol; Diakarmon; Esasorb; Foodol D 70; Glucarine; Glucitol; Karion; Karion instant; Kyowa Powder 50M; L-Gulitol; Multitol; Neosorb; Neosorb 20/60DC; Neosorb 70/02; Neosorb 70/70; Neosorb P 20/60; Neosorb P 60; Neosorb P 60W; Nivitin; Resulax; Sionit; Sionit K; Sionite; Sionon; Siosan; Sorbex M; Sorbex R; Sorbex Rp; Sorbex S; Sorbex X; Sorbilande; Sorbilax		None	None	None	3.782	7.2975	2.507	1.3555	1.78233	2.903	2.84025	4.41967	3.036	2.37475	1.25	1.382	2.58125	3.20175	2.951	0.432333	5.66233	
181.1338108_MZ	C6H14O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Galactitol or Sorbitol or Mannitol or L-Iditol	(-)-Sorbitol; D-Glucitol; D-Sorbitol; D-Sorbol; Diakarmon; Esasorb; Foodol D 70; Glucarine; Glucitol; Karion; Karion instant; Kyowa Powder 50M; L-Gulitol; Multitol; Neosorb; Neosorb 20/60DC; Neosorb 70/02; Neosorb 70/70; Neosorb P 20/60; Neosorb P 60; Neosorb P 60W; Nivitin; Resulax; Sionit; Sionit K; Sionite; Sionon; Siosan; Sorbex M; Sorbex R; Sorbex Rp; Sorbex S; Sorbex X; Sorbilande; Sorbilax		None	None	None	4.68433	3.94867	3.7245	3.951	5.013	6.124	4.54	0.4225	0.14	4.94	6.7545	0.717	0.001	4.20167	0.002	
182.0302081_MZ	C8H9NO4	Un	1.0	None	None	None	None	4-Pyridoxic acid is the catabolic product of vitamin B6 (also known as pyridoxine, pyridoxal and pyradoxamine) which is excreted in the urine. Urinary levels of 4-pyridoxic acid are lower in females than in males and will be reduced in persons with riboflavin deficiency. 4-Pyridoxic acid is formed by the action of aldehyde oxidase I (an endogenous enzyme) and by microbial enzymes (pyridoxal 4-dehydrogenase), an NAD-dependent aldehyde dehydrogenase. 4-pyridoxic acid can be further broken down by the gut microflora via 4-pyridoxic acid dehydrogenase. This enzyme catalyzes the four electron oxidation of 4-pyridoxic acid to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate, using nicotinamide adenine dinucleotide as a cofactor.	2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinate; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure; 4-Pyridoxate; 4-Pyridoxinate; 4-Pyridoxinecarboxylate; 4-Pyridoxinecarboxylic acid; 4-Pyridoxinic acid; 4-Pyridoxinsaeure; 4-Pyridoxylate; 4-Pyridoxylic acid   		None	None	None	5.61525	4.531	5.29067	5.56933	5.12975	6.0	4.93825	5.689	4.5335	5.22967	5.679	5.54233	6.4	4.8815	5.22275	4.6555	2.69267	4.4585	
182.0457518_MZ	C8H9NO4	Un	1.0	None	None	None	None	4-Pyridoxic acid is the catabolic product of vitamin B6 (also known as pyridoxine, pyridoxal and pyradoxamine) which is excreted in the urine. Urinary levels of 4-pyridoxic acid are lower in females than in males and will be reduced in persons with riboflavin deficiency. 4-Pyridoxic acid is formed by the action of aldehyde oxidase I (an endogenous enzyme) and by microbial enzymes (pyridoxal 4-dehydrogenase), an NAD-dependent aldehyde dehydrogenase. 4-pyridoxic acid can be further broken down by the gut microflora via 4-pyridoxic acid dehydrogenase. This enzyme catalyzes the four electron oxidation of 4-pyridoxic acid to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate, using nicotinamide adenine dinucleotide as a cofactor.	2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinate; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure; 4-Pyridoxate; 4-Pyridoxinate; 4-Pyridoxinecarboxylate; 4-Pyridoxinecarboxylic acid; 4-Pyridoxinic acid; 4-Pyridoxinsaeure; 4-Pyridoxylate; 4-Pyridoxylic acid   		None	None	None	6.195	5.577	6.72633	5.59575	5.25375	6.76	5.67825	6.31375	5.329	4.7265	6.149	6.4205	4.7245	4.80875	6.53875	4.7985	4.351	5.8015	
182.0788114_MZ	C8H9NO4	Un	1.0	None	None	None	None	Putative assignment. 4-Pyridoxic acid is the catabolic product of vitamin B6 (also known as pyridoxine, pyridoxal and pyradoxamine) which is excreted in the urine. Urinary levels of 4-pyridoxic acid are lower in females than in males and will be reduced in persons with riboflavin deficiency. 4-Pyridoxic acid is formed by the action of aldehyde oxidase I (an endogenous enzyme) and by microbial enzymes (pyridoxal 4-dehydrogenase), an NAD-dependent aldehyde dehydrogenase. 4-pyridoxic acid can be further broken down by the gut microflora via 4-pyridoxic acid dehydrogenase. This enzyme catalyzes the four electron oxidation of 4-pyridoxic acid to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate, using nicotinamide adenine dinucleotide as a cofactor.	2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinate; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure; 4-Pyridoxate; 4-Pyridoxinate; 4-Pyridoxinecarboxylate; 4-Pyridoxinecarboxylic acid; 4-Pyridoxinic acid; 4-Pyridoxinsaeure; 4-Pyridoxylate; 4-Pyridoxylic acid   		None	None	None	6.356	6.487	6.02825	5.793	5.94575	4.933	5.885	6.14275	5.005	5.52725	5.5105	6.418	5.767	6.369	6.63325	4.691	6.17075	6.633	
182.0798572_MZ	C8H9NO4	Un	1.0	None	None	None	None	Putative assignment. 4-Pyridoxic acid is the catabolic product of vitamin B6 (also known as pyridoxine, pyridoxal and pyradoxamine) which is excreted in the urine. Urinary levels of 4-pyridoxic acid are lower in females than in males and will be reduced in persons with riboflavin deficiency. 4-Pyridoxic acid is formed by the action of aldehyde oxidase I (an endogenous enzyme) and by microbial enzymes (pyridoxal 4-dehydrogenase), an NAD-dependent aldehyde dehydrogenase. 4-pyridoxic acid can be further broken down by the gut microflora via 4-pyridoxic acid dehydrogenase. This enzyme catalyzes the four electron oxidation of 4-pyridoxic acid to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate, using nicotinamide adenine dinucleotide as a cofactor.	2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinate; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure; 4-Pyridoxate; 4-Pyridoxinate; 4-Pyridoxinecarboxylate; 4-Pyridoxinecarboxylic acid; 4-Pyridoxinic acid; 4-Pyridoxinsaeure; 4-Pyridoxylate; 4-Pyridoxylic acid   		None	None	None	4.854	3.55433	2.5065	2.18967	2.181	3.17975	4.622	3.153	1.44	1.669	3.9365	3.4575	2.243	1.87567	
182.0811393_MZ	C8H9NO4	Un	1.0	None	None	None	None	Putative assignment. 4-Pyridoxic acid is the catabolic product of vitamin B6 (also known as pyridoxine, pyridoxal and pyradoxamine) which is excreted in the urine. Urinary levels of 4-pyridoxic acid are lower in females than in males and will be reduced in persons with riboflavin deficiency. 4-Pyridoxic acid is formed by the action of aldehyde oxidase I (an endogenous enzyme) and by microbial enzymes (pyridoxal 4-dehydrogenase), an NAD-dependent aldehyde dehydrogenase. 4-pyridoxic acid can be further broken down by the gut microflora via 4-pyridoxic acid dehydrogenase. This enzyme catalyzes the four electron oxidation of 4-pyridoxic acid to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate, using nicotinamide adenine dinucleotide as a cofactor.	2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinate; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure; 4-Pyridoxate; 4-Pyridoxinate; 4-Pyridoxinecarboxylate; 4-Pyridoxinecarboxylic acid; 4-Pyridoxinic acid; 4-Pyridoxinsaeure; 4-Pyridoxylate; 4-Pyridoxylic acid   		None	None	None	9.2895	8.886	8.11925	5.73367	8.44275	11.888	6.1015	7.7695	6.99775	6.4655	6.173	10.1783	9.194	6.13125	6.179	8.29425	8.508	5.76025	
182.0820295_MZ	C8H9NO4	Un	1.0	None	None	None	None	Putative assignment. 4-Pyridoxic acid is the catabolic product of vitamin B6 (also known as pyridoxine, pyridoxal and pyradoxamine) which is excreted in the urine. Urinary levels of 4-pyridoxic acid are lower in females than in males and will be reduced in persons with riboflavin deficiency. 4-Pyridoxic acid is formed by the action of aldehyde oxidase I (an endogenous enzyme) and by microbial enzymes (pyridoxal 4-dehydrogenase), an NAD-dependent aldehyde dehydrogenase. 4-pyridoxic acid can be further broken down by the gut microflora via 4-pyridoxic acid dehydrogenase. This enzyme catalyzes the four electron oxidation of 4-pyridoxic acid to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate, using nicotinamide adenine dinucleotide as a cofactor.	2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinate; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure; 4-Pyridoxate; 4-Pyridoxinate; 4-Pyridoxinecarboxylate; 4-Pyridoxinecarboxylic acid; 4-Pyridoxinic acid; 4-Pyridoxinsaeure; 4-Pyridoxylate; 4-Pyridoxylic acid   		None	None	None	7.19275	7.43925	4.94925	6.57675	7.72025	6.282	6.8745	6.7295	6.80125	6.3155	7.32125	7.57575	7.198	7.58125	7.94825	6.8495	7.34	7.7815	
182.0821877_MZ	C8H9NO4	Un	1.0	None	None	None	None	Putative assignment. 4-Pyridoxic acid is the catabolic product of vitamin B6 (also known as pyridoxine, pyridoxal and pyradoxamine) which is excreted in the urine. Urinary levels of 4-pyridoxic acid are lower in females than in males and will be reduced in persons with riboflavin deficiency. 4-Pyridoxic acid is formed by the action of aldehyde oxidase I (an endogenous enzyme) and by microbial enzymes (pyridoxal 4-dehydrogenase), an NAD-dependent aldehyde dehydrogenase. 4-pyridoxic acid can be further broken down by the gut microflora via 4-pyridoxic acid dehydrogenase. This enzyme catalyzes the four electron oxidation of 4-pyridoxic acid to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate, using nicotinamide adenine dinucleotide as a cofactor.	2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinate; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure; 4-Pyridoxate; 4-Pyridoxinate; 4-Pyridoxinecarboxylate; 4-Pyridoxinecarboxylic acid; 4-Pyridoxinic acid; 4-Pyridoxinsaeure; 4-Pyridoxylate; 4-Pyridoxylic acid   		None	None	None	13.762	13.2577	14.609	13.8348	13.2203	14.004	13.4937	13.37	12.7347	13.2675	13.318	14.0355	13.8938	13.2835	13.7882	13.4253	14.457	13.1985	
182.0824478_MZ	C8H9NO4	Un	1.0	None	None	None	None	Putative assignment. 4-Pyridoxic acid is the catabolic product of vitamin B6 (also known as pyridoxine, pyridoxal and pyradoxamine) which is excreted in the urine. Urinary levels of 4-pyridoxic acid are lower in females than in males and will be reduced in persons with riboflavin deficiency. 4-Pyridoxic acid is formed by the action of aldehyde oxidase I (an endogenous enzyme) and by microbial enzymes (pyridoxal 4-dehydrogenase), an NAD-dependent aldehyde dehydrogenase. 4-pyridoxic acid can be further broken down by the gut microflora via 4-pyridoxic acid dehydrogenase. This enzyme catalyzes the four electron oxidation of 4-pyridoxic acid to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate, using nicotinamide adenine dinucleotide as a cofactor.	2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinate; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure; 4-Pyridoxate; 4-Pyridoxinate; 4-Pyridoxinecarboxylate; 4-Pyridoxinecarboxylic acid; 4-Pyridoxinic acid; 4-Pyridoxinsaeure; 4-Pyridoxylate; 4-Pyridoxylic acid   		None	None	None	4.0605	3.642	3.902	3.5795	3.993	5.028	2.626	4.598	3.0015	2.30167	4.46825	3.88033	3.86825	5.1965	4.141	3.30733	4.897	
182.0825389_MZ	C8H9NO4	Un	1.0	None	None	None	None	Putative assignment. 4-Pyridoxic acid is the catabolic product of vitamin B6 (also known as pyridoxine, pyridoxal and pyradoxamine) which is excreted in the urine. Urinary levels of 4-pyridoxic acid are lower in females than in males and will be reduced in persons with riboflavin deficiency. 4-Pyridoxic acid is formed by the action of aldehyde oxidase I (an endogenous enzyme) and by microbial enzymes (pyridoxal 4-dehydrogenase), an NAD-dependent aldehyde dehydrogenase. 4-pyridoxic acid can be further broken down by the gut microflora via 4-pyridoxic acid dehydrogenase. This enzyme catalyzes the four electron oxidation of 4-pyridoxic acid to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate, using nicotinamide adenine dinucleotide as a cofactor.	2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinate; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure; 4-Pyridoxate; 4-Pyridoxinate; 4-Pyridoxinecarboxylate; 4-Pyridoxinecarboxylic acid; 4-Pyridoxinic acid; 4-Pyridoxinsaeure; 4-Pyridoxylate; 4-Pyridoxylic acid   		None	None	None	8.398	8.693	6.74325	7.63625	8.299	6.39	8.651	7.54	7.82175	8.40775	8.285	8.451	8.81	8.653	8.8925	7.50625	7.95425	8.78425	
182.0830705_MZ	C8H9NO4	Un	1.0	None	None	None	None	Putative assignment. 4-Pyridoxic acid is the catabolic product of vitamin B6 (also known as pyridoxine, pyridoxal and pyradoxamine) which is excreted in the urine. Urinary levels of 4-pyridoxic acid are lower in females than in males and will be reduced in persons with riboflavin deficiency. 4-Pyridoxic acid is formed by the action of aldehyde oxidase I (an endogenous enzyme) and by microbial enzymes (pyridoxal 4-dehydrogenase), an NAD-dependent aldehyde dehydrogenase. 4-pyridoxic acid can be further broken down by the gut microflora via 4-pyridoxic acid dehydrogenase. This enzyme catalyzes the four electron oxidation of 4-pyridoxic acid to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate, using nicotinamide adenine dinucleotide as a cofactor.	2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinate; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure; 4-Pyridoxate; 4-Pyridoxinate; 4-Pyridoxinecarboxylate; 4-Pyridoxinecarboxylic acid; 4-Pyridoxinic acid; 4-Pyridoxinsaeure; 4-Pyridoxylate; 4-Pyridoxylic acid   		None	None	None	4.2355	2.647	3.897	3.835	4.19675	4.324	4.36225	3.6895	3.87733	3.821	4.28225	4.7205	4.09533	4.17575	4.556	3.81025	4.31567	4.3325	
182.1286758_MZ	C8H9NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 4-Pyridoxic acid is the catabolic product of vitamin B6 (also known as pyridoxine, pyridoxal and pyradoxamine) which is excreted in the urine. Urinary levels of 4-pyridoxic acid are lower in females than in males and will be reduced in persons with riboflavin deficiency. 4-Pyridoxic acid is formed by the action of aldehyde oxidase I (an endogenous enzyme) and by microbial enzymes (pyridoxal 4-dehydrogenase), an NAD-dependent aldehyde dehydrogenase. 4-pyridoxic acid can be further broken down by the gut microflora via 4-pyridoxic acid dehydrogenase. This enzyme catalyzes the four electron oxidation of 4-pyridoxic acid to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate, using nicotinamide adenine dinucleotide as a cofactor.	2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinate; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure; 4-Pyridoxate; 4-Pyridoxinate; 4-Pyridoxinecarboxylate; 4-Pyridoxinecarboxylic acid; 4-Pyridoxinic acid; 4-Pyridoxinsaeure; 4-Pyridoxylate; 4-Pyridoxylic acid   		None	None	None	2.299	3.435	4.50567	4.50167	2.233	3.48	2.56	2.80725	2.45525	2.4095	1.5725	1.214	3.7275	2.6785	6.97833	0.222333	4.427	3.148	
182.1911941_MZ	C8H9NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 4-Pyridoxic acid is the catabolic product of vitamin B6 (also known as pyridoxine, pyridoxal and pyradoxamine) which is excreted in the urine. Urinary levels of 4-pyridoxic acid are lower in females than in males and will be reduced in persons with riboflavin deficiency. 4-Pyridoxic acid is formed by the action of aldehyde oxidase I (an endogenous enzyme) and by microbial enzymes (pyridoxal 4-dehydrogenase), an NAD-dependent aldehyde dehydrogenase. 4-pyridoxic acid can be further broken down by the gut microflora via 4-pyridoxic acid dehydrogenase. This enzyme catalyzes the four electron oxidation of 4-pyridoxic acid to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate, using nicotinamide adenine dinucleotide as a cofactor.	2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinate; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure; 4-Pyridoxate; 4-Pyridoxinate; 4-Pyridoxinecarboxylate; 4-Pyridoxinecarboxylic acid; 4-Pyridoxinic acid; 4-Pyridoxinsaeure; 4-Pyridoxylate; 4-Pyridoxylic acid   		None	None	None	6.22675	5.967	5.8695	6.01625	5.59625	6.638	4.97975	5.2835	5.23475	5.73475	5.13875	6.06575	5.578	5.46725	5.2145	6.5145	6.05325	5.1355	
183.0528218_MZ	C9H12O4_or_C5H15NO4P	Un	1.0	None	None	None	None	Vanylglycol or Phosphorylcholine	Choline phosphate; N-Trimethyl-2-aminoethylphosphonate; O-Phosphocholine; Phosphocholine; Phosphoryl-choline               		None	None	None	3.494	3.04533	4.625	4.13233	3.1345	3.468	1.93	2.673	3.764	3.996	3.137	3.227	2.79925	3.5345	2.64133	4.24533	5.5485	2.3805	
183.0806658_MZ	C9H12O4_or_C5H15NO4P	Un	1.0	None	None	None	None	Vanylglycol or Phosphorylcholine	Choline phosphate; N-Trimethyl-2-aminoethylphosphonate; O-Phosphocholine; Phosphocholine; Phosphoryl-choline               		None	None	None	7.57975	6.79125	6.77975	7.2075	6.8005	7.972	6.0705	6.4385	6.2475	6.85725	6.32775	7.3775	6.5795	6.3435	6.325	7.64825	7.024	6.0595	
184.0294062_MZ	C3H8NO6P	Un	1.0	None	None	None	None	Putative assignment. Phosphoserine or DL-O-Phosphoserine	3-O-Phosphoserine; Dexfosfoserine; Fosforina; L-3-Phosphoserine; L-O-Phosphoserine; L-O-Serine phosphate; L-Phosphoserine; L-Serine dihydrogen phosphate (ester); L-Serine phosphate; L-Serinephosphorate; L-Serinephosphoric acid; L-Seryl phosphate  		None	None	None	6.36475	5.76275	5.18	5.32625	5.56675	6.768	4.73425	5.40175	4.92625	5.64375	5.2625	6.33175	5.2715	4.9985	5.04575	6.30825	5.19275	5.33875	
184.0594004_MZ	C9H15NO3	Un	1.0	None	None	None	None	Putative assignment. Pseudoecgonine or Ecgonine	(+)-Pseudoecgonine; (2S; 3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate; (2S; 3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid; D-Pseudoecgonine; D-Psi-Ecgonine; delta-Pseudoecgonine; delta-Psi-Ecgonine; Pseudo-ecgonine; Pseudoecgonine             		None	None	None	3.379	4.449	4.21467	6.4	4.88667	5.428	3.66875	2.92	4.9125	4.5365	4.95533	5.41967	3.602	2.25025	5.5325	3.5645	4.552	3.10967	
184.0614133_MZ	C9H15NO3	Un	1.0	None	None	None	None	Putative assignment. Pseudoecgonine or Ecgonine	(+)-Pseudoecgonine; (2S; 3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate; (2S; 3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid; D-Pseudoecgonine; D-Psi-Ecgonine; delta-Pseudoecgonine; delta-Psi-Ecgonine; Pseudo-ecgonine; Pseudoecgonine             		None	None	None	4.255	5.7555	5.683	5.6465	5.95625	5.929	5.0215	5.837	5.4795	5.80633	5.4725	4.58075	5.59375	4.9445	4.9905	4.84525	5.65967	4.743	
184.0615712_MZ	C9H15NO3	Un	1.0	None	None	None	None	Putative assignment. Pseudoecgonine or Ecgonine	(+)-Pseudoecgonine; (2S; 3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate; (2S; 3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid; D-Pseudoecgonine; D-Psi-Ecgonine; delta-Pseudoecgonine; delta-Psi-Ecgonine; Pseudo-ecgonine; Pseudoecgonine             		None	None	None	4.44775	5.301	4.672	4.87425	4.233	5.636	5.64925	6.03875	5.19975	4.67875	5.056	5.7275	3.88425	5.36475	6.5955	4.81275	4.22175	6.328	
184.0616043_MZ	C9H15NO3	Un	1.0	None	None	None	None	Putative assignment. Pseudoecgonine or Ecgonine	(+)-Pseudoecgonine; (2S; 3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate; (2S; 3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid; D-Pseudoecgonine; D-Psi-Ecgonine; delta-Pseudoecgonine; delta-Psi-Ecgonine; Pseudo-ecgonine; Pseudoecgonine             		None	None	None	3.70067	3.263	5.865	3.64275	3.29733	5.326	4.50567	4.7435	3.47675	3.23225	3.09467	4.73975	3.56175	3.06967	4.163	3.9625	4.5505	4.3085	
184.0619948_MZ	C9H15NO3	Un	1.0	None	None	None	None	Putative assignment. Pseudoecgonine or Ecgonine	(+)-Pseudoecgonine; (2S; 3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate; (2S; 3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid; D-Pseudoecgonine; D-Psi-Ecgonine; delta-Pseudoecgonine; delta-Psi-Ecgonine; Pseudo-ecgonine; Pseudoecgonine             		None	None	None	6.1775	6.4795	4.8625	6.865	3.862	6.02	5.139	4.403	5.802	5.706	6.0315	5.038	5.47	4.9145	5.8875	2.625	5.263	6.088	
184.0960172_MZ	C9H15NO3	Un	1.0	None	None	None	None	Pseudoecgonine or Ecgonine	(+)-Pseudoecgonine; (2S; 3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate; (2S; 3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid; D-Pseudoecgonine; D-Psi-Ecgonine; delta-Pseudoecgonine; delta-Psi-Ecgonine; Pseudo-ecgonine; Pseudoecgonine             		None	None	None	7.68025	7.9405	7.5075	8.0745	7.3135	6.049	8.134	7.00425	7.1505	7.63375	6.94325	7.81975	6.87375	7.6145	8.0235	6.87025	6.40933	7.8265	
184.0972754_MZ	C9H15NO3	Un	1.0	None	None	None	None	Pseudoecgonine or Ecgonine	(+)-Pseudoecgonine; (2S; 3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate; (2S; 3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid; D-Pseudoecgonine; D-Psi-Ecgonine; delta-Pseudoecgonine; delta-Psi-Ecgonine; Pseudo-ecgonine; Pseudoecgonine             		None	None	None	4.44425	4.92267	5.66367	5.43133	6.12675	3.8	5.91425	4.795	4.8715	3.7095	5.25775	5.3	4.012	5.1895	5.47925	4.24075	5.24867	5.971	
184.0982132_MZ	C9H15NO3	Un	1.0	None	None	None	None	Pseudoecgonine or Ecgonine	(+)-Pseudoecgonine; (2S; 3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate; (2S; 3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid; D-Pseudoecgonine; D-Psi-Ecgonine; delta-Pseudoecgonine; delta-Psi-Ecgonine; Pseudo-ecgonine; Pseudoecgonine             		None	None	None	4.395	3.88	2.579	3.046	3.72825	4.054	4.473	3.359	2.288	3.2585	4.806	2.343	4.1205	4.818	3.59175	3.47567	4.64	
185.0873007_MZ	C10H18O3	Un	1.0	None	None	None	None	Putative assignment. In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxodecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxodecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179).	0		None	None	None	2.48333	3.8285	0.98	2.263	3.18675	2.22075	1.718	2.98867	3.38975	2.387	5.938	2.5105	3.6755	2.915	4.16733	2.61075	
185.1161891_MZ	C10H18O3	Un	1.0	None	None	None	None	In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxodecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxodecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179).	0		None	None	None	10.0398	9.75725	9.43625	9.972	9.5675	10.54	8.975	8.773	8.918	9.6335	8.86625	9.7625	9.40125	9.0165	9.1355	10.0185	9.6	9.0325	
185.1163507_MZ	C10H18O3	Un	1.0	None	None	None	None	In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxodecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxodecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179).	0		None	None	None	10.0147	9.594	9.5245	9.84025	9.29825	10.061	10.0825	9.00825	9.1185	9.33225	8.96825	9.61525	9.17	8.87075	9.28675	9.84675	9.36025	9.172	
185.1510920_MZ	C11H22O2	Un	1.0	None	None	None	None	Undecanoic acid or 4,6-Dimethylnonanoic acid	4; 8-Dimethylnonanoate; 4; 8-Dimethylnonanoic acid		None	None	None	6.54925	5.5435	5.606	6.5535	5.41175	6.471	5.56525	6.19675	5.1035	4.935	5.9715	5.44675	4.66325	4.73775	6.1425	5.65775	4.72775	5.71425	
186.0409548_MZ	C8H13NO4	Un	1.0	None	None	None	None	Putative assignment. 2-Keto-6-acetamidocaproate is an intermediate in lysine degradation. It can be generated from N6-acetyl-L-lysine. N-acetyl-lysine is an acetylated amino acid. Post-translational lysine-acetylation is one of two major modifications of lysine residues in various proteins. Acetylation of specific lysine residues in the N-terminal domains of core histones is a biochemical marker of active genes. Acetylation is now known to play a major role in eukaryotic transcription. Specifically, acetyltransferase enzymes that act on particular lysine side chains of histones and other proteins are intimately involved in transcriptional activation. N6-acetyl-L-lysine can be converted to 2-Keto-6-acetamidocaproate via the enzyme N6-acetyllysine aminotransferase and then 2-keto-6-acetamidocaproate can be reduced enzymatically to 5-acetamidovalerate.	2-Keto-6-acetamidocaproate; 2-Keto-6-acetamidocaproic acid; 2-Keto-6-acetamidohexanoate; 2-Keto-6-acetamidohexanoic acid; 2-Oxo-6-acetamidocaproate; 2-Oxo-6-acetamidocaproic acid; 6-Acetamido-2-oxohexanoate; 6-Acetamido-2-oxohexanoic acid 		None	None	None	4.99825	5.631	4.636	3.804	5.99967	6.172	4.367	5.4825	4.39733	4.318	5.154	6.04025	5.15567	3.421	5.9075	5.373	5.429	3.48925	
186.0775682_MZ	C8H13NO4	Un	1.0	None	None	None	None	2-Keto-6-acetamidocaproate is an intermediate in lysine degradation. It can be generated from N6-acetyl-L-lysine. N-acetyl-lysine is an acetylated amino acid. Post-translational lysine-acetylation is one of two major modifications of lysine residues in various proteins. Acetylation of specific lysine residues in the N-terminal domains of core histones is a biochemical marker of active genes. Acetylation is now known to play a major role in eukaryotic transcription. Specifically, acetyltransferase enzymes that act on particular lysine side chains of histones and other proteins are intimately involved in transcriptional activation. N6-acetyl-L-lysine can be converted to 2-Keto-6-acetamidocaproate via the enzyme N6-acetyllysine aminotransferase and then 2-keto-6-acetamidocaproate can be reduced enzymatically to 5-acetamidovalerate.	2-Keto-6-acetamidocaproate; 2-Keto-6-acetamidocaproic acid; 2-Keto-6-acetamidohexanoate; 2-Keto-6-acetamidohexanoic acid; 2-Oxo-6-acetamidocaproate; 2-Oxo-6-acetamidocaproic acid; 6-Acetamido-2-oxohexanoate; 6-Acetamido-2-oxohexanoic acid 		None	None	None	5.3775	7.34	6.877	8.12525	7.00975	7.311	6.11275	6.71975	6.051	6.795	7.2005	6.71625	7.76725	6.5215	7.17	6.3685	7.62	7.728	
186.0924788_MZ	C8H13NO4	Un	1.0	None	None	None	None	2-Keto-6-acetamidocaproate is an intermediate in lysine degradation. It can be generated from N6-acetyl-L-lysine. N-acetyl-lysine is an acetylated amino acid. Post-translational lysine-acetylation is one of two major modifications of lysine residues in various proteins. Acetylation of specific lysine residues in the N-terminal domains of core histones is a biochemical marker of active genes. Acetylation is now known to play a major role in eukaryotic transcription. Specifically, acetyltransferase enzymes that act on particular lysine side chains of histones and other proteins are intimately involved in transcriptional activation. N6-acetyl-L-lysine can be converted to 2-Keto-6-acetamidocaproate via the enzyme N6-acetyllysine aminotransferase and then 2-keto-6-acetamidocaproate can be reduced enzymatically to 5-acetamidovalerate.	2-Keto-6-acetamidocaproate; 2-Keto-6-acetamidocaproic acid; 2-Keto-6-acetamidohexanoate; 2-Keto-6-acetamidohexanoic acid; 2-Oxo-6-acetamidocaproate; 2-Oxo-6-acetamidocaproic acid; 6-Acetamido-2-oxohexanoate; 6-Acetamido-2-oxohexanoic acid 		None	None	None	3.21	3.15575	2.77633	5.6935	1.432	3.842	4.1515	3.805	3.50333	3.4235	2.19475	2.1	3.09667	3.49033	1.7565	1.6725	3.1605	
186.0926598_MZ	C8H13NO4	Un	1.0	None	None	None	None	2-Keto-6-acetamidocaproate is an intermediate in lysine degradation. It can be generated from N6-acetyl-L-lysine. N-acetyl-lysine is an acetylated amino acid. Post-translational lysine-acetylation is one of two major modifications of lysine residues in various proteins. Acetylation of specific lysine residues in the N-terminal domains of core histones is a biochemical marker of active genes. Acetylation is now known to play a major role in eukaryotic transcription. Specifically, acetyltransferase enzymes that act on particular lysine side chains of histones and other proteins are intimately involved in transcriptional activation. N6-acetyl-L-lysine can be converted to 2-Keto-6-acetamidocaproate via the enzyme N6-acetyllysine aminotransferase and then 2-keto-6-acetamidocaproate can be reduced enzymatically to 5-acetamidovalerate.	2-Keto-6-acetamidocaproate; 2-Keto-6-acetamidocaproic acid; 2-Keto-6-acetamidohexanoate; 2-Keto-6-acetamidohexanoic acid; 2-Oxo-6-acetamidocaproate; 2-Oxo-6-acetamidocaproic acid; 6-Acetamido-2-oxohexanoate; 6-Acetamido-2-oxohexanoic acid 		None	None	None	2.958	4.4225	2.18067	4.7825	1.9435	3.607	3.08033	3.05933	3.592	3.541	2.75425	2.90667	2.0825	2.08767	2.5815	1.983	3.02767	
186.1136937_MZ	C9H17NO3	Un	1.0	None	None	None	None	N-Heptanoylglycine is an acylglycine with C-7 fatty acid group as the acyl moiety. Acylglycines 1 possess a common amidoacetic acid moiety and are normally minor metabolites of fatty acids. Elevated levels of certain acylglycines appear in the urine and blood of patients with various fatty acid oxidation disorders. They are normally produced through the action of glycine N-acyltransferase which is an enzyme that catalyzes the chemical reaction: acyl-CoA + glycine ↔ CoA + N-acylglycine.	(Heptanoylamino)acetic acid; 2-(Heptanoylamino)acetic acid; N-(1-Oxoheptyl)glycine; N-(Carboxymethyl)heptanamide		None	None	None	6.62625	6.57975	5.89325	6.565	6.31825	5.663	5.6245	5.6205	5.835	5.52675	5.825	6.52125	5.24175	7.06375	7.30975	6.25775	6.181	7.362	
186.9720304_MZ	C7H8O4S	Un	1.0	None	None	None	None	Putative assignment. p-Cresol sulfate is a microbial metabolite that is found in urine and likely derives from secondary metabolism of p-cresol. It appears to be elevated in the urine of individuals with progressive multiple sclerosis (PMID: 10775436). p-Cresol sulfate is the major component of urinary MBPLM (myelin basic protein-like material). p-Cresol sulfate is a small protein-bound molecule that is poorly cleared with dialysis and is often considered to be a uremic toxin. Uremic toxins include low-molecular-weight compounds such as indoxyl sulfate, p-cresol sulfate, 3-carboxy-4-methyl-5-propyl-2-furanpropionic acid and asymmetric dimethylarginine (PMID: 18941347). It has also been linked to cardiovascular disease and oxidative injury.	4-Cresol sulfate; 4-Cresol sulphate; Mono(4-methylphenyl) Sulfate; p-Cresol sulfate; p-Cresol sulphate; p-Cresyl sulfate; p-Cresyl sulphate; p-Cresyl-sulfate; p-Cresyl-sulphate; p-Cresylsulfate; p-Cresylsulphate; p-Tolyl sulfate (6CI; 7CI); p-Tolyl sulphate (6CI; 7CI); Para-Cresol sulfate; Para-Cresol sulphate; Sulfuric acid mono(p-tolyl) ester (8CI)		None	None	None	4.39375	3.9125	5.57833	6.7095	5.26133	4.39	3.84767	5.50433	5.3185	5.25325	3.7805	4.392	5.09267	4.66967	5.7655	6.5085	4.97775	2.542	
187.0244341_MZ	C7H8O4S	Un	1.0	None	None	None	None	p-Cresol sulfate is a microbial metabolite that is found in urine and likely derives from secondary metabolism of p-cresol. It appears to be elevated in the urine of individuals with progressive multiple sclerosis (PMID: 10775436). p-Cresol sulfate is the major component of urinary MBPLM (myelin basic protein-like material). p-Cresol sulfate is a small protein-bound molecule that is poorly cleared with dialysis and is often considered to be a uremic toxin. Uremic toxins include low-molecular-weight compounds such as indoxyl sulfate, p-cresol sulfate, 3-carboxy-4-methyl-5-propyl-2-furanpropionic acid and asymmetric dimethylarginine (PMID: 18941347). It has also been linked to cardiovascular disease and oxidative injury.	4-Cresol sulfate; 4-Cresol sulphate; Mono(4-methylphenyl) Sulfate; p-Cresol sulfate; p-Cresol sulphate; p-Cresyl sulfate; p-Cresyl sulphate; p-Cresyl-sulfate; p-Cresyl-sulphate; p-Cresylsulfate; p-Cresylsulphate; p-Tolyl sulfate (6CI; 7CI); p-Tolyl sulphate (6CI; 7CI); Para-Cresol sulfate; Para-Cresol sulphate; Sulfuric acid mono(p-tolyl) ester (8CI)		None	None	None	5.79725	4.35267	4.02525	4.2355	4.47075	6.029	3.2145	2.70025	3.8555	3.88075	4.01125	4.8155	4.25067	4.19425	5.167	5.56225	4.45975	3.40275	
187.0266879_MZ	C7H8O4S	Un	1.0	None	None	None	None	Putative assignment. p-Cresol sulfate is a microbial metabolite that is found in urine and likely derives from secondary metabolism of p-cresol. It appears to be elevated in the urine of individuals with progressive multiple sclerosis (PMID: 10775436). p-Cresol sulfate is the major component of urinary MBPLM (myelin basic protein-like material). p-Cresol sulfate is a small protein-bound molecule that is poorly cleared with dialysis and is often considered to be a uremic toxin. Uremic toxins include low-molecular-weight compounds such as indoxyl sulfate, p-cresol sulfate, 3-carboxy-4-methyl-5-propyl-2-furanpropionic acid and asymmetric dimethylarginine (PMID: 18941347). It has also been linked to cardiovascular disease and oxidative injury.	4-Cresol sulfate; 4-Cresol sulphate; Mono(4-methylphenyl) Sulfate; p-Cresol sulfate; p-Cresol sulphate; p-Cresyl sulfate; p-Cresyl sulphate; p-Cresyl-sulfate; p-Cresyl-sulphate; p-Cresylsulfate; p-Cresylsulphate; p-Tolyl sulfate (6CI; 7CI); p-Tolyl sulphate (6CI; 7CI); Para-Cresol sulfate; Para-Cresol sulphate; Sulfuric acid mono(p-tolyl) ester (8CI)		None	None	None	5.46875	5.30267	5.42175	5.38225	5.5335	7.215	3.927	4.502	5.8695	4.66425	5.76425	5.6435	5.24325	5.3055	5.56575	5.78925	5.34125	5.355	
187.0655248_MZ	C7H12N2O4	Un	1.0	None	None	None	None	N-Acetylglutamine or L-glycyl-L-hydroxyproline	Aceglutamid; Aceglutamide; Acetylglutamine; alpha-N-Acetyl-L-glutamine; L-2-Acetamidoglutaramic acid; L-N2-acetyl-Glutamine; N-Acetyl-L-glutamine; N2-Acetyl-L-glutamine; N2-acetylglutamine             		None	None	None	8.2555	7.2485	8.41	8.13675	7.556	7.553	7.36025	7.94875	7.28075	7.20725	7.12675	8.49975	8.08125	7.74275	8.064	7.34175	8.1465	8.083	
187.0728906_MZ	C7H12N2O4	Un	1.0	None	None	None	None	N-Acetylglutamine or L-glycyl-L-hydroxyproline	Aceglutamid; Aceglutamide; Acetylglutamine; alpha-N-Acetyl-L-glutamine; L-2-Acetamidoglutaramic acid; L-N2-acetyl-Glutamine; N-Acetyl-L-glutamine; N2-Acetyl-L-glutamine; N2-acetylglutamine             		None	None	None	5.0765	0.844667	4.327	2.602	2.509	1.006	1.93867	0.806	1.792	4.042	1.554	9.501	3.994	4.338	3.438	
187.0973231_MZ	C9H16O4	Un	1.0	None	None	None	None	Azelaic acid or Nonate	(2R) - 2- pentylbutanedioate; (2R) - 2- pentylbutanedioic acid; (2R) - 2- pentylsuccinic acid; 2- Pentylsuccinic acid; Nonic acid; Nonic acid ethanedisulfonate  		None	None	None	8.34575	7.398	8.02025	7.51725	6.819	8.222	9.60425	8.69175	7.715	6.13425	7.54875	7.83925	6.4415	6.9635	8.4185	7.491	6.45625	8.56825	
187.1086441_MZ	C9H16O4	Un	1.0	None	None	None	None	Azelaic acid or Nonate	(2R) - 2- pentylbutanedioate; (2R) - 2- pentylbutanedioic acid; (2R) - 2- pentylsuccinic acid; 2- Pentylsuccinic acid; Nonic acid; Nonic acid ethanedisulfonate  		None	None	None	5.53067	5.2185	2.6605	3.5465	3.752	4.472	3.6015	2.7865	3.267	2.689	2.0355	3.3105	
187.1319267_MZ	C9H16O4	Un	1.0	None	None	None	None	Putative assignment. Azelaic acid or Nonate	(2R) - 2- pentylbutanedioate; (2R) - 2- pentylbutanedioic acid; (2R) - 2- pentylsuccinic acid; 2- Pentylsuccinic acid; Nonic acid; Nonic acid ethanedisulfonate  		None	None	None	5.6035	4.06075	5.225	5.03267	2.83425	4.514	4.907	4.08125	4.67467	5.035	4.0775	4.14725	3.87833	4.52333	5.639	3.233	3.30467	6.101	
187.6320282_MZ	C6H7NO4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Lanthionine ketimine binds specifically and with high affinity to brain membranes and belong to a class of endogenous sulfur-containing cyclic products provided with a possible neurochemical function (PMID 1761027).	0		None	None	None	3.59	2.341	4.014	3.294	3.74133	4.689	4.94725	3.43	4.04533	3.833	4.256	2.534	3.4585	4.1975	2.712	2.171	4.4305	
188.0350920_MZ	C7H11NO5	Un	1.0	None	None	None	None	Putative assignment. Glutarylglycine or N-Acetylglutamic acid	5-[(Carboxymethyl)amino]-5-oxo-Pentanoate; 5-[(Carboxymethyl)amino]-5-oxo-Pentanoic acid; Glutarylglycine; N-(Carboxymethyl)-Glutaramic acid		None	None	None	6.047	5.932	6.155	6.246	7.0175	6.641	5.22	4.597	6.721	3.673	3.055	5.1875	7.6115	2.008	7.1195	
188.0563231_MZ	C7H11NO5	Un	1.0	None	None	None	None	Glutarylglycine or N-Acetylglutamic acid	5-[(Carboxymethyl)amino]-5-oxo-Pentanoate; 5-[(Carboxymethyl)amino]-5-oxo-Pentanoic acid; Glutarylglycine; N-(Carboxymethyl)-Glutaramic acid		None	None	None	5.98825	6.239	5.90425	6.26625	7.05975	5.432	6.63575	5.86075	6.039	5.3285	6.412	7.4275	5.93675	6.0965	7.695	6.1955	5.71975	7.29975	
188.0712037_MZ	C7H11NO5	Un	1.0	None	None	None	None	Glutarylglycine or N-Acetylglutamic acid	5-[(Carboxymethyl)amino]-5-oxo-Pentanoate; 5-[(Carboxymethyl)amino]-5-oxo-Pentanoic acid; Glutarylglycine; N-(Carboxymethyl)-Glutaramic acid		None	None	None	4.944	6.283	6.153	4.536	4.733	6.277	4.34975	5.56625	4.13725	5.2575	3.88375	4.63725	4.323	5.1385	4.88367	4.05	5.1565	5.7195	
188.0717337_MZ	C7H11NO5	Un	1.0	None	None	None	None	Glutarylglycine or N-Acetylglutamic acid	5-[(Carboxymethyl)amino]-5-oxo-Pentanoate; 5-[(Carboxymethyl)amino]-5-oxo-Pentanoic acid; Glutarylglycine; N-(Carboxymethyl)-Glutaramic acid		None	None	None	14.2718	13.28	15.0603	14.1785	12.7575	14.108	13.5568	13.536	13.0772	13.4135	13.476	13.9808	13.6423	13.3125	13.9607	13.8752	14.808	12.7522	
188.0721496_MZ	C7H11NO5	Un	1.0	None	None	None	None	Glutarylglycine or N-Acetylglutamic acid	5-[(Carboxymethyl)amino]-5-oxo-Pentanoate; 5-[(Carboxymethyl)amino]-5-oxo-Pentanoic acid; Glutarylglycine; N-(Carboxymethyl)-Glutaramic acid		None	None	None	5.519	3.954	4.87167	6.0765	4.93425	6.499	4.5045	5.62925	4.257	5.375	4.96075	6.306	5.18033	5.81967	5.21625	3.89	4.486	4.77333	
188.0923959_MZ	C7H11NO5	Un	1.0	None	None	None	None	Putative assignment. Glutarylglycine or N-Acetylglutamic acid	5-[(Carboxymethyl)amino]-5-oxo-Pentanoate; 5-[(Carboxymethyl)amino]-5-oxo-Pentanoic acid; Glutarylglycine; N-(Carboxymethyl)-Glutaramic acid		None	None	None	5.89975	7.756	6.80533	6.01533	7.43833	7.736	5.7975	6.66	6.32633	5.08975	6.253	6.2995	6.42025	6.19933	6.11575	4.525	5.83	5.1395	
188.0926565_MZ	C7H11NO5	Un	1.0	None	None	None	None	Putative assignment. Glutarylglycine or N-Acetylglutamic acid	5-[(Carboxymethyl)amino]-5-oxo-Pentanoate; 5-[(Carboxymethyl)amino]-5-oxo-Pentanoic acid; Glutarylglycine; N-(Carboxymethyl)-Glutaramic acid		None	None	None	4.63633	4.568	3.06433	3.916	4.89033	3.144	3.572	4.457	3.06667	2.7815	2.96333	2.907	4.3635	2.211	4.121	4.001	5.226	
188.0927660_MZ	C7H11NO5	Un	1.0	None	None	None	None	Putative assignment. Glutarylglycine or N-Acetylglutamic acid	5-[(Carboxymethyl)amino]-5-oxo-Pentanoate; 5-[(Carboxymethyl)amino]-5-oxo-Pentanoic acid; Glutarylglycine; N-(Carboxymethyl)-Glutaramic acid		None	None	None	5.115	4.1295	5.1745	4.283	5.08233	4.497	4.607	4.80225	3.26025	3.556	4.9275	3.325	4.9555	3.169	5.575	3.88933	3.786	
188.0941628_MZ	C7H11NO5	Un	1.0	None	None	None	None	Putative assignment. Glutarylglycine or N-Acetylglutamic acid	5-[(Carboxymethyl)amino]-5-oxo-Pentanoate; 5-[(Carboxymethyl)amino]-5-oxo-Pentanoic acid; Glutarylglycine; N-(Carboxymethyl)-Glutaramic acid		None	None	None	2.603	1.5555	3.382	2.945	1.465	3.2375	2.0705	5.037	1.8235	2.21067	1.5775	3.07367	2.802	2.3275	4.0025	
189.0238053_MZ	C7H10O6	Un	1.0	None	None	None	None	In most organisms, 3-dehydroquinate is synthesized from D-erythrose-4-phosphate in two steps. However, the genomes of the archaea contain no orthologs for the genes that encode these first two steps. Instead, archaeabacteria appear to utilize an alternative pathway in which 3-dehydroquinate is synthesized from 6-deoxy-5-ketofructose-1-phosphate and L-aspartate-semialdehyde. These two compounds are first condensed to form 2-amino-3,7-dideoxy-D-threo-hept-6-ulosonate, which cyclizes to 3-dehydroquinate. From 3-dehydroquinate and on to chorismate, the archaeal pathway appears to be identical to the bacterial pathway.	3-Dehydroquinic acid; 5-Dehydroquinate; 5-Dehydroquinic acid; Cyclohexan-1; 4; 5-triol-3-one-1-carboxylic acid		None	None	None	6.20425	5.31175	4.937	5.19025	6.443	8.075	1.547	5.905	4.65567	4.683	5.58275	6.084	6.549	1.05425	5.16625	5.228	3.903	5.1775	
189.0765638_MZ	C8H14O5	Un	1.0	None	None	None	None	3-Hydroxysuberic acid is a metabolite derived from the w-oxidation of 3-hydroxy fatty acids and the subsequent beta-oxidation of longer-chain 3-hydroxy dicarboxylic acids (PMID 2001377). It has been found increased in ketoaciduria (PMID 1591279).	3-Hydroxyoctanedioate; 3-Hydroxyoctanedioic acid; 3-Hydroxysuberate; 3-Hydroxysuberic acid		None	None	None	5.0845	4.8105	4.65767	4.394	3.922	5.62067	6.234	5.175	4.7245	5.8915	3.6385	3.682	4.211	6.8595	2.124	6.2105	
189.0766428_MZ	C8H14O5	Un	1.0	None	None	None	None	3-Hydroxysuberic acid is a metabolite derived from the w-oxidation of 3-hydroxy fatty acids and the subsequent beta-oxidation of longer-chain 3-hydroxy dicarboxylic acids (PMID 2001377). It has been found increased in ketoaciduria (PMID 1591279).	3-Hydroxyoctanedioate; 3-Hydroxyoctanedioic acid; 3-Hydroxysuberate; 3-Hydroxysuberic acid		None	None	None	4.2275	4.63	5.249	3.9355	2.8555	5.1135	4.81533	5.293	4.363	3.97667	3.1795	3.443	4.91	7.107	2.3145	5.879	
189.0905239_MZ	C8H14O5	Un	1.0	None	None	None	None	3-Hydroxysuberic acid is a metabolite derived from the w-oxidation of 3-hydroxy fatty acids and the subsequent beta-oxidation of longer-chain 3-hydroxy dicarboxylic acids (PMID 2001377). It has been found increased in ketoaciduria (PMID 1591279).	3-Hydroxyoctanedioate; 3-Hydroxyoctanedioic acid; 3-Hydroxysuberate; 3-Hydroxysuberic acid		None	None	None	4.406	4.64833	2.33067	5.6075	4.2415	6.221	2.48275	4.33033	5.8035	5.2065	4.25867	3.90567	4.655	4.23	6.63	3.9625	2.92967	5.8565	
189.1236705_MZ	C8H14O5	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxysuberic acid is a metabolite derived from the w-oxidation of 3-hydroxy fatty acids and the subsequent beta-oxidation of longer-chain 3-hydroxy dicarboxylic acids (PMID 2001377). It has been found increased in ketoaciduria (PMID 1591279).	3-Hydroxyoctanedioate; 3-Hydroxyoctanedioic acid; 3-Hydroxysuberate; 3-Hydroxysuberic acid		None	None	None	4.408	0.231	5.2	3.821	4.3395	3.898	5.0195	4.6945	3.6235	2.836	5.10833	4.438	4.599	1.775	6.256	5.624	3.59725	5.31267	
189.1241421_MZ	C8H14O5	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxysuberic acid is a metabolite derived from the w-oxidation of 3-hydroxy fatty acids and the subsequent beta-oxidation of longer-chain 3-hydroxy dicarboxylic acids (PMID 2001377). It has been found increased in ketoaciduria (PMID 1591279).	3-Hydroxyoctanedioate; 3-Hydroxyoctanedioic acid; 3-Hydroxysuberate; 3-Hydroxysuberic acid		None	None	None	2.81767	5.04475	2.9165	4.88525	5.6875	4.752	4.202	3.96767	5.52833	2.20067	4.965	4.522	5.49667	3.4	3.53	5.8295	
190.0507059_MZ	C7H13NO3S	Un	1.0	None	None	None	None	N-acetyl-L-methionine is nutritionally and metabolically equivalent to L-methionine. Methionine is a dietary indispensable amino acid required for normal growth and development of humans, other mammals, and avian species. In addition to being a substrate for protein synthesis, it is an intermediate in transmethylation reactions, serving as the major methyl group donor in vivo, including the methyl groups for DNA and RNA intermediates. Methionine is a methyl acceptor for 5-methyltetrahydrofolate-homocysteine methyl transferase (methionine synthase), the only reaction that allows for the recycling of this form of folate, and is also a methyl acceptor for the catabolism of betaine. Methionine is also required for synthesis of cysteine. Methionine is accepted as the metabolic precursor for cysteine. Only the sulfur atom from methionine is transferred to cysteine; the carbon skeleton of cysteine is donated by serine. (PMID 16702340). The adequacy range of dietary requirements of specific amino acids in disease states is difficult to determine. Requirements may not be similar in disease with regard to protein synthesis. Requirements for this purpose can be assessed only when such a function can be measured and related to clinical outcome. There is apparent consensus concerning normal sulfur amino acid (SAA) requirements. WHO recommendations amount to 13 mg/kg per 24 h in healthy adults. This amount is roughly doubled in artificial nutrition regimens. In disease or after trauma, requirements may be altered for methionine, cysteine, and taurine. Although in specific cases of congenital enzyme deficiency, prematurity, or diminished liver function, hypermethionemia or hyperhomocysteinemia may occur, SAA supplementation can be considered safe in amounts exceeding 2-3 times the minimal recommended daily intake. Apart from some very specific indications (e.g., acetaminophen poisoning) the usefulness of SAA supplementation is not yet established.(PMID 16702341). Methionine is known to exacerbate psychopathological symptoms in schizophrenic patients, there is no evidence of similar effects in healthy subjects. The role of methionine as a precursor of homocysteine is the most notable cause for concern. A "loading dose" of methionine (0.1 g/kg) has been given, and the resultant acute increase in plasma homocysteine has been used as an index of the susceptibility to cardiovascular disease. Although this procedure results in vascular dysfunction, this is acute and unlikely to result in permanent damage. However, a 10-fold larger dose, given mistakenly, resulted in death. Longer-term studies in adults have indicated no adverse consequences of moderate fluctuations in dietary methionine intake, but intakes higher than 5 times normal resulted in elevated homocysteine levels. These effects of methionine on homocysteine and vascular function are moderated by supplements of vitamins B-6, B-12, C, and folic acid. In infants, methionine intakes of 2 to 5 times normal resulted in impaired growth and extremely high plasma methionine levels, but no adverse long-term consequences were observed. (PMID 16702346).	Acetyl-L-methionine; Acetylmethionin; Acetylmethionine; DL-N-acetylmethionine; L-(N-Acetyl)methionine; L-N-Acetyl-Methionine; Methionamine; Methionin; N-Acetyl(methyl)homocysteine; N-Acetyl-L-methionine; N-Acetyl-Methionine; N-Acetyl-S-methylhomocysteine; N-Acetylmethionine; Thiomedon 		None	None	None	6.6375	8.7895	6.95575	8.479	5.67475	6.154	7.4035	8.46875	7.6325	6.36725	8.41433	6.29775	6.05525	7.43075	8.046	3.917	5.31767	7.117	
190.0516797_MZ	C7H13NO3S	Un	1.0	None	None	None	None	N-acetyl-L-methionine is nutritionally and metabolically equivalent to L-methionine. Methionine is a dietary indispensable amino acid required for normal growth and development of humans, other mammals, and avian species. In addition to being a substrate for protein synthesis, it is an intermediate in transmethylation reactions, serving as the major methyl group donor in vivo, including the methyl groups for DNA and RNA intermediates. Methionine is a methyl acceptor for 5-methyltetrahydrofolate-homocysteine methyl transferase (methionine synthase), the only reaction that allows for the recycling of this form of folate, and is also a methyl acceptor for the catabolism of betaine. Methionine is also required for synthesis of cysteine. Methionine is accepted as the metabolic precursor for cysteine. Only the sulfur atom from methionine is transferred to cysteine; the carbon skeleton of cysteine is donated by serine. (PMID 16702340). The adequacy range of dietary requirements of specific amino acids in disease states is difficult to determine. Requirements may not be similar in disease with regard to protein synthesis. Requirements for this purpose can be assessed only when such a function can be measured and related to clinical outcome. There is apparent consensus concerning normal sulfur amino acid (SAA) requirements. WHO recommendations amount to 13 mg/kg per 24 h in healthy adults. This amount is roughly doubled in artificial nutrition regimens. In disease or after trauma, requirements may be altered for methionine, cysteine, and taurine. Although in specific cases of congenital enzyme deficiency, prematurity, or diminished liver function, hypermethionemia or hyperhomocysteinemia may occur, SAA supplementation can be considered safe in amounts exceeding 2-3 times the minimal recommended daily intake. Apart from some very specific indications (e.g., acetaminophen poisoning) the usefulness of SAA supplementation is not yet established.(PMID 16702341). Methionine is known to exacerbate psychopathological symptoms in schizophrenic patients, there is no evidence of similar effects in healthy subjects. The role of methionine as a precursor of homocysteine is the most notable cause for concern. A "loading dose" of methionine (0.1 g/kg) has been given, and the resultant acute increase in plasma homocysteine has been used as an index of the susceptibility to cardiovascular disease. Although this procedure results in vascular dysfunction, this is acute and unlikely to result in permanent damage. However, a 10-fold larger dose, given mistakenly, resulted in death. Longer-term studies in adults have indicated no adverse consequences of moderate fluctuations in dietary methionine intake, but intakes higher than 5 times normal resulted in elevated homocysteine levels. These effects of methionine on homocysteine and vascular function are moderated by supplements of vitamins B-6, B-12, C, and folic acid. In infants, methionine intakes of 2 to 5 times normal resulted in impaired growth and extremely high plasma methionine levels, but no adverse long-term consequences were observed. (PMID 16702346).	Acetyl-L-methionine; Acetylmethionin; Acetylmethionine; DL-N-acetylmethionine; L-(N-Acetyl)methionine; L-N-Acetyl-Methionine; Methionamine; Methionin; N-Acetyl(methyl)homocysteine; N-Acetyl-L-methionine; N-Acetyl-Methionine; N-Acetyl-S-methylhomocysteine; N-Acetylmethionine; Thiomedon 		None	None	None	5.497	5.63067	5.9245	8.8865	3.026	6.855	4.62275	5.77775	4.165	6.03175	6.50625	5.756	5.158	5.4795	6.868	3.67775	4.00733	5.766	
190.0544052_MZ	C7H13NO3S	Un	1.0	None	None	None	None	N-acetyl-L-methionine is nutritionally and metabolically equivalent to L-methionine. Methionine is a dietary indispensable amino acid required for normal growth and development of humans, other mammals, and avian species. In addition to being a substrate for protein synthesis, it is an intermediate in transmethylation reactions, serving as the major methyl group donor in vivo, including the methyl groups for DNA and RNA intermediates. Methionine is a methyl acceptor for 5-methyltetrahydrofolate-homocysteine methyl transferase (methionine synthase), the only reaction that allows for the recycling of this form of folate, and is also a methyl acceptor for the catabolism of betaine. Methionine is also required for synthesis of cysteine. Methionine is accepted as the metabolic precursor for cysteine. Only the sulfur atom from methionine is transferred to cysteine; the carbon skeleton of cysteine is donated by serine. (PMID 16702340). The adequacy range of dietary requirements of specific amino acids in disease states is difficult to determine. Requirements may not be similar in disease with regard to protein synthesis. Requirements for this purpose can be assessed only when such a function can be measured and related to clinical outcome. There is apparent consensus concerning normal sulfur amino acid (SAA) requirements. WHO recommendations amount to 13 mg/kg per 24 h in healthy adults. This amount is roughly doubled in artificial nutrition regimens. In disease or after trauma, requirements may be altered for methionine, cysteine, and taurine. Although in specific cases of congenital enzyme deficiency, prematurity, or diminished liver function, hypermethionemia or hyperhomocysteinemia may occur, SAA supplementation can be considered safe in amounts exceeding 2-3 times the minimal recommended daily intake. Apart from some very specific indications (e.g., acetaminophen poisoning) the usefulness of SAA supplementation is not yet established.(PMID 16702341). Methionine is known to exacerbate psychopathological symptoms in schizophrenic patients, there is no evidence of similar effects in healthy subjects. The role of methionine as a precursor of homocysteine is the most notable cause for concern. A "loading dose" of methionine (0.1 g/kg) has been given, and the resultant acute increase in plasma homocysteine has been used as an index of the susceptibility to cardiovascular disease. Although this procedure results in vascular dysfunction, this is acute and unlikely to result in permanent damage. However, a 10-fold larger dose, given mistakenly, resulted in death. Longer-term studies in adults have indicated no adverse consequences of moderate fluctuations in dietary methionine intake, but intakes higher than 5 times normal resulted in elevated homocysteine levels. These effects of methionine on homocysteine and vascular function are moderated by supplements of vitamins B-6, B-12, C, and folic acid. In infants, methionine intakes of 2 to 5 times normal resulted in impaired growth and extremely high plasma methionine levels, but no adverse long-term consequences were observed. (PMID 16702346).	Acetyl-L-methionine; Acetylmethionin; Acetylmethionine; DL-N-acetylmethionine; L-(N-Acetyl)methionine; L-N-Acetyl-Methionine; Methionamine; Methionin; N-Acetyl(methyl)homocysteine; N-Acetyl-L-methionine; N-Acetyl-Methionine; N-Acetyl-S-methylhomocysteine; N-Acetylmethionine; Thiomedon 		None	None	None	4.1985	2.48767	5.75875	4.40725	2.53967	4.729	4.6245	5.30275	3.9605	3.73133	4.0415	4.91375	3.80925	3.93625	4.852	4.916	5.455	4.50325	
190.0874155_MZ	C11H13NO2	Un	1.0	None	None	None	None	5-Methoxytryptophol is synthesized by the pineal gland. Daily rhythms in pineal methoxyindole metabolism have been described in rodents and humans (5-Methoxytryptophol levels are coincident with serotonin levels in rodents pineal) and 5-Methoxytryptophol at its highest during the daylight hours and fall markedly soon after the onset of darkness, coincident with increases in the levels of pineal melatonin and the activities of pineal serotonin-N-acetyltransferase (EC 2.3.1.87, SNAT) and hydroxyindole-O-methyltransferase (EC 2.1.1.4, HIOMT). The fact that the levels of 5-methoxytryptophol and melatonin vary in parallel suggests that the major factor generating the methoxyindole rhythms is not SNAT activity, but perhaps a change in the availability (for metabolism) of "stored" serotonin. When the onset of darkness is delayed by 12 hours, human 5-methoxytryptophol (and melatonin) rhythms usually require 3 or 4 days to adjust to the new lighting regimen. Environmental factors, other than light, that activate the sympathetic nervous system or cause epinephrine to be secreted from the adrenal medulla (e.g., the stress of immobilization; insulin-induced hypoglycemia) can override the inhibitory effects of light and accelerate melatonin synthesis. Rhythms in 5-methoxytryptophol (and melatonin) synthesis apparently persist among animals placed in environments of continuous darkness; the source of the cyclic signal (mediated by the pineal sympathetic nerves) has not yet been identified. Preliminary evidence suggests that levels of a peptide hormone, arginine vasotocin, in rat pineal and sera also exhibit daily rhythms and are increased by norepinephrine. The circadian rhythm of melatonin secretion is generated in the suprachiasmatic nucleus. Sleep disruption, nightly restlessness, sundowning, and other circadian disturbances are frequently seen in Alzheimer's disease patients. Changes in the suprachiasmatic nucleus and pineal gland are thought to be the biological basis for these behavioral disturbances. (PMID 288858, 2245336).	5-Methoxy-1H-indole-3-ethanol; 5-Methoxyindole-3-ethanol; 5-Methoxytryptophol; Methoxytryptophol		None	None	None	5.50425	5.51425	5.686	4.794	5.98925	5.66	6.02675	3.604	5.52275	6.11775	5.997	6.0615	6.17475	6.619	6.946	3.301	4.865	6.7455	
190.1094030_MZ	C11H13NO2	Un	1.0	None	None	None	None	Putative assignment. 5-Methoxytryptophol is synthesized by the pineal gland. Daily rhythms in pineal methoxyindole metabolism have been described in rodents and humans (5-Methoxytryptophol levels are coincident with serotonin levels in rodents pineal) and 5-Methoxytryptophol at its highest during the daylight hours and fall markedly soon after the onset of darkness, coincident with increases in the levels of pineal melatonin and the activities of pineal serotonin-N-acetyltransferase (EC 2.3.1.87, SNAT) and hydroxyindole-O-methyltransferase (EC 2.1.1.4, HIOMT). The fact that the levels of 5-methoxytryptophol and melatonin vary in parallel suggests that the major factor generating the methoxyindole rhythms is not SNAT activity, but perhaps a change in the availability (for metabolism) of "stored" serotonin. When the onset of darkness is delayed by 12 hours, human 5-methoxytryptophol (and melatonin) rhythms usually require 3 or 4 days to adjust to the new lighting regimen. Environmental factors, other than light, that activate the sympathetic nervous system or cause epinephrine to be secreted from the adrenal medulla (e.g., the stress of immobilization; insulin-induced hypoglycemia) can override the inhibitory effects of light and accelerate melatonin synthesis. Rhythms in 5-methoxytryptophol (and melatonin) synthesis apparently persist among animals placed in environments of continuous darkness; the source of the cyclic signal (mediated by the pineal sympathetic nerves) has not yet been identified. Preliminary evidence suggests that levels of a peptide hormone, arginine vasotocin, in rat pineal and sera also exhibit daily rhythms and are increased by norepinephrine. The circadian rhythm of melatonin secretion is generated in the suprachiasmatic nucleus. Sleep disruption, nightly restlessness, sundowning, and other circadian disturbances are frequently seen in Alzheimer's disease patients. Changes in the suprachiasmatic nucleus and pineal gland are thought to be the biological basis for these behavioral disturbances. (PMID 288858, 2245336).	5-Methoxy-1H-indole-3-ethanol; 5-Methoxyindole-3-ethanol; 5-Methoxytryptophol; Methoxytryptophol		None	None	None	4.136	4.29433	6.09875	4.0955	5.38467	5.087	5.86525	4.84175	4.95933	4.41567	5.53567	4.086	5.06625	5.473	5.92025	4.7135	6.58167	5.357	
190.1434008_MZ	C11H13NO2	Un	1.0	None	None	None	None	Putative assignment. 5-Methoxytryptophol is synthesized by the pineal gland. Daily rhythms in pineal methoxyindole metabolism have been described in rodents and humans (5-Methoxytryptophol levels are coincident with serotonin levels in rodents pineal) and 5-Methoxytryptophol at its highest during the daylight hours and fall markedly soon after the onset of darkness, coincident with increases in the levels of pineal melatonin and the activities of pineal serotonin-N-acetyltransferase (EC 2.3.1.87, SNAT) and hydroxyindole-O-methyltransferase (EC 2.1.1.4, HIOMT). The fact that the levels of 5-methoxytryptophol and melatonin vary in parallel suggests that the major factor generating the methoxyindole rhythms is not SNAT activity, but perhaps a change in the availability (for metabolism) of "stored" serotonin. When the onset of darkness is delayed by 12 hours, human 5-methoxytryptophol (and melatonin) rhythms usually require 3 or 4 days to adjust to the new lighting regimen. Environmental factors, other than light, that activate the sympathetic nervous system or cause epinephrine to be secreted from the adrenal medulla (e.g., the stress of immobilization; insulin-induced hypoglycemia) can override the inhibitory effects of light and accelerate melatonin synthesis. Rhythms in 5-methoxytryptophol (and melatonin) synthesis apparently persist among animals placed in environments of continuous darkness; the source of the cyclic signal (mediated by the pineal sympathetic nerves) has not yet been identified. Preliminary evidence suggests that levels of a peptide hormone, arginine vasotocin, in rat pineal and sera also exhibit daily rhythms and are increased by norepinephrine. The circadian rhythm of melatonin secretion is generated in the suprachiasmatic nucleus. Sleep disruption, nightly restlessness, sundowning, and other circadian disturbances are frequently seen in Alzheimer's disease patients. Changes in the suprachiasmatic nucleus and pineal gland are thought to be the biological basis for these behavioral disturbances. (PMID 288858, 2245336).	5-Methoxy-1H-indole-3-ethanol; 5-Methoxyindole-3-ethanol; 5-Methoxytryptophol; Methoxytryptophol		None	None	None	0.382	1.559	2.221	0.401	1.28667	1.345	0.303	0.585	0.009	0.591	3.4115	0.839	1.468	0.8285	0.514	0.606	4.987	
190.9659371_MZ	C6H8O7	Un	1.0	None	None	None	None	Putative assignment. Citric acid or Isocitric acid or D-threo-Isocitric acid or Diketogulonic acid or 2,3-Diketo-L-gulonate	2-Hydroxy-1; 2; 3-propanetricarboxylate; 2-Hydroxy-1; 2; 3-propanetricarboxylic acid; 3-Carboxy-3-hydroxypentane-1; 5-dioate; 3-Carboxy-3-hydroxypentane-1; 5-dioic acid; Aciletten; Anhydrous citrate; Anhydrous citric acid; beta-Hydroxytricarballylate; beta-Hydroxytricarballylic acid; Chemfill; Citraclean; Citrate; Citretten; Citric acid; Citro; E 330; Hydrocerol A; Kyselina citronova; Suby G; Uro-trainer  		None	None	None	2.898	5.69567	6.17075	6.9355	5.52133	3.473	4.29775	4.57225	4.63275	4.75925	4.3915	4.21475	4.15367	5.40467	4.6865	6.3305	4.83075	4.05033	
191.0192596_MZ	C6H8O7	Un	1.0	None	None	None	None	Citric acid or Isocitric acid or D-threo-Isocitric acid or Diketogulonic acid or 2,3-Diketo-L-gulonate	2-Hydroxy-1; 2; 3-propanetricarboxylate; 2-Hydroxy-1; 2; 3-propanetricarboxylic acid; 3-Carboxy-3-hydroxypentane-1; 5-dioate; 3-Carboxy-3-hydroxypentane-1; 5-dioic acid; Aciletten; Anhydrous citrate; Anhydrous citric acid; beta-Hydroxytricarballylate; beta-Hydroxytricarballylic acid; Chemfill; Citraclean; Citrate; Citretten; Citric acid; Citro; E 330; Hydrocerol A; Kyselina citronova; Suby G; Uro-trainer  		None	None	None	3.57775	4.158	5.60475	3.79175	5.32333	5.16467	6.21025	3.031	4.83467	4.245	4.69575	4.25925	3.62425	5.28825	4.537	5.892	4.6945	
191.1069285_MZ	C6H8O7_circa	Un	1.0	None	None	None	None	Provisional assignment. Citric acid or Isocitric acid or D-threo-Isocitric acid or Diketogulonic acid or 2,3-Diketo-L-gulonate	2-Hydroxy-1; 2; 3-propanetricarboxylate; 2-Hydroxy-1; 2; 3-propanetricarboxylic acid; 3-Carboxy-3-hydroxypentane-1; 5-dioate; 3-Carboxy-3-hydroxypentane-1; 5-dioic acid; Aciletten; Anhydrous citrate; Anhydrous citric acid; beta-Hydroxytricarballylate; beta-Hydroxytricarballylic acid; Chemfill; Citraclean; Citrate; Citretten; Citric acid; Citro; E 330; Hydrocerol A; Kyselina citronova; Suby G; Uro-trainer  		None	None	None	4.4855	1.318	5.59333	3.0075	1.976	6.1855	3.89433	1.926	3.175	3.7395	1.582	1.362	3.929	0.997	2.76833	
191.1076029_MZ	C6H8O7_circa	Un	1.0	None	None	None	None	Provisional assignment. Citric acid or Isocitric acid or D-threo-Isocitric acid or Diketogulonic acid or 2,3-Diketo-L-gulonate	2-Hydroxy-1; 2; 3-propanetricarboxylate; 2-Hydroxy-1; 2; 3-propanetricarboxylic acid; 3-Carboxy-3-hydroxypentane-1; 5-dioate; 3-Carboxy-3-hydroxypentane-1; 5-dioic acid; Aciletten; Anhydrous citrate; Anhydrous citric acid; beta-Hydroxytricarballylate; beta-Hydroxytricarballylic acid; Chemfill; Citraclean; Citrate; Citretten; Citric acid; Citro; E 330; Hydrocerol A; Kyselina citronova; Suby G; Uro-trainer  		None	None	None	5.63425	6.2535	5.2615	6.37	5.24125	4.878	6.50425	5.2615	5.584	5.66925	5.50925	6.084	4.8285	6.3885	6.824	5.2855	5.263	6.4815	
192.0672582_MZ	C10H11NO3	Un	1.0	None	None	None	None	Phenylacetylglycine or Methylhippuric acid or 2-Methylhippuric acid or m-Methylhippuric acid or p-Methylhippuric acid	Hippurate methyl ester; Hippuric acid methyl ester; Methyl (benzoylamino)acetate; Methyl benzoylaminoacetate; Methyl benzoylglycinate; Methyl hippurate; Methyl N-benzoylglycinate; N-Benzoyl-Glycine methyl ester; N-Benzoylglycine methyl ester             		None	None	None	8.8165	7.693	5.80275	8.337	4.32	8.141	5.496	6.73925	6.35275	5.851	6.571	6.59767	5.92033	5.9025	9.2145	4.49	4.49675	6.29625	
192.0964826_MZ	C10H11NO3	Un	1.0	None	None	None	None	Putative assignment. Phenylacetylglycine or Methylhippuric acid or 2-Methylhippuric acid or m-Methylhippuric acid or p-Methylhippuric acid	Hippurate methyl ester; Hippuric acid methyl ester; Methyl (benzoylamino)acetate; Methyl benzoylaminoacetate; Methyl benzoylglycinate; Methyl hippurate; Methyl N-benzoylglycinate; N-Benzoyl-Glycine methyl ester; N-Benzoylglycine methyl ester             		None	None	None	4.79433	4.23067	3.68975	4.76025	2.2365	4.345	2.623	3.08775	2.92075	3.34433	3.4895	5.092	3.55967	2.65375	3.75133	3.6255	4.439	3.39833	
192.0966527_MZ	C10H11NO3	Un	1.0	None	None	None	None	Putative assignment. Phenylacetylglycine or Methylhippuric acid or 2-Methylhippuric acid or m-Methylhippuric acid or p-Methylhippuric acid	Hippurate methyl ester; Hippuric acid methyl ester; Methyl (benzoylamino)acetate; Methyl benzoylaminoacetate; Methyl benzoylglycinate; Methyl hippurate; Methyl N-benzoylglycinate; N-Benzoyl-Glycine methyl ester; N-Benzoylglycine methyl ester             		None	None	None	17.2017	17.0855	16.885	17.308	16.3113	17.634	15.8767	15.7312	15.9757	16.482	15.8345	16.7962	16.4823	15.8065	16.212	17.2975	16.8433	15.5798	
192.1800701_MZ	C10H11NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. Phenylacetylglycine or Methylhippuric acid or 2-Methylhippuric acid or m-Methylhippuric acid or p-Methylhippuric acid	Hippurate methyl ester; Hippuric acid methyl ester; Methyl (benzoylamino)acetate; Methyl benzoylaminoacetate; Methyl benzoylglycinate; Methyl hippurate; Methyl N-benzoylglycinate; N-Benzoyl-Glycine methyl ester; N-Benzoylglycine methyl ester             		None	None	None	7.258	6.32575	6.69525	7.09625	5.27475	6.233	5.5175	5.836	5.71025	6.339	5.96025	7.02667	5.95925	5.43975	5.83925	7.5835	6.37825	5.342	
192.9932033_MZ	C6H10O7	Un	1.0	None	None	None	None	Putative assignment. D-Glucuronic acid or Galacturonic acid or Iduronic acid, Pectic acid or Pectin or 3-Dehydro-L-gulonate or 5-Keto-D-gluconate or 2-Keto-L-gluconate	alpha-D-Glucopyranuronic acid; alpha-D-Glucuronic acid; alpha-delta-Glucopyranuronic acid; alpha-delta-Glucuronic acid; D-(+)-Glucuronate; D-(+)-Glucuronic acid; D-Glucuronate; delta-(+)-Glucuronate; delta-(+)-Glucuronic acid; delta-Glucuronate; GCU; Glucosiduronate; Glucosiduronic acid; Glucuronate; Glucuronic acid          		None	None	None	10.604	10.2375	10.203	9.93975	10.0662	10.878	9.81775	10.647	9.5135	9.6275	9.83075	10.8208	9.44275	9.56025	10.4705	11.194	10.1012	10.191	
193.0505113_MZ	C6H10O7	Un	1.0	None	None	None	None	D-Glucuronic acid or Galacturonic acid or Iduronic acid, Pectic acid or Pectin or 3-Dehydro-L-gulonate or 5-Keto-D-gluconate or 2-Keto-L-gluconate	alpha-D-Glucopyranuronic acid; alpha-D-Glucuronic acid; alpha-delta-Glucopyranuronic acid; alpha-delta-Glucuronic acid; D-(+)-Glucuronate; D-(+)-Glucuronic acid; D-Glucuronate; delta-(+)-Glucuronate; delta-(+)-Glucuronic acid; delta-Glucuronate; GCU; Glucosiduronate; Glucosiduronic acid; Glucuronate; Glucuronic acid          		None	None	None	6.2655	7.08875	6.86825	5.83	6.7385	8.166	6.33875	7.94	5.685	5.329	5.0395	7.149	6.569	5.47425	6.73267	6.79775	6.268	6.67733	
193.1198292_MZ	C8H18N2O2	Un	1.0	None	None	None	None	Ne,Ne dimethyllysine is an intermediate in lysine degradation. Ne,Ne dimethyllysine a methylated form of lysine found in histones that contributes to gene regulation.	epsilon N-Dimethyllysine; N epsilon; N epsilon Dimethyllysine; N epsilon; N epsilon-Dimethyl-lysine; N(6); N(6)-Dimethyllysine		None	None	None	6.48325	5.246	6.79275	6.33025	5.66975	5.928	6.6465	6.7575	5.54975	6.3575	5.957	6.501	6.28725	6.786	6.262	4.806	5.40275	6.14925	
193.1228761_MZ	C8H18N2O2	Un	1.0	None	None	None	None	Ne,Ne dimethyllysine is an intermediate in lysine degradation. Ne,Ne dimethyllysine a methylated form of lysine found in histones that contributes to gene regulation.	epsilon N-Dimethyllysine; N epsilon; N epsilon Dimethyllysine; N epsilon; N epsilon-Dimethyl-lysine; N(6); N(6)-Dimethyllysine		None	None	None	7.273	7.1525	7.04225	7.28925	7.223	7.29	6.60475	6.866	6.387	6.7955	7.09625	7.3	6.48775	6.816	6.976	7.81	7.28425	6.72225	
194.0491916_MZ	C8H18N2O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Ne,Ne dimethyllysine is an intermediate in lysine degradation. Ne,Ne dimethyllysine a methylated form of lysine found in histones that contributes to gene regulation.	epsilon N-Dimethyllysine; N epsilon; N epsilon Dimethyllysine; N epsilon; N epsilon-Dimethyl-lysine; N(6); N(6)-Dimethyllysine		None	None	None	6.574	4.96633	5.43475	6.51	4.201	5.57367	5.557	6.114	6.10967	7.1935	5.411	6.3545	4.7015	4.511	5.64333	3.537	3.50267	
194.0712394_MZ	C8H18N2O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Ne,Ne dimethyllysine is an intermediate in lysine degradation. Ne,Ne dimethyllysine a methylated form of lysine found in histones that contributes to gene regulation.	epsilon N-Dimethyllysine; N epsilon; N epsilon Dimethyllysine; N epsilon; N epsilon-Dimethyl-lysine; N(6); N(6)-Dimethyllysine		None	None	None	2.938	3.73775	5.46225	4.81325	4.906	4.77325	3.464	4.5615	4.25375	3.84875	4.072	3.85275	4.463	4.90175	5.1785	5.0195	3.46825	
194.0820459_MZ	C8H18N2O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Ne,Ne dimethyllysine is an intermediate in lysine degradation. Ne,Ne dimethyllysine a methylated form of lysine found in histones that contributes to gene regulation.	epsilon N-Dimethyllysine; N epsilon; N epsilon Dimethyllysine; N epsilon; N epsilon-Dimethyl-lysine; N(6); N(6)-Dimethyllysine		None	None	None	7.562	6.98525	7.1095	6.7055	6.79525	8.243	6.35125	7.47875	6.3045	5.99	6.505	7.686	5.8295	6.2325	7.29225	8.0745	6.92975	7.03775	
194.0849806_MZ	C8H18N2O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Ne,Ne dimethyllysine is an intermediate in lysine degradation. Ne,Ne dimethyllysine a methylated form of lysine found in histones that contributes to gene regulation.	epsilon N-Dimethyllysine; N epsilon; N epsilon Dimethyllysine; N epsilon; N epsilon-Dimethyl-lysine; N(6); N(6)-Dimethyllysine		None	None	None	4.2015	5.6555	4.92167	4.11375	5.85675	6.978	3.688	4.46325	4.147	3.51075	3.56875	5.717	6.026	3.48075	3.49	6.79825	5.64025	3.817	
194.0849821_MZ	C8H18N2O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Ne,Ne dimethyllysine is an intermediate in lysine degradation. Ne,Ne dimethyllysine a methylated form of lysine found in histones that contributes to gene regulation.	epsilon N-Dimethyllysine; N epsilon; N epsilon Dimethyllysine; N epsilon; N epsilon-Dimethyl-lysine; N(6); N(6)-Dimethyllysine		None	None	None	4.79475	4.48275	5.1085	4.87825	5.4	7.243	4.255	5.07975	4.18325	3.894	4.50025	5.7865	5.56025	4.05575	4.412	5.35625	6.027	4.24375	
194.1023213_MZ	C6H12O7_circa	Un	1.0	None	None	None	None	Provisional assignment. Galactonic acid or Gluconic acid or Gulonic acid	D-galactonate; D-galactonic acid; Galactonate; Galactonic acid		None	None	None	3.83975	3.7545	3.342	3.6635	4.28525	5.422	2.319	2.89033	3.759	3.201	1.94325	4.08925	3.8365	3.456	3.242	4.86325	4.50575	3.0835	
194.1138537_MZ	C6H12O7_circa	Un	1.0	None	None	None	None	Provisional assignment. Galactonic acid or Gluconic acid or Gulonic acid	D-galactonate; D-galactonic acid; Galactonate; Galactonic acid		None	None	None	5.58025	4.676	6.71325	6.78875	4.818	6.256	5.7565	5.097	4.6665	5.71175	6.445	6.13625	6.263	4.44125	5.4205	5.7905	5.61925	4.79125	
194.9287378_MZ	C6H12O7_circa	Un	1.0	None	None	None	None	Provisional assignment. Galactonic acid or Gluconic acid or Gulonic acid	D-galactonate; D-galactonic acid; Galactonate; Galactonic acid		None	None	None	2.743	2.84825	4.3785	3.46233	4.0675	2.666	1.9135	6.209	2.4705	4.20133	1.75067	6.25975	2.42267	3.62267	2.76167	6.52575	5.60367	3.55025	
195.0654535_MZ	C6H12O7	Un	1.0	None	None	None	None	Galactonic acid or Gluconic acid or Gulonic acid	D-galactonate; D-galactonic acid; Galactonate; Galactonic acid		None	None	None	4.0065	6.243	3.66275	9.7405	3.24675	6.2	5.13925	5.79875	4.52833	5.883	4.8465	5.6735	2.54833	3.768	5.87575	7.713	4.93975	6.33925	
195.0659517_MZ	C6H12O7	Un	1.0	None	None	None	None	Galactonic acid or Gluconic acid or Gulonic acid	D-galactonate; D-galactonic acid; Galactonate; Galactonic acid		None	None	None	4.046	1.786	2.72875	2.984	1.298	4.5085	3.17825	2.434	3.211	3.20833	1.95867	2.939	1.81233	4.1845	3.03333	3.212	2.89867	
195.0661472_MZ	C6H12O7	Un	1.0	None	None	None	None	Galactonic acid or Gluconic acid or Gulonic acid	D-galactonate; D-galactonic acid; Galactonate; Galactonic acid		None	None	None	6.50025	6.63825	7.26125	6.315	6.77525	8.068	6.22025	7.7375	6.13	5.35175	4.61925	6.44575	6.25825	4.8775	5.348	7.3255	6.176	5.06733	
195.0664959_MZ	C6H12O7	Un	1.0	None	None	None	None	Galactonic acid or Gluconic acid or Gulonic acid	D-galactonate; D-galactonic acid; Galactonate; Galactonic acid		None	None	None	6.21067	6.6595	6.14075	4.636	6.234	7.729	5.3	6.43325	5.14125	4.96633	4.8515	6.29325	6.4855	5.06775	5.406	5.83175	5.87175	4.60625	
195.0696886_MZ	C6H12O7	Un	1.0	None	None	None	None	Galactonic acid or Gluconic acid or Gulonic acid	D-galactonate; D-galactonic acid; Galactonate; Galactonic acid		None	None	None	4.04333	4.8745	3.7335	4.416	3.084	6.187	4.59167	4.9165	4.413	6.2985	3.9765	3.121	5.5065	5.37733	2.917	2.279	5.32433	
195.0806317_MZ	C6H12O7	Un	1.0	None	None	None	None	Putative assignment. Galactonic acid or Gluconic acid or Gulonic acid	D-galactonate; D-galactonic acid; Galactonate; Galactonic acid		None	None	None	2.052	1.722	3.6765	2.2085	1.263	2.559	1.78	5.10167	2.13233	
195.1053881_MZ	C6H12O7	Un	1.0	None	None	None	None	Putative assignment. Galactonic acid or Gluconic acid or Gulonic acid	D-galactonate; D-galactonic acid; Galactonate; Galactonic acid		None	None	None	6.014	6.22775	5.50225	5.91275	5.8715	5.812	5.07625	5.8135	5.3415	5.08475	5.97825	5.22125	4.58875	5.03525	5.6675	5.45675	5.46275	6.228	
195.1080906_MZ	C6H12O7	Un	1.0	None	None	None	None	Putative assignment. Galactonic acid or Gluconic acid or Gulonic acid	D-galactonate; D-galactonic acid; Galactonate; Galactonic acid		None	None	None	9.10225	8.911	8.82325	9.16225	8.2845	9.571	7.8625	7.75375	7.9335	8.45025	7.893	8.657	8.38525	7.7905	8.20075	9.2825	8.80375	7.6395	
195.1334278_MZ	C6H12O7_circa	Un	1.0	None	None	None	None	Provisional assignment. Galactonic acid or Gluconic acid or Gulonic acid	D-galactonate; D-galactonic acid; Galactonate; Galactonic acid		None	None	None	5.16025	4.449	5.3565	4.82525	4.63025	4.736	4.88125	4.869	4.752	5.4345	5.24975	4.465	4.198	5.50325	5.45825	5.55725	4.54325	4.914	
195.1346130_MZ	C6H12O7_circa	Un	1.0	None	None	None	None	Provisional assignment. Galactonic acid or Gluconic acid or Gulonic acid	D-galactonate; D-galactonic acid; Galactonate; Galactonic acid		None	None	None	1.5135	5.437	2.683	3.376	0.828	2.7855	2.709	3.803	1.203	2.852	1.221	1.7475	2.5665	3.41367	5.7505	
195.1356539_MZ	C6H12O7_circa	Un	1.0	None	None	None	None	Provisional assignment. Galactonic acid or Gluconic acid or Gulonic acid	D-galactonate; D-galactonic acid; Galactonate; Galactonic acid		None	None	None	5.88733	4.309	1.52075	6.70733	4.1925	3.955	2.512	5.02925	4.29725	2.31275	4.935	3.45975	2.547	3.3805	4.221	1.22425	1.80975	5.7095	
196.0682535_MZ	C5H11NO2Se_circa	Un	1.0	None	None	None	None	Provisional assignment. Selenomethionine is an amino acid containing selenium that cannot be synthesized by higher animals, but can be obtained from plant material. Selenomethionine is the major seleno-compound in cereal grains (wheat grain, maize and rice), soybeans and enriched yeast. Seleno-compounds present in plants may have a profound effect upon the health of animals and human subjects. It is now known that the total Se content cannot be used as an indication of its efficacy, but knowledge of individual selenocompounds is necessary to fully assess the significance. Thus, speciation of the seleno-compounds has moved to the forefront. Since animals and man are dependent upon plants for their nutritional requirements, this makes the types of seleno-compounds in plants even more critical. Se enters the food chain through incorporation into plant proteins, mostly as selenocysteine and selenomethionine at normal Se levels. There are two possible pathways for the catabolism of selenomethionine. One is the transsulfuration pathway via selenocystathionine to produce selenocysteine, which in turn is degraded to H2Se by the enzyme b-lyase. The other pathway is the transamination-decarboxylation pathway. It was estimated that 90% of methionine is metabolized through this pathway and thus could be also the major route for selenomethionine catabolism. (PMID: 14748935, Br J Nutr. 2004 Jan;91(1):11-28.).	(+-)-Selenomethionine; (2S)-2-amino-4-(methylseleno)butanoate; (2S)-2-amino-4-(methylseleno)butanoic acid; (S)-2-amino-4-(methylseleno)-Butanoate; (S)-2-amino-4-(methylseleno)-Butanoic acid; (S)-2-Amino-4-(methylseleno)butanoate; (S)-2-Amino-4-(methylseleno)butanoic acid; (S)-2-Amino-4-(methylseleno)butyric acid; 2-Amino-4-(methylseleno)butanoate; 2-Amino-4-(methylseleno)butanoic acid; 2-Amino-4-(methylselenyl)butyrate; 2-Amino-4-(methylselenyl)butyric acid; DL-Selenomethionine; L(+)-Selenomethionine; L-2-Amino-4-(methylselenyl)-Butyric acid; L-Selenomethionine; L-Selenomethioninum; MSE; Selenium methionine; Selenium-L-methionine; Seleno-D; L-methionine; Seleno-DL-methionine; Seleno-L-methionine; Selenomethionine Se 75; SeMet; Sethotope   		None	None	None	3.32933	4.30867	2.78633	3.874	3.3895	3.206	3.631	3.031	2.9425	3.38575	3.32025	3.686	2.4755	3.5405	3.576	3.264	4.869	3.81767	
196.0905234_MZ	C5H11NO2Se_circa	Un	1.0	None	None	None	None	Provisional assignment. Selenomethionine is an amino acid containing selenium that cannot be synthesized by higher animals, but can be obtained from plant material. Selenomethionine is the major seleno-compound in cereal grains (wheat grain, maize and rice), soybeans and enriched yeast. Seleno-compounds present in plants may have a profound effect upon the health of animals and human subjects. It is now known that the total Se content cannot be used as an indication of its efficacy, but knowledge of individual selenocompounds is necessary to fully assess the significance. Thus, speciation of the seleno-compounds has moved to the forefront. Since animals and man are dependent upon plants for their nutritional requirements, this makes the types of seleno-compounds in plants even more critical. Se enters the food chain through incorporation into plant proteins, mostly as selenocysteine and selenomethionine at normal Se levels. There are two possible pathways for the catabolism of selenomethionine. One is the transsulfuration pathway via selenocystathionine to produce selenocysteine, which in turn is degraded to H2Se by the enzyme b-lyase. The other pathway is the transamination-decarboxylation pathway. It was estimated that 90% of methionine is metabolized through this pathway and thus could be also the major route for selenomethionine catabolism. (PMID: 14748935, Br J Nutr. 2004 Jan;91(1):11-28.).	(+-)-Selenomethionine; (2S)-2-amino-4-(methylseleno)butanoate; (2S)-2-amino-4-(methylseleno)butanoic acid; (S)-2-amino-4-(methylseleno)-Butanoate; (S)-2-amino-4-(methylseleno)-Butanoic acid; (S)-2-Amino-4-(methylseleno)butanoate; (S)-2-Amino-4-(methylseleno)butanoic acid; (S)-2-Amino-4-(methylseleno)butyric acid; 2-Amino-4-(methylseleno)butanoate; 2-Amino-4-(methylseleno)butanoic acid; 2-Amino-4-(methylselenyl)butyrate; 2-Amino-4-(methylselenyl)butyric acid; DL-Selenomethionine; L(+)-Selenomethionine; L-2-Amino-4-(methylselenyl)-Butyric acid; L-Selenomethionine; L-Selenomethioninum; MSE; Selenium methionine; Selenium-L-methionine; Seleno-D; L-methionine; Seleno-DL-methionine; Seleno-L-methionine; Selenomethionine Se 75; SeMet; Sethotope   		None	None	None	5.3455	5.005	4.37725	5.07975	4.44625	5.466	4.18867	4.89725	3.771	4.68167	3.90067	4.9955	5.1805	4.5265	4.2975	5.99225	4.63875	5.164	
196.0967028_MZ	C5H11NO2Se_circa	Un	1.0	None	None	None	None	Provisional assignment. Selenomethionine is an amino acid containing selenium that cannot be synthesized by higher animals, but can be obtained from plant material. Selenomethionine is the major seleno-compound in cereal grains (wheat grain, maize and rice), soybeans and enriched yeast. Seleno-compounds present in plants may have a profound effect upon the health of animals and human subjects. It is now known that the total Se content cannot be used as an indication of its efficacy, but knowledge of individual selenocompounds is necessary to fully assess the significance. Thus, speciation of the seleno-compounds has moved to the forefront. Since animals and man are dependent upon plants for their nutritional requirements, this makes the types of seleno-compounds in plants even more critical. Se enters the food chain through incorporation into plant proteins, mostly as selenocysteine and selenomethionine at normal Se levels. There are two possible pathways for the catabolism of selenomethionine. One is the transsulfuration pathway via selenocystathionine to produce selenocysteine, which in turn is degraded to H2Se by the enzyme b-lyase. The other pathway is the transamination-decarboxylation pathway. It was estimated that 90% of methionine is metabolized through this pathway and thus could be also the major route for selenomethionine catabolism. (PMID: 14748935, Br J Nutr. 2004 Jan;91(1):11-28.).	(+-)-Selenomethionine; (2S)-2-amino-4-(methylseleno)butanoate; (2S)-2-amino-4-(methylseleno)butanoic acid; (S)-2-amino-4-(methylseleno)-Butanoate; (S)-2-amino-4-(methylseleno)-Butanoic acid; (S)-2-Amino-4-(methylseleno)butanoate; (S)-2-Amino-4-(methylseleno)butanoic acid; (S)-2-Amino-4-(methylseleno)butyric acid; 2-Amino-4-(methylseleno)butanoate; 2-Amino-4-(methylseleno)butanoic acid; 2-Amino-4-(methylselenyl)butyrate; 2-Amino-4-(methylselenyl)butyric acid; DL-Selenomethionine; L(+)-Selenomethionine; L-2-Amino-4-(methylselenyl)-Butyric acid; L-Selenomethionine; L-Selenomethioninum; MSE; Selenium methionine; Selenium-L-methionine; Seleno-D; L-methionine; Seleno-DL-methionine; Seleno-L-methionine; Selenomethionine Se 75; SeMet; Sethotope   		None	None	None	5.8895	6.14	4.676	5.0145	5.19367	5.764	4.59667	5.587	3.875	5.0045	4.70133	5.891	6.277	4.187	5.586	3.471	6.23267	9.3575	
196.0977303_MZ	C5H11NO2Se_circa	Un	1.0	None	None	None	None	Provisional assignment. Selenomethionine is an amino acid containing selenium that cannot be synthesized by higher animals, but can be obtained from plant material. Selenomethionine is the major seleno-compound in cereal grains (wheat grain, maize and rice), soybeans and enriched yeast. Seleno-compounds present in plants may have a profound effect upon the health of animals and human subjects. It is now known that the total Se content cannot be used as an indication of its efficacy, but knowledge of individual selenocompounds is necessary to fully assess the significance. Thus, speciation of the seleno-compounds has moved to the forefront. Since animals and man are dependent upon plants for their nutritional requirements, this makes the types of seleno-compounds in plants even more critical. Se enters the food chain through incorporation into plant proteins, mostly as selenocysteine and selenomethionine at normal Se levels. There are two possible pathways for the catabolism of selenomethionine. One is the transsulfuration pathway via selenocystathionine to produce selenocysteine, which in turn is degraded to H2Se by the enzyme b-lyase. The other pathway is the transamination-decarboxylation pathway. It was estimated that 90% of methionine is metabolized through this pathway and thus could be also the major route for selenomethionine catabolism. (PMID: 14748935, Br J Nutr. 2004 Jan;91(1):11-28.).	(+-)-Selenomethionine; (2S)-2-amino-4-(methylseleno)butanoate; (2S)-2-amino-4-(methylseleno)butanoic acid; (S)-2-amino-4-(methylseleno)-Butanoate; (S)-2-amino-4-(methylseleno)-Butanoic acid; (S)-2-Amino-4-(methylseleno)butanoate; (S)-2-Amino-4-(methylseleno)butanoic acid; (S)-2-Amino-4-(methylseleno)butyric acid; 2-Amino-4-(methylseleno)butanoate; 2-Amino-4-(methylseleno)butanoic acid; 2-Amino-4-(methylselenyl)butyrate; 2-Amino-4-(methylselenyl)butyric acid; DL-Selenomethionine; L(+)-Selenomethionine; L-2-Amino-4-(methylselenyl)-Butyric acid; L-Selenomethionine; L-Selenomethioninum; MSE; Selenium methionine; Selenium-L-methionine; Seleno-D; L-methionine; Seleno-DL-methionine; Seleno-L-methionine; Selenomethionine Se 75; SeMet; Sethotope   		None	None	None	4.243	5.5705	5.076	4.70667	4.97033	5.978	5.057	4.73025	3.33667	4.762	5.0825	5.28267	5.7725	4.334	5.39033	3.86967	5.94633	5.655	
196.0979115_MZ	C5H11NO2Se_circa	Un	1.0	None	None	None	None	Provisional assignment. Selenomethionine is an amino acid containing selenium that cannot be synthesized by higher animals, but can be obtained from plant material. Selenomethionine is the major seleno-compound in cereal grains (wheat grain, maize and rice), soybeans and enriched yeast. Seleno-compounds present in plants may have a profound effect upon the health of animals and human subjects. It is now known that the total Se content cannot be used as an indication of its efficacy, but knowledge of individual selenocompounds is necessary to fully assess the significance. Thus, speciation of the seleno-compounds has moved to the forefront. Since animals and man are dependent upon plants for their nutritional requirements, this makes the types of seleno-compounds in plants even more critical. Se enters the food chain through incorporation into plant proteins, mostly as selenocysteine and selenomethionine at normal Se levels. There are two possible pathways for the catabolism of selenomethionine. One is the transsulfuration pathway via selenocystathionine to produce selenocysteine, which in turn is degraded to H2Se by the enzyme b-lyase. The other pathway is the transamination-decarboxylation pathway. It was estimated that 90% of methionine is metabolized through this pathway and thus could be also the major route for selenomethionine catabolism. (PMID: 14748935, Br J Nutr. 2004 Jan;91(1):11-28.).	(+-)-Selenomethionine; (2S)-2-amino-4-(methylseleno)butanoate; (2S)-2-amino-4-(methylseleno)butanoic acid; (S)-2-amino-4-(methylseleno)-Butanoate; (S)-2-amino-4-(methylseleno)-Butanoic acid; (S)-2-Amino-4-(methylseleno)butanoate; (S)-2-Amino-4-(methylseleno)butanoic acid; (S)-2-Amino-4-(methylseleno)butyric acid; 2-Amino-4-(methylseleno)butanoate; 2-Amino-4-(methylseleno)butanoic acid; 2-Amino-4-(methylselenyl)butyrate; 2-Amino-4-(methylselenyl)butyric acid; DL-Selenomethionine; L(+)-Selenomethionine; L-2-Amino-4-(methylselenyl)-Butyric acid; L-Selenomethionine; L-Selenomethioninum; MSE; Selenium methionine; Selenium-L-methionine; Seleno-D; L-methionine; Seleno-DL-methionine; Seleno-L-methionine; Selenomethionine Se 75; SeMet; Sethotope   		None	None	None	5.69675	6.4065	6.992	5.94	4.93875	8.015	4.47675	5.17	6.57567	6.623	5.83267	5.19933	5.433	4.38675	6.17467	5.856	7.2705	5.81033	
196.0995232_MZ	C5H11NO2Se_circa	Un	1.0	None	None	None	None	Provisional assignment. Selenomethionine is an amino acid containing selenium that cannot be synthesized by higher animals, but can be obtained from plant material. Selenomethionine is the major seleno-compound in cereal grains (wheat grain, maize and rice), soybeans and enriched yeast. Seleno-compounds present in plants may have a profound effect upon the health of animals and human subjects. It is now known that the total Se content cannot be used as an indication of its efficacy, but knowledge of individual selenocompounds is necessary to fully assess the significance. Thus, speciation of the seleno-compounds has moved to the forefront. Since animals and man are dependent upon plants for their nutritional requirements, this makes the types of seleno-compounds in plants even more critical. Se enters the food chain through incorporation into plant proteins, mostly as selenocysteine and selenomethionine at normal Se levels. There are two possible pathways for the catabolism of selenomethionine. One is the transsulfuration pathway via selenocystathionine to produce selenocysteine, which in turn is degraded to H2Se by the enzyme b-lyase. The other pathway is the transamination-decarboxylation pathway. It was estimated that 90% of methionine is metabolized through this pathway and thus could be also the major route for selenomethionine catabolism. (PMID: 14748935, Br J Nutr. 2004 Jan;91(1):11-28.).	(+-)-Selenomethionine; (2S)-2-amino-4-(methylseleno)butanoate; (2S)-2-amino-4-(methylseleno)butanoic acid; (S)-2-amino-4-(methylseleno)-Butanoate; (S)-2-amino-4-(methylseleno)-Butanoic acid; (S)-2-Amino-4-(methylseleno)butanoate; (S)-2-Amino-4-(methylseleno)butanoic acid; (S)-2-Amino-4-(methylseleno)butyric acid; 2-Amino-4-(methylseleno)butanoate; 2-Amino-4-(methylseleno)butanoic acid; 2-Amino-4-(methylselenyl)butyrate; 2-Amino-4-(methylselenyl)butyric acid; DL-Selenomethionine; L(+)-Selenomethionine; L-2-Amino-4-(methylselenyl)-Butyric acid; L-Selenomethionine; L-Selenomethioninum; MSE; Selenium methionine; Selenium-L-methionine; Seleno-D; L-methionine; Seleno-DL-methionine; Seleno-L-methionine; Selenomethionine Se 75; SeMet; Sethotope   		None	None	None	4.55333	5.305	4.122	4.405	5.65067	6.222	4.68275	4.1635	3.46033	4.0715	5.666	5.099	5.077	3.619	3.8635	3.596	5.4995	4.34033	
197.0118173_MZ	C4H7O7P	Un	1.0	None	None	None	None	Putative assignment. 1-acylglycerone 3-phosphate is found in the glycerophospholipid metabolism and ether lipid metabolism pathways. In the glycerophospholipid metabolism pathway, 1-acylglycerone 3-phosphate is created from glycerone phosphate, a reaction catalyzed by glyceronephosphate O-acyltransferase [EC:2.3.1.42]. 1-acylglycerone 3-phosphate is then converted to 1-acyl-sn-3-glycercol-phosphate or enters ether lipid metabolism. The conversion to 1-acyl-sn-3-glycercol-phosphate is catalyzed by 1-acylglycerone phosphate reductase [EC:1.1.1.101]. Within the ether lipid metabolism pathway, 1-acylglycerone 3-phosphate is converted to 1-alkyl-glycerone-3-phosphate through the action of alkyldihydroxyacetonephosphate synthase [EC:2.5.1.26].	1-Acyl-glycerone 3-phosphate; 1-Acylglycerone 3-phosphate; 1-Acylglycerone 3-phosphates; Acylglycerone phosphate		None	None	None	3.78833	4.62167	3.3505	4.14967	4.66533	3.157	4.73025	4.83	3.675	4.5265	4.321	4.89133	3.5485	3.53525	4.69125	3.8245	4.186	4.9755	
197.0793764_MZ	C12H22O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Dodecenoic acid or trans-Dodec-2-enoic acid	0		None	None	None	8.57625	8.25675	8.32725	8.40025	7.5765	8.475	8.919	7.47725	7.8145	7.75475	7.62525	8.06675	7.6225	7.552	8.00525	8.07575	7.79825	8.00125	
197.0977091_MZ	C12H22O2	Un	1.0	None	None	None	None	Putative assignment. 5-Dodecenoic acid or trans-Dodec-2-enoic acid	0		None	None	None	3.25633	4.45075	3.9005	4.816	4.18825	4.694	4.05875	2.91167	3.07633	3.14867	3.302	3.584	4.18667	3.66833	3.629	5.55525	4.48225	4.717	
197.1158429_MZ	C12H22O2	Un	1.0	None	None	None	None	Putative assignment. 5-Dodecenoic acid or trans-Dodec-2-enoic acid	0		None	None	None	5.381	4.93	4.37475	5.9355	4.9915	4.506	5.82425	3.90325	5.615	5.1395	5.44825	5.00767	4.25633	5.229	5.31833	5.7785	4.806	4.9475	
197.1173845_MZ	C12H22O2	Un	1.0	None	None	None	None	Putative assignment. 5-Dodecenoic acid or trans-Dodec-2-enoic acid	0		None	None	None	4.87667	4.0735	5.45367	4.57867	3.78025	4.066	5.5325	4.7905	4.11325	5.2095	4.49025	3.8305	3.6425	5.22533	5.496	5.1445	4.151	4.39275	
197.1193811_MZ	C12H22O2	Un	1.0	None	None	None	None	Putative assignment. 5-Dodecenoic acid or trans-Dodec-2-enoic acid	0		None	None	None	5.5705	5.063	4.859	5.13975	4.41325	5.658	6.39725	5.0135	5.3555	4.8935	6.00675	4.23025	3.705	4.67325	6.2155	5.46875	4.39725	5.7485	
197.1290858_MZ	C12H22O2	Un	1.0	None	None	None	None	Putative assignment. 5-Dodecenoic acid or trans-Dodec-2-enoic acid	0		None	None	None	5.548	5.60767	3.50833	6.7895	4.8245	5.705	4.06	3.8815	4.631	5.306	4.16533	5.363	5.574	4.11167	5.3675	4.4535	3.6875	5.73	
197.1293454_MZ	C12H22O2	Un	1.0	None	None	None	None	Putative assignment. 5-Dodecenoic acid or trans-Dodec-2-enoic acid	0		None	None	None	5.247	5.0775	5.91375	6.56167	3.09467	5.178	5.49725	5.247	5.187	5.33375	3.72567	3.883	4.71	5.383	3.08367	4.2245	5.80475	
198.0347559_MZ	C6H5N5O2	Un	1.0	None	None	None	None	Isoxanthopterin is a pteridine normally present in plasma, urine, and other bodily fluids also vary from normal concentrations in some disease states and also have diagnostic value. Pteridines' urinary concentrations seem to vary independently from each other and from normal values to yield a pattern of excreted pteridines that is diagnostic for different species, tissues, and tumor types. Intravenous or intramuscular administration of isoxanthopterin inhibits the growth rates of animal tumor models. Pteridin derivatives are a family of organic compound with very similar chemical structures which play an important biochemistry role. Pteridines metabolism and its regulation in normal and pathological conditions have not been extensively investigated due to the difficulty of their quantification. A significant decrease of isoxanthopterin has been determined in cancer patients. (PMID 15837549, 9800651). Xanthine dehydrogenase (XDH) is the enzymes responsible for the conversion of xanthine to uric acid. It requires the presence of the molybdenum cofactor for its proper functioning. XDH is reported to have additional functions, i.e., the conversion of pterin to isoxanthopterin, one of the steps the degradation pathway of 5,6,7,8-tetrahydrobiopterin (BH4). Isoxanthopterin is very low in some cases of hereditary xanthinuria (OMIM 278300) and molybdenum cofactor deficiency (OMIM 252150). (PMID: 8812740).	2-Amino-3H; 8H-pteridine-4; 7-dione; 2-Amino-4; 7-dihydroxypteridine; 2-Aminopteridine-4; 7-diol; Isoxanthopterin		None	None	None	2.5795	4.9155	1.5945	4.63733	4.85667	1.65	5.1495	3.38175	3.9505	3.42167	3.588	4.282	3.59825	4.4425	4.90925	3.45475	2.6695	4.65175	
198.0749526_MZ	C6H5N5O2	Un	1.0	None	None	None	None	Putative assignment. Isoxanthopterin is a pteridine normally present in plasma, urine, and other bodily fluids also vary from normal concentrations in some disease states and also have diagnostic value. Pteridines' urinary concentrations seem to vary independently from each other and from normal values to yield a pattern of excreted pteridines that is diagnostic for different species, tissues, and tumor types. Intravenous or intramuscular administration of isoxanthopterin inhibits the growth rates of animal tumor models. Pteridin derivatives are a family of organic compound with very similar chemical structures which play an important biochemistry role. Pteridines metabolism and its regulation in normal and pathological conditions have not been extensively investigated due to the difficulty of their quantification. A significant decrease of isoxanthopterin has been determined in cancer patients. (PMID 15837549, 9800651). Xanthine dehydrogenase (XDH) is the enzymes responsible for the conversion of xanthine to uric acid. It requires the presence of the molybdenum cofactor for its proper functioning. XDH is reported to have additional functions, i.e., the conversion of pterin to isoxanthopterin, one of the steps the degradation pathway of 5,6,7,8-tetrahydrobiopterin (BH4). Isoxanthopterin is very low in some cases of hereditary xanthinuria (OMIM 278300) and molybdenum cofactor deficiency (OMIM 252150). (PMID: 8812740).	2-Amino-3H; 8H-pteridine-4; 7-dione; 2-Amino-4; 7-dihydroxypteridine; 2-Aminopteridine-4; 7-diol; Isoxanthopterin		None	None	None	5.21275	5.38075	6.002	5.26225	5.04025	6.035	5.70375	6.17425	4.9975	5.0305	5.645	6.405	4.966	5.2385	6.34825	6.0185	5.766	5.73175	
198.0773901_MZ	C10H17NO3	Un	1.0	None	None	None	None	Putative assignment. Ecgonine methyl ester is a major metabolite of cocaine. It is generally not measured by HPLC because it is poorly detectable by UV, and its water solubility makes recovery from urine difficult. Using modified solid-phase extraction procedures, recoveries of 85% for ecgonine methyl ester could be obtained from urine. (PMID:1298401).	Methyl ecgonine                 		None	None	None	6.118	6.609	6.047	6.103	7.245	7.786	5.40175	6.655	5.52525	5.70433	5.17167	6.212	6.2155	4.9325	5.232	5.72825	5.45567	5.033	
198.0776374_MZ	C10H17NO3	Un	1.0	None	None	None	None	Putative assignment. Ecgonine methyl ester is a major metabolite of cocaine. It is generally not measured by HPLC because it is poorly detectable by UV, and its water solubility makes recovery from urine difficult. Using modified solid-phase extraction procedures, recoveries of 85% for ecgonine methyl ester could be obtained from urine. (PMID:1298401).	Methyl ecgonine                 		None	None	None	6.14233	5.84967	5.50867	6.7025	6.525	6.745	5.23067	5.974	5.57633	6.8375	6.6185	5.7065	4.925	4.85033	6.8685	5.72325	5.14333	6.5105	
199.1343097_MZ	C12H24O2	Un	1.0	None	None	None	None	Putative assignment. Lauric acid, or dodecanoic acid is the main fatty acid in coconut oil and in palm kernel oil, and is believed to have antimicrobial properties. It is a white, powdery solid with a faint odor of bay oil. Lauric acid, although slightly irritating to mucous membranes, has a very low toxicity and so is used in many soaps and shampoos.	1-Undecanecarboxylate; 1-Undecanecarboxylic acid; ABL; Aliphat No. 4; Dodecanoate; Dodecanoic acid; Dodecylate; Dodecylic acid; Edenor C 1298-100; Emery 651; Hystrene 9512; Kortacid 1299; Laurate; Lauric acid; Laurostearate; Laurostearic acid; Lunac L 70; Lunac L 98; N-Dodecanoate; N-Dodecanoic acid; Neo-Fat 12; Neo-Fat 12-43; Nissan NAA 122; Philacid 1200; Prifac 2920; Univol U 314; Vulvate; Vulvic acid  		None	None	None	7.59925	6.61325	6.164	5.95525	6.12925	7.526	7.2075	7.0555	6.6865	6.14567	6.829	6.60125	5.01767	6.3305	6.1915	5.69775	5.034	6.5295	
200.0568284_MZ	C10H19NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. Capryloylglycine or Valproylglycine	Capryloyl glycine; Capryloylglycine; Caprylylglycine; Lipacide C 8G; N-(1-Oxooctyl)-Glycine; N-(1-Oxooctyl)glycine; N-Octanoyl-Glycine; N-Octanoylglycine 		None	None	None	5.644	5.797	6.94633	2.3675	8.802	8.698	8.3755	2.282	7.00867	4.506	1.887	4.0275	5.367	
200.0600598_MZ	C10H19NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. Capryloylglycine or Valproylglycine	Capryloyl glycine; Capryloylglycine; Caprylylglycine; Lipacide C 8G; N-(1-Oxooctyl)-Glycine; N-(1-Oxooctyl)glycine; N-Octanoyl-Glycine; N-Octanoylglycine 		None	None	None	5.51675	6.02333	4.9205	6.08067	5.29725	6.528	4.30525	5.87525	4.9935	6.14933	5.15375	5.3215	5.632	4.96625	5.32825	5.186	3.86575	5.044	
200.9500960_MZ	C10H18O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Sebacic acid is a saturated, straight-chain naturally occurring dicarboxylic acid with 10 carbon atoms. Sebacic acid is a normal urinary acid. In patients with multiple acyl-CoA-dehydrogenase deficiency (MADD) or glutaric aciduria type II (GAII) are a group of metabolic disorders due to deficiency of either electron transfer flavoprotein or electron transfer flavoprotein ubiquinone oxidoreductase, biochemical data shows an increase in urine sebacic acid excretion. Sebacic acid is a white flake or powdered crystal slightly soluble in water that has been proposed as an alternative energy substrate in total parenteral nutrition. Sebacic Acid was named from the Latin sebaceus (tallow candle) or sebum (tallow) in reference to its use in the manufacture of candles. Sebacic Acid and its derivatives such as azelaic acid have a variety of industrial uses as plasticizers, lubricants, hydraulic fluids, cosmetics, candles, etc. It is used in the synthesis of polyamide and alkyd resins. It is also used as an intermediate for aromatics, antiseptics and painting materials. (PMID: 10556649, 1738216, 8442769, 12706375).	1; 10-Decanedioate; 1; 10-Decanedioic acid; 1; 8-Octanedicarboxylate; 1; 8-Octanedicarboxylic acid; 4; 7-Dioxosebacic acid; 4-Oxodecanedioate; 4-Oxodecanedioic acid; Acide sebacique; Decanedicarboxylic acid; Decanedioate; Decanedioic acid; Dicarboxylic acid C10; Ipomic acid; N-Decanedioate; N-Decanedioic acid; Sebacate; Sebacic acid; Sebacic acids; Sebacinsaeure; Sebacinsaure; Seracic acid       		None	None	None	5.641	5.282	7.025	6.49375	5.37125	6.68	4.547	6.03633	5.672	5.9755	5.27125	5.90875	5.71125	5.121	6.3685	7.00375	5.9585	3.323	
201.0434457_MZ	C10H18O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Sebacic acid is a saturated, straight-chain naturally occurring dicarboxylic acid with 10 carbon atoms. Sebacic acid is a normal urinary acid. In patients with multiple acyl-CoA-dehydrogenase deficiency (MADD) or glutaric aciduria type II (GAII) are a group of metabolic disorders due to deficiency of either electron transfer flavoprotein or electron transfer flavoprotein ubiquinone oxidoreductase, biochemical data shows an increase in urine sebacic acid excretion. Sebacic acid is a white flake or powdered crystal slightly soluble in water that has been proposed as an alternative energy substrate in total parenteral nutrition. Sebacic Acid was named from the Latin sebaceus (tallow candle) or sebum (tallow) in reference to its use in the manufacture of candles. Sebacic Acid and its derivatives such as azelaic acid have a variety of industrial uses as plasticizers, lubricants, hydraulic fluids, cosmetics, candles, etc. It is used in the synthesis of polyamide and alkyd resins. It is also used as an intermediate for aromatics, antiseptics and painting materials. (PMID: 10556649, 1738216, 8442769, 12706375).	1; 10-Decanedioate; 1; 10-Decanedioic acid; 1; 8-Octanedicarboxylate; 1; 8-Octanedicarboxylic acid; 4; 7-Dioxosebacic acid; 4-Oxodecanedioate; 4-Oxodecanedioic acid; Acide sebacique; Decanedicarboxylic acid; Decanedioate; Decanedioic acid; Dicarboxylic acid C10; Ipomic acid; N-Decanedioate; N-Decanedioic acid; Sebacate; Sebacic acid; Sebacic acids; Sebacinsaeure; Sebacinsaure; Seracic acid       		None	None	None	7.46	6.53025	5.90125	6.056	6.93175	5.773	6.767	6.91525	5.63025	5.137	6.86125	7.39375	6.87425	6.85675	7.34825	5.18325	5.27475	7.139	
201.0446790_MZ	C10H18O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Sebacic acid is a saturated, straight-chain naturally occurring dicarboxylic acid with 10 carbon atoms. Sebacic acid is a normal urinary acid. In patients with multiple acyl-CoA-dehydrogenase deficiency (MADD) or glutaric aciduria type II (GAII) are a group of metabolic disorders due to deficiency of either electron transfer flavoprotein or electron transfer flavoprotein ubiquinone oxidoreductase, biochemical data shows an increase in urine sebacic acid excretion. Sebacic acid is a white flake or powdered crystal slightly soluble in water that has been proposed as an alternative energy substrate in total parenteral nutrition. Sebacic Acid was named from the Latin sebaceus (tallow candle) or sebum (tallow) in reference to its use in the manufacture of candles. Sebacic Acid and its derivatives such as azelaic acid have a variety of industrial uses as plasticizers, lubricants, hydraulic fluids, cosmetics, candles, etc. It is used in the synthesis of polyamide and alkyd resins. It is also used as an intermediate for aromatics, antiseptics and painting materials. (PMID: 10556649, 1738216, 8442769, 12706375).	1; 10-Decanedioate; 1; 10-Decanedioic acid; 1; 8-Octanedicarboxylate; 1; 8-Octanedicarboxylic acid; 4; 7-Dioxosebacic acid; 4-Oxodecanedioate; 4-Oxodecanedioic acid; Acide sebacique; Decanedicarboxylic acid; Decanedioate; Decanedioic acid; Dicarboxylic acid C10; Ipomic acid; N-Decanedioate; N-Decanedioic acid; Sebacate; Sebacic acid; Sebacic acids; Sebacinsaeure; Sebacinsaure; Seracic acid       		None	None	None	6.35475	5.58933	3.9295	5.35067	5.62725	5.60625	5.5025	4.26025	4.35533	5.4645	6.0865	5.6685	5.8395	5.865	4.26867	4.6815	5.928	
201.0771846_MZ	C10H18O4	Un	1.0	None	None	None	None	Putative assignment. Sebacic acid is a saturated, straight-chain naturally occurring dicarboxylic acid with 10 carbon atoms. Sebacic acid is a normal urinary acid. In patients with multiple acyl-CoA-dehydrogenase deficiency (MADD) or glutaric aciduria type II (GAII) are a group of metabolic disorders due to deficiency of either electron transfer flavoprotein or electron transfer flavoprotein ubiquinone oxidoreductase, biochemical data shows an increase in urine sebacic acid excretion. Sebacic acid is a white flake or powdered crystal slightly soluble in water that has been proposed as an alternative energy substrate in total parenteral nutrition. Sebacic Acid was named from the Latin sebaceus (tallow candle) or sebum (tallow) in reference to its use in the manufacture of candles. Sebacic Acid and its derivatives such as azelaic acid have a variety of industrial uses as plasticizers, lubricants, hydraulic fluids, cosmetics, candles, etc. It is used in the synthesis of polyamide and alkyd resins. It is also used as an intermediate for aromatics, antiseptics and painting materials. (PMID: 10556649, 1738216, 8442769, 12706375).	1; 10-Decanedioate; 1; 10-Decanedioic acid; 1; 8-Octanedicarboxylate; 1; 8-Octanedicarboxylic acid; 4; 7-Dioxosebacic acid; 4-Oxodecanedioate; 4-Oxodecanedioic acid; Acide sebacique; Decanedicarboxylic acid; Decanedioate; Decanedioic acid; Dicarboxylic acid C10; Ipomic acid; N-Decanedioate; N-Decanedioic acid; Sebacate; Sebacic acid; Sebacic acids; Sebacinsaeure; Sebacinsaure; Seracic acid       		None	None	None	5.2625	3.5405	3.591	2.6945	3.505	5.15625	4.40867	5.601	3.8305	4.976	3.09	2.515	4.8895	6.5935	3.005	2.803	6.1105	
201.1132868_MZ	C10H18O4	Un	1.0	None	None	None	None	Sebacic acid is a saturated, straight-chain naturally occurring dicarboxylic acid with 10 carbon atoms. Sebacic acid is a normal urinary acid. In patients with multiple acyl-CoA-dehydrogenase deficiency (MADD) or glutaric aciduria type II (GAII) are a group of metabolic disorders due to deficiency of either electron transfer flavoprotein or electron transfer flavoprotein ubiquinone oxidoreductase, biochemical data shows an increase in urine sebacic acid excretion. Sebacic acid is a white flake or powdered crystal slightly soluble in water that has been proposed as an alternative energy substrate in total parenteral nutrition. Sebacic Acid was named from the Latin sebaceus (tallow candle) or sebum (tallow) in reference to its use in the manufacture of candles. Sebacic Acid and its derivatives such as azelaic acid have a variety of industrial uses as plasticizers, lubricants, hydraulic fluids, cosmetics, candles, etc. It is used in the synthesis of polyamide and alkyd resins. It is also used as an intermediate for aromatics, antiseptics and painting materials. (PMID: 10556649, 1738216, 8442769, 12706375).	1; 10-Decanedioate; 1; 10-Decanedioic acid; 1; 8-Octanedicarboxylate; 1; 8-Octanedicarboxylic acid; 4; 7-Dioxosebacic acid; 4-Oxodecanedioate; 4-Oxodecanedioic acid; Acide sebacique; Decanedicarboxylic acid; Decanedioate; Decanedioic acid; Dicarboxylic acid C10; Ipomic acid; N-Decanedioate; N-Decanedioic acid; Sebacate; Sebacic acid; Sebacic acids; Sebacinsaeure; Sebacinsaure; Seracic acid       		None	None	None	7.58075	6.1485	5.91725	6.27267	6.77	8.162	6.92675	8.18025	7.056	6.342	5.7495	7.5255	4.4045	5.61025	8.072	5.92775	5.34625	7.261	
201.1219679_MZ	C10H18O4	Un	1.0	None	None	None	None	Sebacic acid is a saturated, straight-chain naturally occurring dicarboxylic acid with 10 carbon atoms. Sebacic acid is a normal urinary acid. In patients with multiple acyl-CoA-dehydrogenase deficiency (MADD) or glutaric aciduria type II (GAII) are a group of metabolic disorders due to deficiency of either electron transfer flavoprotein or electron transfer flavoprotein ubiquinone oxidoreductase, biochemical data shows an increase in urine sebacic acid excretion. Sebacic acid is a white flake or powdered crystal slightly soluble in water that has been proposed as an alternative energy substrate in total parenteral nutrition. Sebacic Acid was named from the Latin sebaceus (tallow candle) or sebum (tallow) in reference to its use in the manufacture of candles. Sebacic Acid and its derivatives such as azelaic acid have a variety of industrial uses as plasticizers, lubricants, hydraulic fluids, cosmetics, candles, etc. It is used in the synthesis of polyamide and alkyd resins. It is also used as an intermediate for aromatics, antiseptics and painting materials. (PMID: 10556649, 1738216, 8442769, 12706375).	1; 10-Decanedioate; 1; 10-Decanedioic acid; 1; 8-Octanedicarboxylate; 1; 8-Octanedicarboxylic acid; 4; 7-Dioxosebacic acid; 4-Oxodecanedioate; 4-Oxodecanedioic acid; Acide sebacique; Decanedicarboxylic acid; Decanedioate; Decanedioic acid; Dicarboxylic acid C10; Ipomic acid; N-Decanedioate; N-Decanedioic acid; Sebacate; Sebacic acid; Sebacic acids; Sebacinsaeure; Sebacinsaure; Seracic acid       		None	None	None	2.65367	2.9515	3.19633	4.444	0.2	3.457	3.01867	3.49775	2.88433	5.85275	4.38375	2.89833	4.912	2.69467	5.59067	3.596	3.71067	5.04275	
202.0294140_MZ	C9H17NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. L-Acetylcarnitine is an acetic acid ester of carnitine that facilitates movement of acetyl CoA into the matrices of mammalian mitochondria during the oxidation of fatty acids. In addition to his metabolic role, acetyl-L-carnitine (ALC) posses unique neuroprotective, neuromodulatory, and neurotrophic properties this may play an important role in counteracting various disease processes. (PubMed ID 15363640).	(+-)-Acetylcarnitine; (-)-Acetylcarnitine; (R)-Acetylcarnitine; Acetyl-carnitine; Acetyl-L-(-)-carnitine; Acetyl-L-carnitine; Acetylcarnitine; ALCAR; L-Acetylcarnitine; L-Carnitine acetyl ester; L-O-Acetylcarnitine; Levocarnitine acetyl; Nicetile; O-Acetyl-L-carnitine; O-Acetylcarnitine          		None	None	None	7.7155	8.107	4.84467	7.541	4.78533	7.271	6.16233	8.4535	7.1455	7.361	8.075	4.95167	6.625	5.499	6.428	4.01975	5.2375	5.66267	
202.0724345_MZ	C9H17NO4	Un	1.0	None	None	None	None	Putative assignment. L-Acetylcarnitine is an acetic acid ester of carnitine that facilitates movement of acetyl CoA into the matrices of mammalian mitochondria during the oxidation of fatty acids. In addition to his metabolic role, acetyl-L-carnitine (ALC) posses unique neuroprotective, neuromodulatory, and neurotrophic properties this may play an important role in counteracting various disease processes. (PubMed ID 15363640).	(+-)-Acetylcarnitine; (-)-Acetylcarnitine; (R)-Acetylcarnitine; Acetyl-carnitine; Acetyl-L-(-)-carnitine; Acetyl-L-carnitine; Acetylcarnitine; ALCAR; L-Acetylcarnitine; L-Carnitine acetyl ester; L-O-Acetylcarnitine; Levocarnitine acetyl; Nicetile; O-Acetyl-L-carnitine; O-Acetylcarnitine          		None	None	None	3.97025	2.858	3.12633	2.596	9.5925	3.437	3.274	2.537	1.825	1.6285	6.548	2.924	0.169	0.866	4.069	7.345	1.80033	
202.1016592_MZ	C9H17NO4	Un	1.0	None	None	None	None	L-Acetylcarnitine is an acetic acid ester of carnitine that facilitates movement of acetyl CoA into the matrices of mammalian mitochondria during the oxidation of fatty acids. In addition to his metabolic role, acetyl-L-carnitine (ALC) posses unique neuroprotective, neuromodulatory, and neurotrophic properties this may play an important role in counteracting various disease processes. (PubMed ID 15363640).	(+-)-Acetylcarnitine; (-)-Acetylcarnitine; (R)-Acetylcarnitine; Acetyl-carnitine; Acetyl-L-(-)-carnitine; Acetyl-L-carnitine; Acetylcarnitine; ALCAR; L-Acetylcarnitine; L-Carnitine acetyl ester; L-O-Acetylcarnitine; Levocarnitine acetyl; Nicetile; O-Acetyl-L-carnitine; O-Acetylcarnitine          		None	None	None	3.807	7.183	3.572	3.9265	2.30467	2.496	2.75367	2.4065	1.925	3.633	4.097	3.448	1.631	3.796	
203.0826658_MZ	C11H12N2O2	Un	1.0	None	None	None	None	Tryptophan is an essential amino acid which is the precursor of serotonin. Serotonin is a brain neurotransmitter, platelet clotting factor and neurohormone found in organs throughout the body. Metabolism of tryptophan to serotonin requires nutrients such as vitamin B6, niacin and glutathione. Niacin is an important metabolite of tryptophan. High corn or other tryptophan-deficient diets can cause pellagra, which is a niacin-tryptophan deficiency disease with symptoms of dermatitis, diarrhea and dementia. Inborn errors of tryptophan metabolism exist where a tumor (carcinoid) makes excess serotonin. Hartnup's disease is a disease where tryptophan and other amino acids are not absorbed properly. Tryptophan supplements may be useful in each condition, in carcinoid replacing the over-metabolized nutrient and in Hartnup's supplementing a malabsorbed nutrient. Some disorders of excess tryptophan in the blood may contribute to mental retardation. Assessment of tryptophan deficiency is done through studying excretion of tryptophan metabolites in the urine or blood. Blood may be the most sensitive test because the amino acid tryptophan is transported in a unique way. Increased urination of tryptophan fragments correlates with increased tryptophan degradation, which occurs with oral contraception, depression, mental retardation, hypertension and anxiety states. The requirement for tryptophan and protein decreases with age. Adults' minimum daily requirement is 3 mg/kg/day or about 200 mg a day. This may be an underestimation, for there are 400 mg of tryptophan in just a cup of wheat germ. A cup of low fat cottage cheese contains 300 mg of tryptophan and chicken and turkey contain up to 600 mg per pound. (http://www.dcnutrition.com).	(-)-tryptophan; (2S)-2-amino-3-(1H-indol-3-yl)propanoate; (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid; (L)-tryptophan; (S)-1H-Indole-3-alanine; (S)-2-Amino-3-(3-indolyl)propionic acid; (S)-a-Amino-1H-indole-3-propanoate; (S)-a-Amino-1H-indole-3-propanoic acid; (S)-a-amino-b-indolepropionate; (S)-a-amino-b-indolepropionic acid; (S)-a-Aminoindole-3-propionate; (S)-a-Aminoindole-3-propionic acid; (S)-alpha-Amino-1H-indole-3-propanoate; (S)-alpha-Amino-1H-indole-3-propanoic acid; (S)-alpha-Amino-beta-(3-indolyl)-propionic acid; (S)-alpha-amino-beta-indolepropionate; (S)-alpha-amino-beta-indolepropionic acid; (S)-alpha-Aminoindole-3-propionate; (S)-alpha-Aminoindole-3-propionic acid; (S)-tryptophan; 1-beta-3-Indolylalanine; 1beta-3-Indolylalanine; 1H-Indole-3-Alanine; 2-Amino-3-indolylpropanoate; 2-Amino-3-indolylpropanoic acid; 3-(1H-Indol-3-yl)-L-Alanine; 3-Indol-3-ylalanine; alpha'-Amino-3-indolepropionic acid; alpha-Aminoindole-3-propionic acid; Ardeytropin; H-TRP-oh; Indole-3-alanine; Kalma; L-(-)-Tryptophan; L-alpha-Amino-3-indolepropionic acid		None	None	None	10.1648	9.0175	11.0433	9.46825	8.5475	10.207	10.0173	10.6858	9.14225	8.88975	9.71775	10.2577	8.8725	9.42025	10.6243	10.0625	10.5977	9.42525	
203.0834481_MZ	C11H12N2O2	Un	1.0	None	None	None	None	Tryptophan is an essential amino acid which is the precursor of serotonin. Serotonin is a brain neurotransmitter, platelet clotting factor and neurohormone found in organs throughout the body. Metabolism of tryptophan to serotonin requires nutrients such as vitamin B6, niacin and glutathione. Niacin is an important metabolite of tryptophan. High corn or other tryptophan-deficient diets can cause pellagra, which is a niacin-tryptophan deficiency disease with symptoms of dermatitis, diarrhea and dementia. Inborn errors of tryptophan metabolism exist where a tumor (carcinoid) makes excess serotonin. Hartnup's disease is a disease where tryptophan and other amino acids are not absorbed properly. Tryptophan supplements may be useful in each condition, in carcinoid replacing the over-metabolized nutrient and in Hartnup's supplementing a malabsorbed nutrient. Some disorders of excess tryptophan in the blood may contribute to mental retardation. Assessment of tryptophan deficiency is done through studying excretion of tryptophan metabolites in the urine or blood. Blood may be the most sensitive test because the amino acid tryptophan is transported in a unique way. Increased urination of tryptophan fragments correlates with increased tryptophan degradation, which occurs with oral contraception, depression, mental retardation, hypertension and anxiety states. The requirement for tryptophan and protein decreases with age. Adults' minimum daily requirement is 3 mg/kg/day or about 200 mg a day. This may be an underestimation, for there are 400 mg of tryptophan in just a cup of wheat germ. A cup of low fat cottage cheese contains 300 mg of tryptophan and chicken and turkey contain up to 600 mg per pound. (http://www.dcnutrition.com).	(-)-tryptophan; (2S)-2-amino-3-(1H-indol-3-yl)propanoate; (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid; (L)-tryptophan; (S)-1H-Indole-3-alanine; (S)-2-Amino-3-(3-indolyl)propionic acid; (S)-a-Amino-1H-indole-3-propanoate; (S)-a-Amino-1H-indole-3-propanoic acid; (S)-a-amino-b-indolepropionate; (S)-a-amino-b-indolepropionic acid; (S)-a-Aminoindole-3-propionate; (S)-a-Aminoindole-3-propionic acid; (S)-alpha-Amino-1H-indole-3-propanoate; (S)-alpha-Amino-1H-indole-3-propanoic acid; (S)-alpha-Amino-beta-(3-indolyl)-propionic acid; (S)-alpha-amino-beta-indolepropionate; (S)-alpha-amino-beta-indolepropionic acid; (S)-alpha-Aminoindole-3-propionate; (S)-alpha-Aminoindole-3-propionic acid; (S)-tryptophan; 1-beta-3-Indolylalanine; 1beta-3-Indolylalanine; 1H-Indole-3-Alanine; 2-Amino-3-indolylpropanoate; 2-Amino-3-indolylpropanoic acid; 3-(1H-Indol-3-yl)-L-Alanine; 3-Indol-3-ylalanine; alpha'-Amino-3-indolepropionic acid; alpha-Aminoindole-3-propionic acid; Ardeytropin; H-TRP-oh; Indole-3-alanine; Kalma; L-(-)-Tryptophan; L-alpha-Amino-3-indolepropionic acid		None	None	None	5.648	3.92167	4.899	5.32	4.02225	3.27133	3.81	5.28567	4.142	4.061	5.9915	4.681	5.309	2.98333	3.79433	3.844	
203.0838952_MZ	C11H12N2O2	Un	1.0	None	None	None	None	Tryptophan is an essential amino acid which is the precursor of serotonin. Serotonin is a brain neurotransmitter, platelet clotting factor and neurohormone found in organs throughout the body. Metabolism of tryptophan to serotonin requires nutrients such as vitamin B6, niacin and glutathione. Niacin is an important metabolite of tryptophan. High corn or other tryptophan-deficient diets can cause pellagra, which is a niacin-tryptophan deficiency disease with symptoms of dermatitis, diarrhea and dementia. Inborn errors of tryptophan metabolism exist where a tumor (carcinoid) makes excess serotonin. Hartnup's disease is a disease where tryptophan and other amino acids are not absorbed properly. Tryptophan supplements may be useful in each condition, in carcinoid replacing the over-metabolized nutrient and in Hartnup's supplementing a malabsorbed nutrient. Some disorders of excess tryptophan in the blood may contribute to mental retardation. Assessment of tryptophan deficiency is done through studying excretion of tryptophan metabolites in the urine or blood. Blood may be the most sensitive test because the amino acid tryptophan is transported in a unique way. Increased urination of tryptophan fragments correlates with increased tryptophan degradation, which occurs with oral contraception, depression, mental retardation, hypertension and anxiety states. The requirement for tryptophan and protein decreases with age. Adults' minimum daily requirement is 3 mg/kg/day or about 200 mg a day. This may be an underestimation, for there are 400 mg of tryptophan in just a cup of wheat germ. A cup of low fat cottage cheese contains 300 mg of tryptophan and chicken and turkey contain up to 600 mg per pound. (http://www.dcnutrition.com).	(-)-tryptophan; (2S)-2-amino-3-(1H-indol-3-yl)propanoate; (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid; (L)-tryptophan; (S)-1H-Indole-3-alanine; (S)-2-Amino-3-(3-indolyl)propionic acid; (S)-a-Amino-1H-indole-3-propanoate; (S)-a-Amino-1H-indole-3-propanoic acid; (S)-a-amino-b-indolepropionate; (S)-a-amino-b-indolepropionic acid; (S)-a-Aminoindole-3-propionate; (S)-a-Aminoindole-3-propionic acid; (S)-alpha-Amino-1H-indole-3-propanoate; (S)-alpha-Amino-1H-indole-3-propanoic acid; (S)-alpha-Amino-beta-(3-indolyl)-propionic acid; (S)-alpha-amino-beta-indolepropionate; (S)-alpha-amino-beta-indolepropionic acid; (S)-alpha-Aminoindole-3-propionate; (S)-alpha-Aminoindole-3-propionic acid; (S)-tryptophan; 1-beta-3-Indolylalanine; 1beta-3-Indolylalanine; 1H-Indole-3-Alanine; 2-Amino-3-indolylpropanoate; 2-Amino-3-indolylpropanoic acid; 3-(1H-Indol-3-yl)-L-Alanine; 3-Indol-3-ylalanine; alpha'-Amino-3-indolepropionic acid; alpha-Aminoindole-3-propionic acid; Ardeytropin; H-TRP-oh; Indole-3-alanine; Kalma; L-(-)-Tryptophan; L-alpha-Amino-3-indolepropionic acid		None	None	None	4.517	4.4225	3.45225	4.5285	5.1665	4.318	4.018	4.2695	4.403	4.442	4.7625	4.6055	4.93375	4.16475	4.41075	4.04225	4.24725	4.7155	
203.0925160_MZ	C11H12N2O2	Un	1.0	None	None	None	None	Tryptophan is an essential amino acid which is the precursor of serotonin. Serotonin is a brain neurotransmitter, platelet clotting factor and neurohormone found in organs throughout the body. Metabolism of tryptophan to serotonin requires nutrients such as vitamin B6, niacin and glutathione. Niacin is an important metabolite of tryptophan. High corn or other tryptophan-deficient diets can cause pellagra, which is a niacin-tryptophan deficiency disease with symptoms of dermatitis, diarrhea and dementia. Inborn errors of tryptophan metabolism exist where a tumor (carcinoid) makes excess serotonin. Hartnup's disease is a disease where tryptophan and other amino acids are not absorbed properly. Tryptophan supplements may be useful in each condition, in carcinoid replacing the over-metabolized nutrient and in Hartnup's supplementing a malabsorbed nutrient. Some disorders of excess tryptophan in the blood may contribute to mental retardation. Assessment of tryptophan deficiency is done through studying excretion of tryptophan metabolites in the urine or blood. Blood may be the most sensitive test because the amino acid tryptophan is transported in a unique way. Increased urination of tryptophan fragments correlates with increased tryptophan degradation, which occurs with oral contraception, depression, mental retardation, hypertension and anxiety states. The requirement for tryptophan and protein decreases with age. Adults' minimum daily requirement is 3 mg/kg/day or about 200 mg a day. This may be an underestimation, for there are 400 mg of tryptophan in just a cup of wheat germ. A cup of low fat cottage cheese contains 300 mg of tryptophan and chicken and turkey contain up to 600 mg per pound. (http://www.dcnutrition.com).	(-)-tryptophan; (2S)-2-amino-3-(1H-indol-3-yl)propanoate; (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid; (L)-tryptophan; (S)-1H-Indole-3-alanine; (S)-2-Amino-3-(3-indolyl)propionic acid; (S)-a-Amino-1H-indole-3-propanoate; (S)-a-Amino-1H-indole-3-propanoic acid; (S)-a-amino-b-indolepropionate; (S)-a-amino-b-indolepropionic acid; (S)-a-Aminoindole-3-propionate; (S)-a-Aminoindole-3-propionic acid; (S)-alpha-Amino-1H-indole-3-propanoate; (S)-alpha-Amino-1H-indole-3-propanoic acid; (S)-alpha-Amino-beta-(3-indolyl)-propionic acid; (S)-alpha-amino-beta-indolepropionate; (S)-alpha-amino-beta-indolepropionic acid; (S)-alpha-Aminoindole-3-propionate; (S)-alpha-Aminoindole-3-propionic acid; (S)-tryptophan; 1-beta-3-Indolylalanine; 1beta-3-Indolylalanine; 1H-Indole-3-Alanine; 2-Amino-3-indolylpropanoate; 2-Amino-3-indolylpropanoic acid; 3-(1H-Indol-3-yl)-L-Alanine; 3-Indol-3-ylalanine; alpha'-Amino-3-indolepropionic acid; alpha-Aminoindole-3-propionic acid; Ardeytropin; H-TRP-oh; Indole-3-alanine; Kalma; L-(-)-Tryptophan; L-alpha-Amino-3-indolepropionic acid		None	None	None	4.44233	4.255	4.31367	3.13	2.70933	4.058	5.621	5.012	5.907	4.4185	5.568	3.223	2.31767	4.134	6.7855	2.9965	5.02633	
203.0925274_MZ	C11H12N2O2	Un	1.0	None	None	None	None	Tryptophan is an essential amino acid which is the precursor of serotonin. Serotonin is a brain neurotransmitter, platelet clotting factor and neurohormone found in organs throughout the body. Metabolism of tryptophan to serotonin requires nutrients such as vitamin B6, niacin and glutathione. Niacin is an important metabolite of tryptophan. High corn or other tryptophan-deficient diets can cause pellagra, which is a niacin-tryptophan deficiency disease with symptoms of dermatitis, diarrhea and dementia. Inborn errors of tryptophan metabolism exist where a tumor (carcinoid) makes excess serotonin. Hartnup's disease is a disease where tryptophan and other amino acids are not absorbed properly. Tryptophan supplements may be useful in each condition, in carcinoid replacing the over-metabolized nutrient and in Hartnup's supplementing a malabsorbed nutrient. Some disorders of excess tryptophan in the blood may contribute to mental retardation. Assessment of tryptophan deficiency is done through studying excretion of tryptophan metabolites in the urine or blood. Blood may be the most sensitive test because the amino acid tryptophan is transported in a unique way. Increased urination of tryptophan fragments correlates with increased tryptophan degradation, which occurs with oral contraception, depression, mental retardation, hypertension and anxiety states. The requirement for tryptophan and protein decreases with age. Adults' minimum daily requirement is 3 mg/kg/day or about 200 mg a day. This may be an underestimation, for there are 400 mg of tryptophan in just a cup of wheat germ. A cup of low fat cottage cheese contains 300 mg of tryptophan and chicken and turkey contain up to 600 mg per pound. (http://www.dcnutrition.com).	(-)-tryptophan; (2S)-2-amino-3-(1H-indol-3-yl)propanoate; (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid; (L)-tryptophan; (S)-1H-Indole-3-alanine; (S)-2-Amino-3-(3-indolyl)propionic acid; (S)-a-Amino-1H-indole-3-propanoate; (S)-a-Amino-1H-indole-3-propanoic acid; (S)-a-amino-b-indolepropionate; (S)-a-amino-b-indolepropionic acid; (S)-a-Aminoindole-3-propionate; (S)-a-Aminoindole-3-propionic acid; (S)-alpha-Amino-1H-indole-3-propanoate; (S)-alpha-Amino-1H-indole-3-propanoic acid; (S)-alpha-Amino-beta-(3-indolyl)-propionic acid; (S)-alpha-amino-beta-indolepropionate; (S)-alpha-amino-beta-indolepropionic acid; (S)-alpha-Aminoindole-3-propionate; (S)-alpha-Aminoindole-3-propionic acid; (S)-tryptophan; 1-beta-3-Indolylalanine; 1beta-3-Indolylalanine; 1H-Indole-3-Alanine; 2-Amino-3-indolylpropanoate; 2-Amino-3-indolylpropanoic acid; 3-(1H-Indol-3-yl)-L-Alanine; 3-Indol-3-ylalanine; alpha'-Amino-3-indolepropionic acid; alpha-Aminoindole-3-propionic acid; Ardeytropin; H-TRP-oh; Indole-3-alanine; Kalma; L-(-)-Tryptophan; L-alpha-Amino-3-indolepropionic acid		None	None	None	5.10233	3.797	4.52775	4.36433	3.3385	6.17175	4.74825	5.09567	5.5885	5.53567	3.9675	4.137	5.5315	7.5775	3.1075	2.878	5.99567	
203.0926350_MZ	C11H12N2O2	Un	1.0	None	None	None	None	Tryptophan is an essential amino acid which is the precursor of serotonin. Serotonin is a brain neurotransmitter, platelet clotting factor and neurohormone found in organs throughout the body. Metabolism of tryptophan to serotonin requires nutrients such as vitamin B6, niacin and glutathione. Niacin is an important metabolite of tryptophan. High corn or other tryptophan-deficient diets can cause pellagra, which is a niacin-tryptophan deficiency disease with symptoms of dermatitis, diarrhea and dementia. Inborn errors of tryptophan metabolism exist where a tumor (carcinoid) makes excess serotonin. Hartnup's disease is a disease where tryptophan and other amino acids are not absorbed properly. Tryptophan supplements may be useful in each condition, in carcinoid replacing the over-metabolized nutrient and in Hartnup's supplementing a malabsorbed nutrient. Some disorders of excess tryptophan in the blood may contribute to mental retardation. Assessment of tryptophan deficiency is done through studying excretion of tryptophan metabolites in the urine or blood. Blood may be the most sensitive test because the amino acid tryptophan is transported in a unique way. Increased urination of tryptophan fragments correlates with increased tryptophan degradation, which occurs with oral contraception, depression, mental retardation, hypertension and anxiety states. The requirement for tryptophan and protein decreases with age. Adults' minimum daily requirement is 3 mg/kg/day or about 200 mg a day. This may be an underestimation, for there are 400 mg of tryptophan in just a cup of wheat germ. A cup of low fat cottage cheese contains 300 mg of tryptophan and chicken and turkey contain up to 600 mg per pound. (http://www.dcnutrition.com).	(-)-tryptophan; (2S)-2-amino-3-(1H-indol-3-yl)propanoate; (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid; (L)-tryptophan; (S)-1H-Indole-3-alanine; (S)-2-Amino-3-(3-indolyl)propionic acid; (S)-a-Amino-1H-indole-3-propanoate; (S)-a-Amino-1H-indole-3-propanoic acid; (S)-a-amino-b-indolepropionate; (S)-a-amino-b-indolepropionic acid; (S)-a-Aminoindole-3-propionate; (S)-a-Aminoindole-3-propionic acid; (S)-alpha-Amino-1H-indole-3-propanoate; (S)-alpha-Amino-1H-indole-3-propanoic acid; (S)-alpha-Amino-beta-(3-indolyl)-propionic acid; (S)-alpha-amino-beta-indolepropionate; (S)-alpha-amino-beta-indolepropionic acid; (S)-alpha-Aminoindole-3-propionate; (S)-alpha-Aminoindole-3-propionic acid; (S)-tryptophan; 1-beta-3-Indolylalanine; 1beta-3-Indolylalanine; 1H-Indole-3-Alanine; 2-Amino-3-indolylpropanoate; 2-Amino-3-indolylpropanoic acid; 3-(1H-Indol-3-yl)-L-Alanine; 3-Indol-3-ylalanine; alpha'-Amino-3-indolepropionic acid; alpha-Aminoindole-3-propionic acid; Ardeytropin; H-TRP-oh; Indole-3-alanine; Kalma; L-(-)-Tryptophan; L-alpha-Amino-3-indolepropionic acid		None	None	None	4.559	4.0885	5.2175	2.872	3.208	5.75833	5.787	5.9385	4.286	5.653	3.611	3.072	4.7765	6.9805	2.9905	2.993	6.3035	
203.1280599_MZ	C11H12N2O2	Un	1.0	None	None	None	None	Putative assignment. Tryptophan is an essential amino acid which is the precursor of serotonin. Serotonin is a brain neurotransmitter, platelet clotting factor and neurohormone found in organs throughout the body. Metabolism of tryptophan to serotonin requires nutrients such as vitamin B6, niacin and glutathione. Niacin is an important metabolite of tryptophan. High corn or other tryptophan-deficient diets can cause pellagra, which is a niacin-tryptophan deficiency disease with symptoms of dermatitis, diarrhea and dementia. Inborn errors of tryptophan metabolism exist where a tumor (carcinoid) makes excess serotonin. Hartnup's disease is a disease where tryptophan and other amino acids are not absorbed properly. Tryptophan supplements may be useful in each condition, in carcinoid replacing the over-metabolized nutrient and in Hartnup's supplementing a malabsorbed nutrient. Some disorders of excess tryptophan in the blood may contribute to mental retardation. Assessment of tryptophan deficiency is done through studying excretion of tryptophan metabolites in the urine or blood. Blood may be the most sensitive test because the amino acid tryptophan is transported in a unique way. Increased urination of tryptophan fragments correlates with increased tryptophan degradation, which occurs with oral contraception, depression, mental retardation, hypertension and anxiety states. The requirement for tryptophan and protein decreases with age. Adults' minimum daily requirement is 3 mg/kg/day or about 200 mg a day. This may be an underestimation, for there are 400 mg of tryptophan in just a cup of wheat germ. A cup of low fat cottage cheese contains 300 mg of tryptophan and chicken and turkey contain up to 600 mg per pound. (http://www.dcnutrition.com).	(-)-tryptophan; (2S)-2-amino-3-(1H-indol-3-yl)propanoate; (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid; (L)-tryptophan; (S)-1H-Indole-3-alanine; (S)-2-Amino-3-(3-indolyl)propionic acid; (S)-a-Amino-1H-indole-3-propanoate; (S)-a-Amino-1H-indole-3-propanoic acid; (S)-a-amino-b-indolepropionate; (S)-a-amino-b-indolepropionic acid; (S)-a-Aminoindole-3-propionate; (S)-a-Aminoindole-3-propionic acid; (S)-alpha-Amino-1H-indole-3-propanoate; (S)-alpha-Amino-1H-indole-3-propanoic acid; (S)-alpha-Amino-beta-(3-indolyl)-propionic acid; (S)-alpha-amino-beta-indolepropionate; (S)-alpha-amino-beta-indolepropionic acid; (S)-alpha-Aminoindole-3-propionate; (S)-alpha-Aminoindole-3-propionic acid; (S)-tryptophan; 1-beta-3-Indolylalanine; 1beta-3-Indolylalanine; 1H-Indole-3-Alanine; 2-Amino-3-indolylpropanoate; 2-Amino-3-indolylpropanoic acid; 3-(1H-Indol-3-yl)-L-Alanine; 3-Indol-3-ylalanine; alpha'-Amino-3-indolepropionic acid; alpha-Aminoindole-3-propionic acid; Ardeytropin; H-TRP-oh; Indole-3-alanine; Kalma; L-(-)-Tryptophan; L-alpha-Amino-3-indolepropionic acid		None	None	None	4.803	2.172	3.656	4.015	1.85533	3.343	4.78567	3.353	3.618	3.287	3.34867	2.38833	3.075	2.765	4.2115	3.6015	3.13567	
203.1447145_MZ	C11H12N2O2	Un	1.0	None	None	None	None	Putative assignment. Tryptophan is an essential amino acid which is the precursor of serotonin. Serotonin is a brain neurotransmitter, platelet clotting factor and neurohormone found in organs throughout the body. Metabolism of tryptophan to serotonin requires nutrients such as vitamin B6, niacin and glutathione. Niacin is an important metabolite of tryptophan. High corn or other tryptophan-deficient diets can cause pellagra, which is a niacin-tryptophan deficiency disease with symptoms of dermatitis, diarrhea and dementia. Inborn errors of tryptophan metabolism exist where a tumor (carcinoid) makes excess serotonin. Hartnup's disease is a disease where tryptophan and other amino acids are not absorbed properly. Tryptophan supplements may be useful in each condition, in carcinoid replacing the over-metabolized nutrient and in Hartnup's supplementing a malabsorbed nutrient. Some disorders of excess tryptophan in the blood may contribute to mental retardation. Assessment of tryptophan deficiency is done through studying excretion of tryptophan metabolites in the urine or blood. Blood may be the most sensitive test because the amino acid tryptophan is transported in a unique way. Increased urination of tryptophan fragments correlates with increased tryptophan degradation, which occurs with oral contraception, depression, mental retardation, hypertension and anxiety states. The requirement for tryptophan and protein decreases with age. Adults' minimum daily requirement is 3 mg/kg/day or about 200 mg a day. This may be an underestimation, for there are 400 mg of tryptophan in just a cup of wheat germ. A cup of low fat cottage cheese contains 300 mg of tryptophan and chicken and turkey contain up to 600 mg per pound. (http://www.dcnutrition.com).	(-)-tryptophan; (2S)-2-amino-3-(1H-indol-3-yl)propanoate; (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid; (L)-tryptophan; (S)-1H-Indole-3-alanine; (S)-2-Amino-3-(3-indolyl)propionic acid; (S)-a-Amino-1H-indole-3-propanoate; (S)-a-Amino-1H-indole-3-propanoic acid; (S)-a-amino-b-indolepropionate; (S)-a-amino-b-indolepropionic acid; (S)-a-Aminoindole-3-propionate; (S)-a-Aminoindole-3-propionic acid; (S)-alpha-Amino-1H-indole-3-propanoate; (S)-alpha-Amino-1H-indole-3-propanoic acid; (S)-alpha-Amino-beta-(3-indolyl)-propionic acid; (S)-alpha-amino-beta-indolepropionate; (S)-alpha-amino-beta-indolepropionic acid; (S)-alpha-Aminoindole-3-propionate; (S)-alpha-Aminoindole-3-propionic acid; (S)-tryptophan; 1-beta-3-Indolylalanine; 1beta-3-Indolylalanine; 1H-Indole-3-Alanine; 2-Amino-3-indolylpropanoate; 2-Amino-3-indolylpropanoic acid; 3-(1H-Indol-3-yl)-L-Alanine; 3-Indol-3-ylalanine; alpha'-Amino-3-indolepropionic acid; alpha-Aminoindole-3-propionic acid; Ardeytropin; H-TRP-oh; Indole-3-alanine; Kalma; L-(-)-Tryptophan; L-alpha-Amino-3-indolepropionic acid		None	None	None	4.938	2.92067	3.158	1.2755	2.323	9.243	4.5665	4.302	2.87975	5.158	7.39467	2.32633	6.90533	4.50275	5.84533	2.85425	4.9875	3.69467	
204.0486487_MZ	C11H11NO3	Un	1.0	None	None	None	None	Indolelactic acid or 5-Methoxyindoleacetate or Cinnamoylglycine	(+)-2-hydroxy-3-indol-3-yl-propionate; (+)-2-hydroxy-3-indol-3-yl-propionic acid; (+)-a-hydroxy-1H-indole-3-propanoate; (+)-a-hydroxy-1H-indole-3-propanoic acid; (+)-a-hydroxy-1H-indole-3-propionate; (+)-a-hydroxy-1H-indole-3-propionic acid; (+)-alpha-hydroxy-1H-indole-3-propanoate; (+)-alpha-hydroxy-1H-indole-3-propanoic acid; (+)-alpha-hydroxy-1H-indole-3-propionate; (+)-alpha-hydroxy-1H-indole-3-propionic acid; (S)-2-hydroxy-3-indol-3-yl-propionate; (S)-2-hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionate; 2-Hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionsaeure; DL-3-indolelactate; DL-3-indolelactic acid; Indolelactate; Indolelactic acid        		None	None	None	7.73	7.96175	7.908	8.5285	7.022	8.852	7.6225	7.8805	7.37175	8.249	7.3455	7.47175	8.198	7.4985	7.81825	6.8535	7.7815	7.10775	
204.0656481_MZ	C11H11NO3	Un	1.0	None	None	None	None	Indolelactic acid or 5-Methoxyindoleacetate or Cinnamoylglycine	(+)-2-hydroxy-3-indol-3-yl-propionate; (+)-2-hydroxy-3-indol-3-yl-propionic acid; (+)-a-hydroxy-1H-indole-3-propanoate; (+)-a-hydroxy-1H-indole-3-propanoic acid; (+)-a-hydroxy-1H-indole-3-propionate; (+)-a-hydroxy-1H-indole-3-propionic acid; (+)-alpha-hydroxy-1H-indole-3-propanoate; (+)-alpha-hydroxy-1H-indole-3-propanoic acid; (+)-alpha-hydroxy-1H-indole-3-propionate; (+)-alpha-hydroxy-1H-indole-3-propionic acid; (S)-2-hydroxy-3-indol-3-yl-propionate; (S)-2-hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionate; 2-Hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionsaeure; DL-3-indolelactate; DL-3-indolelactic acid; Indolelactate; Indolelactic acid        		None	None	None	6.47875	4.7195	6.874	5.98775	5.80375	6.313	5.5865	5.65825	4.71875	5.70475	5.6905	6.33125	5.77525	5.8195	5.6055	5.7095	7.0575	5.5705	
204.0669169_MZ	C11H11NO3	Un	1.0	None	None	None	None	Indolelactic acid or 5-Methoxyindoleacetate or Cinnamoylglycine	(+)-2-hydroxy-3-indol-3-yl-propionate; (+)-2-hydroxy-3-indol-3-yl-propionic acid; (+)-a-hydroxy-1H-indole-3-propanoate; (+)-a-hydroxy-1H-indole-3-propanoic acid; (+)-a-hydroxy-1H-indole-3-propionate; (+)-a-hydroxy-1H-indole-3-propionic acid; (+)-alpha-hydroxy-1H-indole-3-propanoate; (+)-alpha-hydroxy-1H-indole-3-propanoic acid; (+)-alpha-hydroxy-1H-indole-3-propionate; (+)-alpha-hydroxy-1H-indole-3-propionic acid; (S)-2-hydroxy-3-indol-3-yl-propionate; (S)-2-hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionate; 2-Hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionsaeure; DL-3-indolelactate; DL-3-indolelactic acid; Indolelactate; Indolelactic acid        		None	None	None	4.17433	4.35425	6.093	7.20525	3.07733	4.051	3.528	2.377	4.0975	2.501	6.583	5.086	3.201	2.609	
204.0875943_MZ	C11H11NO3	Un	1.0	None	None	None	None	Putative assignment. Indolelactic acid or 5-Methoxyindoleacetate or Cinnamoylglycine	(+)-2-hydroxy-3-indol-3-yl-propionate; (+)-2-hydroxy-3-indol-3-yl-propionic acid; (+)-a-hydroxy-1H-indole-3-propanoate; (+)-a-hydroxy-1H-indole-3-propanoic acid; (+)-a-hydroxy-1H-indole-3-propionate; (+)-a-hydroxy-1H-indole-3-propionic acid; (+)-alpha-hydroxy-1H-indole-3-propanoate; (+)-alpha-hydroxy-1H-indole-3-propanoic acid; (+)-alpha-hydroxy-1H-indole-3-propionate; (+)-alpha-hydroxy-1H-indole-3-propionic acid; (S)-2-hydroxy-3-indol-3-yl-propionate; (S)-2-hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionate; 2-Hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionsaeure; DL-3-indolelactate; DL-3-indolelactic acid; Indolelactate; Indolelactic acid        		None	None	None	7.799	8.133	8.5115	8.423	7.89825	8.271	7.5455	7.94325	7.63025	8.2935	7.368	8.123	8.86675	7.73375	8.09425	8.03225	9.1785	7.48225	
204.0884491_MZ	C11H11NO3	Un	1.0	None	None	None	None	Putative assignment. Indolelactic acid or 5-Methoxyindoleacetate or Cinnamoylglycine	(+)-2-hydroxy-3-indol-3-yl-propionate; (+)-2-hydroxy-3-indol-3-yl-propionic acid; (+)-a-hydroxy-1H-indole-3-propanoate; (+)-a-hydroxy-1H-indole-3-propanoic acid; (+)-a-hydroxy-1H-indole-3-propionate; (+)-a-hydroxy-1H-indole-3-propionic acid; (+)-alpha-hydroxy-1H-indole-3-propanoate; (+)-alpha-hydroxy-1H-indole-3-propanoic acid; (+)-alpha-hydroxy-1H-indole-3-propionate; (+)-alpha-hydroxy-1H-indole-3-propionic acid; (S)-2-hydroxy-3-indol-3-yl-propionate; (S)-2-hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionate; 2-Hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionsaeure; DL-3-indolelactate; DL-3-indolelactic acid; Indolelactate; Indolelactic acid        		None	None	None	6.96	7.71025	8.8315	8.736	8.588	7.913	7.07125	7.65625	7.8845	8.34	7.47075	8.119	9.1055	8.122	7.45675	8.02425	9.64475	7.31025	
204.0886979_MZ	C11H11NO3	Un	1.0	None	None	None	None	Putative assignment. Indolelactic acid or 5-Methoxyindoleacetate or Cinnamoylglycine	(+)-2-hydroxy-3-indol-3-yl-propionate; (+)-2-hydroxy-3-indol-3-yl-propionic acid; (+)-a-hydroxy-1H-indole-3-propanoate; (+)-a-hydroxy-1H-indole-3-propanoic acid; (+)-a-hydroxy-1H-indole-3-propionate; (+)-a-hydroxy-1H-indole-3-propionic acid; (+)-alpha-hydroxy-1H-indole-3-propanoate; (+)-alpha-hydroxy-1H-indole-3-propanoic acid; (+)-alpha-hydroxy-1H-indole-3-propionate; (+)-alpha-hydroxy-1H-indole-3-propionic acid; (S)-2-hydroxy-3-indol-3-yl-propionate; (S)-2-hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionate; 2-Hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionsaeure; DL-3-indolelactate; DL-3-indolelactic acid; Indolelactate; Indolelactic acid        		None	None	None	7.0285	7.647	8.141	8.08575	7.2005	8.334	7.8145	7.36375	7.5055	7.90175	7.55875	7.25725	8.41025	7.56175	7.7775	7.4875	8.746	6.80675	
204.0888839_MZ	C11H11NO3	Un	1.0	None	None	None	None	Putative assignment. Indolelactic acid or 5-Methoxyindoleacetate or Cinnamoylglycine	(+)-2-hydroxy-3-indol-3-yl-propionate; (+)-2-hydroxy-3-indol-3-yl-propionic acid; (+)-a-hydroxy-1H-indole-3-propanoate; (+)-a-hydroxy-1H-indole-3-propanoic acid; (+)-a-hydroxy-1H-indole-3-propionate; (+)-a-hydroxy-1H-indole-3-propionic acid; (+)-alpha-hydroxy-1H-indole-3-propanoate; (+)-alpha-hydroxy-1H-indole-3-propanoic acid; (+)-alpha-hydroxy-1H-indole-3-propionate; (+)-alpha-hydroxy-1H-indole-3-propionic acid; (S)-2-hydroxy-3-indol-3-yl-propionate; (S)-2-hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionate; 2-Hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionsaeure; DL-3-indolelactate; DL-3-indolelactic acid; Indolelactate; Indolelactic acid        		None	None	None	3.233	3.32633	5.408	5.3495	4.64967	2.799	3.63733	4.45725	3.37375	5.51425	3.552	5.4995	5.9605	2.93567	3.73325	5.31967	6.622	3.73533	
204.0893126_MZ	C11H11NO3	Un	1.0	None	None	None	None	Putative assignment. Indolelactic acid or 5-Methoxyindoleacetate or Cinnamoylglycine	(+)-2-hydroxy-3-indol-3-yl-propionate; (+)-2-hydroxy-3-indol-3-yl-propionic acid; (+)-a-hydroxy-1H-indole-3-propanoate; (+)-a-hydroxy-1H-indole-3-propanoic acid; (+)-a-hydroxy-1H-indole-3-propionate; (+)-a-hydroxy-1H-indole-3-propionic acid; (+)-alpha-hydroxy-1H-indole-3-propanoate; (+)-alpha-hydroxy-1H-indole-3-propanoic acid; (+)-alpha-hydroxy-1H-indole-3-propionate; (+)-alpha-hydroxy-1H-indole-3-propionic acid; (S)-2-hydroxy-3-indol-3-yl-propionate; (S)-2-hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionate; 2-Hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionsaeure; DL-3-indolelactate; DL-3-indolelactic acid; Indolelactate; Indolelactic acid        		None	None	None	6.74075	7.341	8.12875	8.19775	6.946	7.214	6.5395	6.59525	6.17175	7.31	7.0475	7.3595	8.2775	6.699	7.35375	8.37125	8.7785	5.8705	
204.0897424_MZ	C11H11NO3	Un	1.0	None	None	None	None	Putative assignment. Indolelactic acid or 5-Methoxyindoleacetate or Cinnamoylglycine	(+)-2-hydroxy-3-indol-3-yl-propionate; (+)-2-hydroxy-3-indol-3-yl-propionic acid; (+)-a-hydroxy-1H-indole-3-propanoate; (+)-a-hydroxy-1H-indole-3-propanoic acid; (+)-a-hydroxy-1H-indole-3-propionate; (+)-a-hydroxy-1H-indole-3-propionic acid; (+)-alpha-hydroxy-1H-indole-3-propanoate; (+)-alpha-hydroxy-1H-indole-3-propanoic acid; (+)-alpha-hydroxy-1H-indole-3-propionate; (+)-alpha-hydroxy-1H-indole-3-propionic acid; (S)-2-hydroxy-3-indol-3-yl-propionate; (S)-2-hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionate; 2-Hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionsaeure; DL-3-indolelactate; DL-3-indolelactic acid; Indolelactate; Indolelactic acid        		None	None	None	7.564	8.8255	7.41225	8.00875	7.909	8.242	7.431	8.01225	8.33125	9.061	7.56	8.336	8.859	8.741	8.41775	8.18025	9.39575	7.654	
204.1219283_MZ	C9H19NO4	Un	1.0	None	None	None	None	In cosmetics, panthenol is a humectant, emollient and moisturizer. It binds to hair follicles readily and is a frequent component of shampoos and hair conditioners (in concentrations of 0.1-1%). It coats the hair and seals its surface, lubricating follicles and making strands appear shiny. Panthenol is the alcohol analog of pantothenic acid (vitamin B5), and is thus the provitamin of B5. In organisms it is quickly oxidized to pantothenate. Panthenol is a viscous transparent liquid at room temperature, but salts of pantothenic acid (for example sodium pantothenate) are powders (typically white). It is well soluble in water, alcohol and propylene glycol, soluble in ether and chloroform, and slightly soluble in glycerin.	(+)-Panthenol; (+-)-Pantothenyl alcohol; (R)-2; 4-Dihydroxy-N-(3-hydroxypropyl)-3; 3-dimethylbutanamide; 2; 4-Dihydroxy-N-(3-hydroxypropyl)-3; 3-dimethylbutanamide; Alcool DL-pantotenilico; Alcopan-250; Bepanthen; Bepanthene; Bepantol; Compnent of ilopan-Choline; D(+)-Panthenol; D(+)-Pantothenyl alcohol; D-(+)-2; 4-Dihydroxy-N-(3-hydroxypropyl)-3; 3-dimethylbutyramide; D-(+)-Panthenol; D-(+)-Pantothenyl alcohol; D-P-A Injection; D-Panthenol; D-Panthenol 50; D-Pantothenol; D-Pantothenyl alcohol; Dexpantenol; Dexpanthenol; Dexpanthenolum; Dextro pantothenyl alcohol; Dl-Panthenol; DL-Pantothenol; Dl-Pantothenyl alcohol; Fancol DL; Ilopan; Intrapan; Motilyn; N-Pantoyl-3-propanolamine; N-Pantoyl-propanolamine; Panadon; Pantenol		None	None	None	7.1185	4.71075	7.519	6.493	6.28575	5.68	6.21375	5.83875	5.95775	5.63175	4.47725	5.17025	6.18575	5.304	6.1745	6.2705	7.197	6.05825	
204.1345673_MZ	C9H19NO4	Un	1.0	None	None	None	None	In cosmetics, panthenol is a humectant, emollient and moisturizer. It binds to hair follicles readily and is a frequent component of shampoos and hair conditioners (in concentrations of 0.1-1%). It coats the hair and seals its surface, lubricating follicles and making strands appear shiny. Panthenol is the alcohol analog of pantothenic acid (vitamin B5), and is thus the provitamin of B5. In organisms it is quickly oxidized to pantothenate. Panthenol is a viscous transparent liquid at room temperature, but salts of pantothenic acid (for example sodium pantothenate) are powders (typically white). It is well soluble in water, alcohol and propylene glycol, soluble in ether and chloroform, and slightly soluble in glycerin.	(+)-Panthenol; (+-)-Pantothenyl alcohol; (R)-2; 4-Dihydroxy-N-(3-hydroxypropyl)-3; 3-dimethylbutanamide; 2; 4-Dihydroxy-N-(3-hydroxypropyl)-3; 3-dimethylbutanamide; Alcool DL-pantotenilico; Alcopan-250; Bepanthen; Bepanthene; Bepantol; Compnent of ilopan-Choline; D(+)-Panthenol; D(+)-Pantothenyl alcohol; D-(+)-2; 4-Dihydroxy-N-(3-hydroxypropyl)-3; 3-dimethylbutyramide; D-(+)-Panthenol; D-(+)-Pantothenyl alcohol; D-P-A Injection; D-Panthenol; D-Panthenol 50; D-Pantothenol; D-Pantothenyl alcohol; Dexpantenol; Dexpanthenol; Dexpanthenolum; Dextro pantothenyl alcohol; Dl-Panthenol; DL-Pantothenol; Dl-Pantothenyl alcohol; Fancol DL; Ilopan; Intrapan; Motilyn; N-Pantoyl-3-propanolamine; N-Pantoyl-propanolamine; Panadon; Pantenol		None	None	None	6.0175	8.605	8.48125	7.7875	5.387	5.332	8.94725	5.4015	7.1595	5.74075	4.41375	5.528	7.159	6.37267	6.4625	4.73667	6.35925	1.8955	
204.1351091_MZ	C9H19NO4	Un	1.0	None	None	None	None	In cosmetics, panthenol is a humectant, emollient and moisturizer. It binds to hair follicles readily and is a frequent component of shampoos and hair conditioners (in concentrations of 0.1-1%). It coats the hair and seals its surface, lubricating follicles and making strands appear shiny. Panthenol is the alcohol analog of pantothenic acid (vitamin B5), and is thus the provitamin of B5. In organisms it is quickly oxidized to pantothenate. Panthenol is a viscous transparent liquid at room temperature, but salts of pantothenic acid (for example sodium pantothenate) are powders (typically white). It is well soluble in water, alcohol and propylene glycol, soluble in ether and chloroform, and slightly soluble in glycerin.	(+)-Panthenol; (+-)-Pantothenyl alcohol; (R)-2; 4-Dihydroxy-N-(3-hydroxypropyl)-3; 3-dimethylbutanamide; 2; 4-Dihydroxy-N-(3-hydroxypropyl)-3; 3-dimethylbutanamide; Alcool DL-pantotenilico; Alcopan-250; Bepanthen; Bepanthene; Bepantol; Compnent of ilopan-Choline; D(+)-Panthenol; D(+)-Pantothenyl alcohol; D-(+)-2; 4-Dihydroxy-N-(3-hydroxypropyl)-3; 3-dimethylbutyramide; D-(+)-Panthenol; D-(+)-Pantothenyl alcohol; D-P-A Injection; D-Panthenol; D-Panthenol 50; D-Pantothenol; D-Pantothenyl alcohol; Dexpantenol; Dexpanthenol; Dexpanthenolum; Dextro pantothenyl alcohol; Dl-Panthenol; DL-Pantothenol; Dl-Pantothenyl alcohol; Fancol DL; Ilopan; Intrapan; Motilyn; N-Pantoyl-3-propanolamine; N-Pantoyl-propanolamine; Panadon; Pantenol		None	None	None	6.46675	7.98325	8.844	7.5285	7.092	6.812	8.68775	6.92325	7.87775	7.96675	7.047	6.85925	8.2825	7.49475	8.488	7.47	8.354	5.566	
205.0186749_MZ	C7H10O7_or_C8H14O2S2	Un	1.0	None	None	None	None	2-Methylcitric acid or Lipoic acid or Homocitric acid or Methylisocitric acid	(+)-alpha-Lipoic acid; (R)-(+)-lipoic acid; (R)-1; 2-Dithiolane-3-pentanoic acid; (R)-1; 2-dithiolane-3-valeric acid; (R)-6; 8-thioctic acid; alpha-Lipoic acid; Lipoic acid; R-LA; RLA; Thioctic acid; Thioctic acid d-form            		None	None	None	3.94	2.26633	4.8045	3.116	3.971	3.382	5.4285	2.348	4.433	3.26875	2.0685	4.076	3.89575	4.421	6.951	6.18867	
205.0187433_MZ	C7H10O7_or_C8H14O2S2	Un	1.0	None	None	None	None	2-Methylcitric acid or Lipoic acid or Homocitric acid or Methylisocitric acid	(+)-alpha-Lipoic acid; (R)-(+)-lipoic acid; (R)-1; 2-Dithiolane-3-pentanoic acid; (R)-1; 2-dithiolane-3-valeric acid; (R)-6; 8-thioctic acid; alpha-Lipoic acid; Lipoic acid; R-LA; RLA; Thioctic acid; Thioctic acid d-form            		None	None	None	7.56775	6.97025	8.73675	6.53875	4.57475	9.788	7.21725	6.7285	5.88925	5.8165	5.68525	7.60325	5.26325	7.45175	7.56133	6.14475	6.11925	4.88333	
205.0310380_MZ	C7H10O7_or_C8H14O2S2	Un	1.0	None	None	None	None	2-Methylcitric acid or Lipoic acid or Homocitric acid or Methylisocitric acid	(+)-alpha-Lipoic acid; (R)-(+)-lipoic acid; (R)-1; 2-Dithiolane-3-pentanoic acid; (R)-1; 2-dithiolane-3-valeric acid; (R)-6; 8-thioctic acid; alpha-Lipoic acid; Lipoic acid; R-LA; RLA; Thioctic acid; Thioctic acid d-form            		None	None	None	3.54133	4.40267	4.39875	5.62525	4.6025	5.12	3.2935	4.582	3.45075	5.057	3.77	4.453	3.642	3.45125	4.225	6.54067	2.99275	2.198	
205.0520879_MZ	C7H10O7_or_C8H14O2S2	Un	1.0	None	None	None	None	2-Methylcitric acid or Lipoic acid or Homocitric acid or Methylisocitric acid	(+)-alpha-Lipoic acid; (R)-(+)-lipoic acid; (R)-1; 2-Dithiolane-3-pentanoic acid; (R)-1; 2-dithiolane-3-valeric acid; (R)-6; 8-thioctic acid; alpha-Lipoic acid; Lipoic acid; R-LA; RLA; Thioctic acid; Thioctic acid d-form            		None	None	None	2.3825	1.35067	1.36125	2.42567	1.894	4.03225	1.409	1.56633	1.808	0.899333	0.7165	0.560667	2.61175	2.9595	1.08267	0.573	
205.0573613_MZ	C7H10O7_or_C8H14O2S2	Un	1.0	None	None	None	None	Putative assignment. 2-Methylcitric acid or Lipoic acid or Homocitric acid or Methylisocitric acid	(+)-alpha-Lipoic acid; (R)-(+)-lipoic acid; (R)-1; 2-Dithiolane-3-pentanoic acid; (R)-1; 2-dithiolane-3-valeric acid; (R)-6; 8-thioctic acid; alpha-Lipoic acid; Lipoic acid; R-LA; RLA; Thioctic acid; Thioctic acid d-form            		None	None	None	3.762	5.24275	5.90025	5.00925	5.222	3.431	4.7035	4.91775	4.9845	4.62725	4.70725	5.6975	5.6575	5.195	5.55825	5.99125	5.7195	4.25	
205.0899002_MZ	C13H18O2	Un	1.0	None	None	None	None	Putative assignment. Ibuprofen is a nonsteroidal anti-inflammatory drug (NSAID) widely marketed under various trademarks including Act-3, Advil, Brufen, Motrin, Nuprin, and Nurofen. It is used for relief of symptoms of arthritis, primary dysmenorrhoea, and fever; Ibuprofen is an NSAID which is believed to work through inhibition of cyclooxygenase (COX), thus inhibiting prostaglandin synthesis. There are at least 2 variations of cyclooxygenase (COX-1 and COX-2), ibuprofen inhibits both COX-1 and COX-2. It appears that its analgesic, antipyretic, and anti-inflammatory activity are achieved principally through COX-2 inhibition; whereas COX-1 inhibition is responsible for its unwanted effects on platelet aggregation and the GI mucosa. As with other NSAIDs, ibuprofen inhibits platelet aggregation, but is not used therapeutically for this action since it is a minor and reversible effect. -- Wikipedia.	alpha-(4-Isobutylphenyl)propionate; alpha-(4-Isobutylphenyl)propionic acid; alpha-p-Isobutylphenylpropionate; alpha-p-Isobutylphenylpropionic acid; Duralbuprofen; p-Isobutyl-2-phenylpropionate; p-Isobutyl-2-phenylpropionic acid; p-Isobutylhydratropate; p-Isobutylhydratropic acid             		None	None	None	4.653	4.8765	3.9325	4.468	3.90567	4.379	4.5825	3.655	3.72567	4.5045	3.951	4.211	5.1245	3.96733	4.6245	3.82433	3.271	4.9135	
205.1083566_MZ	C13H18O2	Un	1.0	None	None	None	None	Ibuprofen is a nonsteroidal anti-inflammatory drug (NSAID) widely marketed under various trademarks including Act-3, Advil, Brufen, Motrin, Nuprin, and Nurofen. It is used for relief of symptoms of arthritis, primary dysmenorrhoea, and fever; Ibuprofen is an NSAID which is believed to work through inhibition of cyclooxygenase (COX), thus inhibiting prostaglandin synthesis. There are at least 2 variations of cyclooxygenase (COX-1 and COX-2), ibuprofen inhibits both COX-1 and COX-2. It appears that its analgesic, antipyretic, and anti-inflammatory activity are achieved principally through COX-2 inhibition; whereas COX-1 inhibition is responsible for its unwanted effects on platelet aggregation and the GI mucosa. As with other NSAIDs, ibuprofen inhibits platelet aggregation, but is not used therapeutically for this action since it is a minor and reversible effect. -- Wikipedia.	alpha-(4-Isobutylphenyl)propionate; alpha-(4-Isobutylphenyl)propionic acid; alpha-p-Isobutylphenylpropionate; alpha-p-Isobutylphenylpropionic acid; Duralbuprofen; p-Isobutyl-2-phenylpropionate; p-Isobutyl-2-phenylpropionic acid; p-Isobutylhydratropate; p-Isobutylhydratropic acid             		None	None	None	4.087	4.2375	8.1105	5.149	4.4055	3.048	4.6455	2.122	5.4885	5.6315	
206.0018290_MZ	C11H9NO2	Un	1.0	None	None	None	None	Putative assignment. Indoleacrylic acid is a natural auxin from lentil roots. Inhibits the growth of mycelia of Neurospora crassa and causes the cells to accumulate indoleglycerol phosphate.	3-Indoleacrylate; 3-Indoleacrylic acid; Indoleacrylate; Indoleacrylic acid		None	None	None	5.18233	1.1335	3.2835	3.537	4.383	6.117	4.497	3.7135	3.75767	4.812	2.61767	4.501	0.012	4.82833	4.164	3.387	3.35867	
206.0236371_MZ	C11H9NO2	Un	1.0	None	None	None	None	Putative assignment. Indoleacrylic acid is a natural auxin from lentil roots. Inhibits the growth of mycelia of Neurospora crassa and causes the cells to accumulate indoleglycerol phosphate.	3-Indoleacrylate; 3-Indoleacrylic acid; Indoleacrylate; Indoleacrylic acid		None	None	None	5.658	5.42133	5.79725	5.81367	4.904	5.949	5.1925	4.7495	5.19825	4.537	5.163	4.736	5.8915	4.3145	6.01725	4.848	4.484	5.3365	
206.0446850_MZ	C11H9NO2	Un	1.0	None	None	None	None	Indoleacrylic acid is a natural auxin from lentil roots. Inhibits the growth of mycelia of Neurospora crassa and causes the cells to accumulate indoleglycerol phosphate.	3-Indoleacrylate; 3-Indoleacrylic acid; Indoleacrylate; Indoleacrylic acid		None	None	None	6.25	5.721	7.366	6.58425	4.7405	5.295	6.39175	5.18075	3.8425	5.7865	4.64525	5.7795	5.84875	5.388	6.2345	4.94525	4.657	4.82225	
206.0458273_MZ	C11H9NO2	Un	1.0	None	None	None	None	Indoleacrylic acid is a natural auxin from lentil roots. Inhibits the growth of mycelia of Neurospora crassa and causes the cells to accumulate indoleglycerol phosphate.	3-Indoleacrylate; 3-Indoleacrylic acid; Indoleacrylate; Indoleacrylic acid		None	None	None	9.616	9.238	10.0382	11.5015	8.40675	9.416	10.0013	11.924	11.559	9.21625	8.66	11.2125	9.60125	10.6388	9.5985	7.7155	8.8475	10.233	
206.0461499_MZ	C11H9NO2	Un	1.0	None	None	None	None	Indoleacrylic acid is a natural auxin from lentil roots. Inhibits the growth of mycelia of Neurospora crassa and causes the cells to accumulate indoleglycerol phosphate.	3-Indoleacrylate; 3-Indoleacrylic acid; Indoleacrylate; Indoleacrylic acid		None	None	None	4.81767	6.2705	7.6075	5.90033	4.42467	4.381	7.508	4.99075	4.2355	5.7355	7.253	4.28933	3.17525	4.7385	8.2605	4.676	6.9715	
206.0463775_MZ	C11H9NO2	Un	1.0	None	None	None	None	Indoleacrylic acid is a natural auxin from lentil roots. Inhibits the growth of mycelia of Neurospora crassa and causes the cells to accumulate indoleglycerol phosphate.	3-Indoleacrylate; 3-Indoleacrylic acid; Indoleacrylate; Indoleacrylic acid		None	None	None	5.991	4.617	4.48267	5.173	4.7285	3.526	4.009	3.887	4.012	5.968	3.371	4.15033	6.464	4.1445	3.3745	
206.0467396_MZ	C11H9NO2	Un	1.0	None	None	None	None	Indoleacrylic acid is a natural auxin from lentil roots. Inhibits the growth of mycelia of Neurospora crassa and causes the cells to accumulate indoleglycerol phosphate.	3-Indoleacrylate; 3-Indoleacrylic acid; Indoleacrylate; Indoleacrylic acid		None	None	None	4.48025	4.78467	4.1885	2.4305	5.2665	5.793	1.621	5.22767	2.7795	4.317	1.9235	5.835	5.3005	4.1545	3.8375	6.38675	5.555	3.5625	
206.0478606_MZ	C11H9NO2	Un	1.0	None	None	None	None	Indoleacrylic acid is a natural auxin from lentil roots. Inhibits the growth of mycelia of Neurospora crassa and causes the cells to accumulate indoleglycerol phosphate.	3-Indoleacrylate; 3-Indoleacrylic acid; Indoleacrylate; Indoleacrylic acid		None	None	None	2.6505	5.105	5.30233	3.93467	2.79833	4.15225	2.84975	3.21333	4.511	3.53067	3.3575	2.982	2.98633	4.0	1.6575	1.176	3.30775	
206.0809663_MZ	C11H13NO3	Un	1.0	None	None	None	None	N-Acetyl-L-phenylalanine or Phenylpropionylglycine or 3-Phenylpropionylglycine	(3-phenyl-propionylamino)-acetate; (3-phenyl-propionylamino)-acetic acid; (3-Phenylpropionyl)glycine; N-(3-Phenyl-propionyl)-glycine; N-(3-Phenylpropanoyl)glycine; Phenylpropionylglycine  		None	None	None	4.364	5.2235	5.19125	5.475	3.62625	3.617	5.87325	4.32125	4.4525	6.23825	4.3565	4.095	4.23375	5.37175	5.94925	4.1	2.8925	5.7145	
206.0815498_MZ	C11H13NO3	Un	1.0	None	None	None	None	N-Acetyl-L-phenylalanine or Phenylpropionylglycine or 3-Phenylpropionylglycine	(3-phenyl-propionylamino)-acetate; (3-phenyl-propionylamino)-acetic acid; (3-Phenylpropionyl)glycine; N-(3-Phenyl-propionyl)-glycine; N-(3-Phenylpropanoyl)glycine; Phenylpropionylglycine  		None	None	None	1.1945	1.767	4.21633	7.168	1.81767	1.051	7.21575	2.5665	3.59175	4.17925	2.4425	1.64167	3.148	3.0685	5.624	3.79867	3.2815	1.48075	
206.0831825_MZ	C11H13NO3	Un	1.0	None	None	None	None	N-Acetyl-L-phenylalanine or Phenylpropionylglycine or 3-Phenylpropionylglycine	(3-phenyl-propionylamino)-acetate; (3-phenyl-propionylamino)-acetic acid; (3-Phenylpropionyl)glycine; N-(3-Phenyl-propionyl)-glycine; N-(3-Phenylpropanoyl)glycine; Phenylpropionylglycine  		None	None	None	8.6495	7.2335	7.652	9.29267	4.14875	4.37	6.11475	6.53775	6.7575	7.23367	6.39333	5.10625	5.3255	6.72825	5.6255	4.08333	4.11325	5.444	
206.0886238_MZ	C11H13NO3	Un	1.0	None	None	None	None	N-Acetyl-L-phenylalanine or Phenylpropionylglycine or 3-Phenylpropionylglycine	(3-phenyl-propionylamino)-acetate; (3-phenyl-propionylamino)-acetic acid; (3-Phenylpropionyl)glycine; N-(3-Phenyl-propionyl)-glycine; N-(3-Phenylpropanoyl)glycine; Phenylpropionylglycine  		None	None	None	3.095	4.0075	2.116	3.7565	2.16933	3.426	3.09825	1.90933	3.475	2.41433	3.18	2.9465	2.94775	3.1805	3.281	2.13367	3.5295	
206.1185084_MZ	C11H13NO3	Un	1.0	None	None	None	None	Putative assignment. N-Acetyl-L-phenylalanine or Phenylpropionylglycine or 3-Phenylpropionylglycine	(3-phenyl-propionylamino)-acetate; (3-phenyl-propionylamino)-acetic acid; (3-Phenylpropionyl)glycine; N-(3-Phenyl-propionyl)-glycine; N-(3-Phenylpropanoyl)glycine; Phenylpropionylglycine  		None	None	None	4.92567	2.044	4.113	4.3505	4.929	4.263	2.8425	5.07825	4.89833	4.2005	3.346	3.86133	6.0435	3.439	2.396	5.73975	5.76725	3.2855	
206.9728045_MZ	C10H20O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxycapric acid or (R)-3-Hydroxydecanoic acid	(+/-)3-hydroxy-decanoate; (+/-)3-hydroxy-decanoic acid; 3-HDA; 3-Hydroxy-decanoate; 3-Hydroxy-decanoic acid; 3-Hydroxydecanoate; 3-Hydroxydecanoic acid; beta-Hydroxydecanoate; beta-Hydroxydecanoic acid; Myrmicacin		None	None	None	10.3208	9.79	9.85525	9.49	9.70075	10.507	9.36725	10.281	9.06425	9.3155	9.4975	10.4065	8.969	9.18425	10.0325	10.8535	9.6665	9.79975	
206.9959145_MZ	C10H20O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxycapric acid or (R)-3-Hydroxydecanoic acid	(+/-)3-hydroxy-decanoate; (+/-)3-hydroxy-decanoic acid; 3-HDA; 3-Hydroxy-decanoate; 3-Hydroxy-decanoic acid; 3-Hydroxydecanoate; 3-Hydroxydecanoic acid; beta-Hydroxydecanoate; beta-Hydroxydecanoic acid; Myrmicacin		None	None	None	3.255	4.881	4.027	4.523	5.32233	4.6255	5.0715	3.2285	4.439	6.088	4.111	2.894	4.1785	5.7695	2.747	2.621	5.7385	
207.0769804_MZ	C10H20O3	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxycapric acid or (R)-3-Hydroxydecanoic acid	(+/-)3-hydroxy-decanoate; (+/-)3-hydroxy-decanoic acid; 3-HDA; 3-Hydroxy-decanoate; 3-Hydroxy-decanoic acid; 3-Hydroxydecanoate; 3-Hydroxydecanoic acid; beta-Hydroxydecanoate; beta-Hydroxydecanoic acid; Myrmicacin		None	None	None	6.703	7.0085	5.9965	7.041	6.2075	6.895	6.64325	6.57125	6.6335	6.36633	6.2075	6.554	6.04575	6.6945	7.05575	6.331	6.16675	7.64925	
207.0785049_MZ	C10H20O3	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxycapric acid or (R)-3-Hydroxydecanoic acid	(+/-)3-hydroxy-decanoate; (+/-)3-hydroxy-decanoic acid; 3-HDA; 3-Hydroxy-decanoate; 3-Hydroxy-decanoic acid; 3-Hydroxydecanoate; 3-Hydroxydecanoic acid; beta-Hydroxydecanoate; beta-Hydroxydecanoic acid; Myrmicacin		None	None	None	3.1945	4.2945	2.005	2.4265	4.49633	3.147	3.2515	3.877	3.23067	2.79867	2.88733	4.603	4.005	4.17867	4.76133	3.0255	3.8185	4.5835	
207.0907353_MZ	C10H20O3	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxycapric acid or (R)-3-Hydroxydecanoic acid	(+/-)3-hydroxy-decanoate; (+/-)3-hydroxy-decanoic acid; 3-HDA; 3-Hydroxy-decanoate; 3-Hydroxy-decanoic acid; 3-Hydroxydecanoate; 3-Hydroxydecanoic acid; beta-Hydroxydecanoate; beta-Hydroxydecanoic acid; Myrmicacin		None	None	None	4.93433	3.626	4.4355	4.31267	3.30625	5.252	4.41833	4.7355	4.26533	4.589	5.629	3.84325	3.55333	4.34433	4.97467	4.23875	4.00733	4.13625	
207.1022950_MZ	C10H20O3	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxycapric acid or (R)-3-Hydroxydecanoic acid	(+/-)3-hydroxy-decanoate; (+/-)3-hydroxy-decanoic acid; 3-HDA; 3-Hydroxy-decanoate; 3-Hydroxy-decanoic acid; 3-Hydroxydecanoate; 3-Hydroxydecanoic acid; beta-Hydroxydecanoate; beta-Hydroxydecanoic acid; Myrmicacin		None	None	None	6.0995	6.611	6.82575	6.50775	5.94325	7.96	6.59725	6.794	6.99075	5.93825	6.378	6.425	6.99225	6.574	6.37925	6.4775	6.08225	5.74325	
207.1033151_MZ	C10H20O3	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxycapric acid or (R)-3-Hydroxydecanoic acid	(+/-)3-hydroxy-decanoate; (+/-)3-hydroxy-decanoic acid; 3-HDA; 3-Hydroxy-decanoate; 3-Hydroxy-decanoic acid; 3-Hydroxydecanoate; 3-Hydroxydecanoic acid; beta-Hydroxydecanoate; beta-Hydroxydecanoic acid; Myrmicacin		None	None	None	6.19767	4.86867	5.76525	5.29375	4.72	4.157	5.73675	5.4915	5.139	5.4955	5.9625	4.927	4.03433	4.86475	5.65767	5.34425	4.7805	4.77325	
207.1049930_MZ	C10H20O3	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxycapric acid or (R)-3-Hydroxydecanoic acid	(+/-)3-hydroxy-decanoate; (+/-)3-hydroxy-decanoic acid; 3-HDA; 3-Hydroxy-decanoate; 3-Hydroxy-decanoic acid; 3-Hydroxydecanoate; 3-Hydroxydecanoic acid; beta-Hydroxydecanoate; beta-Hydroxydecanoic acid; Myrmicacin		None	None	None	4.80033	3.283	3.85	4.011	3.19	2.748	4.522	3.44775	3.692	3.27267	3.93875	3.1355	2.71	3.245	4.259	3.012	3.07767	4.13667	
207.1078550_MZ	C10H20O3	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxycapric acid or (R)-3-Hydroxydecanoic acid	(+/-)3-hydroxy-decanoate; (+/-)3-hydroxy-decanoic acid; 3-HDA; 3-Hydroxy-decanoate; 3-Hydroxy-decanoic acid; 3-Hydroxydecanoate; 3-Hydroxydecanoic acid; beta-Hydroxydecanoate; beta-Hydroxydecanoic acid; Myrmicacin		None	None	None	9.0305	8.649	8.82375	8.5745	8.02525	9.74	8.205	8.78175	7.994	7.8825	8.004	9.038	7.7115	7.8115	8.81625	9.5395	8.49425	8.153	
207.1105557_MZ	C10H20O3	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxycapric acid or (R)-3-Hydroxydecanoic acid	(+/-)3-hydroxy-decanoate; (+/-)3-hydroxy-decanoic acid; 3-HDA; 3-Hydroxy-decanoate; 3-Hydroxy-decanoic acid; 3-Hydroxydecanoate; 3-Hydroxydecanoic acid; beta-Hydroxydecanoate; beta-Hydroxydecanoic acid; Myrmicacin		None	None	None	4.95533	2.1075	2.86833	3.527	4.78767	3.82767	2.59667	3.13767	2.616	3.96225	4.352	2.9795	5.02275	5.539	3.3845	3.644	5.6045	
207.9839132_MZ	C10H11NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. Hydroxyphenylacetylglycine is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction:. acyl-CoA + glycine < -- > CoA + N-acylglycine. Hydroxyphenylacetylglycine is an endogenous human metabolite. It can be originated from the metabolism of tyramine, itself is a monoamine compound derived from the amino acid tyrosine. Hydroxyphenylacetylglycine can also be derived from the metabolism of 3,4-dihydroxyphenylalanine (L-DOPA). In the metabolism of tyrosine, this compound is involved in the reaction Hydroxyphenylacetyl-CoA + Glycine <=> Hydroxyphenylacetylglycine + CoA, catalyzed by acyltransferase enzymes (EC 2.3.1.-). Hydroxyphenylacetylglycine has been identified in human biofluids. (PMID: 14201174, 912020, 716472, 7096501, 7438429, 7438430).	4-Hydroxyphenylacetylglycine; N-[(4-Hydroxyphenyl)acetyl]-Glycine; N-[(p-Hydroxyphenyl)acetyl]-Glycine; p-Hydroxyphenylacetylglycine; [[(4-Hydroxyphenyl)acetyl]amino]acetate; [[(4-Hydroxyphenyl)acetyl]amino]acetic acid  		None	None	None	6.1405	5.7005	5.01867	5.0	5.357	5.786	3.728	4.464	5.50467	5.18025	4.09075	4.37275	5.392	4.553	4.92533	6.61075	5.78	3.435	
208.0508777_MZ	C10H11NO4	Un	1.0	None	None	None	None	Hydroxyphenylacetylglycine is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction:. acyl-CoA + glycine < -- > CoA + N-acylglycine. Hydroxyphenylacetylglycine is an endogenous human metabolite. It can be originated from the metabolism of tyramine, itself is a monoamine compound derived from the amino acid tyrosine. Hydroxyphenylacetylglycine can also be derived from the metabolism of 3,4-dihydroxyphenylalanine (L-DOPA). In the metabolism of tyrosine, this compound is involved in the reaction Hydroxyphenylacetyl-CoA + Glycine <=> Hydroxyphenylacetylglycine + CoA, catalyzed by acyltransferase enzymes (EC 2.3.1.-). Hydroxyphenylacetylglycine has been identified in human biofluids. (PMID: 14201174, 912020, 716472, 7096501, 7438429, 7438430).	4-Hydroxyphenylacetylglycine; N-[(4-Hydroxyphenyl)acetyl]-Glycine; N-[(p-Hydroxyphenyl)acetyl]-Glycine; p-Hydroxyphenylacetylglycine; [[(4-Hydroxyphenyl)acetyl]amino]acetate; [[(4-Hydroxyphenyl)acetyl]amino]acetic acid  		None	None	None	1.87333	0.498	0.953667	2.0735	3.5875	2.018	2.86675	2.23125	2.444	1.8765	2.789	3.656	3.694	3.6965	3.035	3.447	3.53425	
208.0614798_MZ	C10H11NO4	Un	1.0	None	None	None	None	Hydroxyphenylacetylglycine is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction:. acyl-CoA + glycine < -- > CoA + N-acylglycine. Hydroxyphenylacetylglycine is an endogenous human metabolite. It can be originated from the metabolism of tyramine, itself is a monoamine compound derived from the amino acid tyrosine. Hydroxyphenylacetylglycine can also be derived from the metabolism of 3,4-dihydroxyphenylalanine (L-DOPA). In the metabolism of tyrosine, this compound is involved in the reaction Hydroxyphenylacetyl-CoA + Glycine <=> Hydroxyphenylacetylglycine + CoA, catalyzed by acyltransferase enzymes (EC 2.3.1.-). Hydroxyphenylacetylglycine has been identified in human biofluids. (PMID: 14201174, 912020, 716472, 7096501, 7438429, 7438430).	4-Hydroxyphenylacetylglycine; N-[(4-Hydroxyphenyl)acetyl]-Glycine; N-[(p-Hydroxyphenyl)acetyl]-Glycine; p-Hydroxyphenylacetylglycine; [[(4-Hydroxyphenyl)acetyl]amino]acetate; [[(4-Hydroxyphenyl)acetyl]amino]acetic acid  		None	None	None	4.9685	5.4515	3.78375	4.86	4.48467	4.39867	4.46075	4.50533	5.662	4.97367	4.45025	4.583	4.09625	5.644	4.121	4.68	4.94033	
208.0628465_MZ	C10H11NO4	Un	1.0	None	None	None	None	Hydroxyphenylacetylglycine is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction:. acyl-CoA + glycine < -- > CoA + N-acylglycine. Hydroxyphenylacetylglycine is an endogenous human metabolite. It can be originated from the metabolism of tyramine, itself is a monoamine compound derived from the amino acid tyrosine. Hydroxyphenylacetylglycine can also be derived from the metabolism of 3,4-dihydroxyphenylalanine (L-DOPA). In the metabolism of tyrosine, this compound is involved in the reaction Hydroxyphenylacetyl-CoA + Glycine <=> Hydroxyphenylacetylglycine + CoA, catalyzed by acyltransferase enzymes (EC 2.3.1.-). Hydroxyphenylacetylglycine has been identified in human biofluids. (PMID: 14201174, 912020, 716472, 7096501, 7438429, 7438430).	4-Hydroxyphenylacetylglycine; N-[(4-Hydroxyphenyl)acetyl]-Glycine; N-[(p-Hydroxyphenyl)acetyl]-Glycine; p-Hydroxyphenylacetylglycine; [[(4-Hydroxyphenyl)acetyl]amino]acetate; [[(4-Hydroxyphenyl)acetyl]amino]acetic acid  		None	None	None	4.49133	5.171	3.63575	5.248	4.16225	3.92175	4.25075	3.97633	4.86	4.51633	2.944	5.0375	3.921	5.15733	2.141	4.208	3.892	
208.0656722_MZ	C10H11NO4	Un	1.0	None	None	None	None	Hydroxyphenylacetylglycine is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction:. acyl-CoA + glycine < -- > CoA + N-acylglycine. Hydroxyphenylacetylglycine is an endogenous human metabolite. It can be originated from the metabolism of tyramine, itself is a monoamine compound derived from the amino acid tyrosine. Hydroxyphenylacetylglycine can also be derived from the metabolism of 3,4-dihydroxyphenylalanine (L-DOPA). In the metabolism of tyrosine, this compound is involved in the reaction Hydroxyphenylacetyl-CoA + Glycine <=> Hydroxyphenylacetylglycine + CoA, catalyzed by acyltransferase enzymes (EC 2.3.1.-). Hydroxyphenylacetylglycine has been identified in human biofluids. (PMID: 14201174, 912020, 716472, 7096501, 7438429, 7438430).	4-Hydroxyphenylacetylglycine; N-[(4-Hydroxyphenyl)acetyl]-Glycine; N-[(p-Hydroxyphenyl)acetyl]-Glycine; p-Hydroxyphenylacetylglycine; [[(4-Hydroxyphenyl)acetyl]amino]acetate; [[(4-Hydroxyphenyl)acetyl]amino]acetic acid  		None	None	None	5.63267	3.8785	4.97367	3.9235	5.23667	5.747	4.13725	4.07325	4.0975	4.5705	3.28767	4.148	5.011	4.0995	5.237	4.155	4.68867	4.6735	
208.1137046_MZ	C10H11NO4	Un	1.0	None	None	None	None	Putative assignment. Hydroxyphenylacetylglycine is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction:. acyl-CoA + glycine < -- > CoA + N-acylglycine. Hydroxyphenylacetylglycine is an endogenous human metabolite. It can be originated from the metabolism of tyramine, itself is a monoamine compound derived from the amino acid tyrosine. Hydroxyphenylacetylglycine can also be derived from the metabolism of 3,4-dihydroxyphenylalanine (L-DOPA). In the metabolism of tyrosine, this compound is involved in the reaction Hydroxyphenylacetyl-CoA + Glycine <=> Hydroxyphenylacetylglycine + CoA, catalyzed by acyltransferase enzymes (EC 2.3.1.-). Hydroxyphenylacetylglycine has been identified in human biofluids. (PMID: 14201174, 912020, 716472, 7096501, 7438429, 7438430).	4-Hydroxyphenylacetylglycine; N-[(4-Hydroxyphenyl)acetyl]-Glycine; N-[(p-Hydroxyphenyl)acetyl]-Glycine; p-Hydroxyphenylacetylglycine; [[(4-Hydroxyphenyl)acetyl]amino]acetate; [[(4-Hydroxyphenyl)acetyl]amino]acetic acid  		None	None	None	13.155	12.754	12.9683	12.6525	12.1233	13.828	12.332	12.9315	12.0898	11.9705	12.0962	13.1945	11.7882	11.9505	12.8915	13.6655	12.619	12.2435	
209.0573100_MZ	C10H10O5	Un	1.0	None	None	None	None	Vanilpyruvic acid is a catecholamine metabolite and precursor to vanilactic acid. Accumulation in urine is indicative of Aromatic L-aminoacid decarboxylase deficiency (PMID 16288991).	Vanil pyruvic acid                 		None	None	None	6.42525	6.78933	7.1705	5.79525	8.445	7.327	5.90875	7.52275	5.92125	6.88433	6.06225	7.4505	7.791	6.041	6.64225	6.04367	6.764	7.13925	
209.0826462_MZ	C10H10O5	Un	1.0	None	None	None	None	Putative assignment. Vanilpyruvic acid is a catecholamine metabolite and precursor to vanilactic acid. Accumulation in urine is indicative of Aromatic L-aminoacid decarboxylase deficiency (PMID 16288991).	Vanil pyruvic acid                 		None	None	None	5.4225	3.7695	8.032	4.017	3.998	7.4315	5.475	2.611	3.5595	5.193	2.956	2.374	2.8115	7.5625	5.3925	
209.0855550_MZ	C10H10O5	Un	1.0	None	None	None	None	Putative assignment. Vanilpyruvic acid is a catecholamine metabolite and precursor to vanilactic acid. Accumulation in urine is indicative of Aromatic L-aminoacid decarboxylase deficiency (PMID 16288991).	Vanil pyruvic acid                 		None	None	None	4.2625	5.6715	4.261	5.3585	3.32333	4.007	4.8715	7.2145	4.92067	5.8265	5.624	4.0445	2.79	5.69667	6.01333	4.314	4.158	5.40525	
209.0945356_MZ	C10H10O5	Un	1.0	None	None	None	None	Putative assignment. Vanilpyruvic acid is a catecholamine metabolite and precursor to vanilactic acid. Accumulation in urine is indicative of Aromatic L-aminoacid decarboxylase deficiency (PMID 16288991).	Vanil pyruvic acid                 		None	None	None	4.62975	5.46667	4.9295	5.7595	3.9635	2.449	5.87525	5.4995	4.385	5.19875	5.6055	4.44567	5.174	5.23075	5.78375	6.1045	4.57767	5.759	
209.1132927_MZ	C10H10O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Vanilpyruvic acid is a catecholamine metabolite and precursor to vanilactic acid. Accumulation in urine is indicative of Aromatic L-aminoacid decarboxylase deficiency (PMID 16288991).	Vanil pyruvic acid                 		None	None	None	7.82	7.50625	7.76075	7.29525	7.2585	8.069	7.42475	7.425	7.32125	7.09325	7.33475	7.89675	7.11875	7.23425	7.22175	8.01975	7.55675	7.19925	
209.1150792_MZ	C10H10O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Vanilpyruvic acid is a catecholamine metabolite and precursor to vanilactic acid. Accumulation in urine is indicative of Aromatic L-aminoacid decarboxylase deficiency (PMID 16288991).	Vanil pyruvic acid                 		None	None	None	8.695	8.62875	8.23625	8.436	8.421	8.87	8.62275	7.96875	8.17175	8.20775	8.01075	8.805	8.24	8.29075	8.583	8.83825	8.4385	8.298	
209.1151754_MZ	C10H10O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Vanilpyruvic acid is a catecholamine metabolite and precursor to vanilactic acid. Accumulation in urine is indicative of Aromatic L-aminoacid decarboxylase deficiency (PMID 16288991).	Vanil pyruvic acid                 		None	None	None	6.92925	6.51125	6.702	6.998	6.61425	7.412	6.548	6.31925	6.291	6.1635	6.4225	6.7725	6.23325	6.15025	6.1535	7.23225	6.83875	6.21525	
209.1154468_MZ	C10H10O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Vanilpyruvic acid is a catecholamine metabolite and precursor to vanilactic acid. Accumulation in urine is indicative of Aromatic L-aminoacid decarboxylase deficiency (PMID 16288991).	Vanil pyruvic acid                 		None	None	None	6.4675	6.222	6.858	6.6515	6.04725	6.891	6.2115	6.11375	5.93675	5.92575	6.13825	6.366	5.619	5.99375	6.33425	7.04875	6.30875	6.0385	
209.1156629_MZ	C10H10O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Vanilpyruvic acid is a catecholamine metabolite and precursor to vanilactic acid. Accumulation in urine is indicative of Aromatic L-aminoacid decarboxylase deficiency (PMID 16288991).	Vanil pyruvic acid                 		None	None	None	7.49025	6.88725	7.077	7.16975	6.984	7.754	6.7425	6.557	6.66075	6.95225	6.5965	7.04025	6.492	6.67525	6.6175	7.821	7.08875	6.464	
209.1163110_MZ	C10H10O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Vanilpyruvic acid is a catecholamine metabolite and precursor to vanilactic acid. Accumulation in urine is indicative of Aromatic L-aminoacid decarboxylase deficiency (PMID 16288991).	Vanil pyruvic acid                 		None	None	None	3.49833	7.895	3.5715	6.74933	5.28675	3.723	6.03533	4.157	3.26733	5.872	4.1495	3.68433	5.273	3.78533	4.75075	3.4205	2.5645	4.288	
210.0700481_MZ	C4H10N3O5P	Un	1.0	None	None	None	None	Putative assignment. Phosphocreatine undergoes irreversible cyclization and dehydration to form creatinine at a fractional rate of 0.026 per day, thus forming approximately 2 g creatinine/day in an adult male. This is the amount of creatine that must be provided either from dietary sources or by endogenous synthesis to maintain the body pool of (creatine and) phosphocreatine. Creatine is an amino acid that plays a vital role as phosphocreatine in regenerating adenosine triphosphate in skeletal muscle to energize muscle contraction. Creatine is phosphorylated to phosphocreatine in muscle in a reaction that is catalyzed by the enzyme creatine kinase. This enzyme is in highest concentration in muscle and nerve. Oral administration increases muscle stores. During the past decade, creatine has assumed prominence as an ergogenic (and legal) aid for professional and elite athletes. Most (~ 95%) of the total body creatine-phosphocreatine pool is in muscle (more in skeletal muscle than in smooth muscle) and amounts to 120 g (or 925 mmol) in a 70 kg adult male. Approximately 60-67% of the content in resting muscle is in the phosphorylated form. This generates enough ATP at the myofibrillar apparatus to power about 4 seconds of muscle contraction in exercise. Phosphocreatine reacts with ADP to yield ATP and creatine; the reversible reaction is catalyzed by creatine kinase. phosphocreatine is the chief store of high-energy phosphates in muscle. Thus, this reaction, which permits the rephosphorylation of ADP to ATP, is the immediate source of energy in muscle contraction. During rest, metabolic processes regenerate phosphocreatine stores. In normal muscle, ATP that is broken down to ADP is immediately rephosphorylated to ATP. Thus, phosphocreatine serves as a reservoir of ATP-synthesizing potential. phosphocreatine is the only fuel available to precipitously regenerate ATP during episodes of rapid fluctuations in demand. The availability of phosphocreatine likely limits muscle performance during brief, high-power exercise, i.e., maximal exercise of short duration. With near maximal isometric contraction, the rate of utilization of phosphocreatine declines after 1-2 seconds of contraction, prior to the glycolysis peak at approximately 3 seconds. (PMID: 10079702, Nutr Rev. 1999 Feb;57(2):45-50.).	Creatine phosphate; Creatine-P; Creatine-phosphate; Creatinephosphoric acid; N-(Phosphonoamidino)-Sarcosine; N-(Phosphonoamidino)sarcosine; N-Phosphocreatine; N-Phosphorocreatine; N-Phosphorylcreatine; N-[Imino(phosphonoamino)methyl]-N-methyl-Glycine; Neo-ton; P-Creatine; Phosphocreatine; Phosphorylcreatine 		None	None	None	3.9875	3.1225	3.151	3.274	4.74133	4.29925	2.82375	2.62033	3.332	3.27767	3.34567	3.97333	4.352	4.39	2.995	4.47733	4.42333	
210.0796387_MZ	C4H10N3O5P	Un	1.0	None	None	None	None	Putative assignment. Phosphocreatine undergoes irreversible cyclization and dehydration to form creatinine at a fractional rate of 0.026 per day, thus forming approximately 2 g creatinine/day in an adult male. This is the amount of creatine that must be provided either from dietary sources or by endogenous synthesis to maintain the body pool of (creatine and) phosphocreatine. Creatine is an amino acid that plays a vital role as phosphocreatine in regenerating adenosine triphosphate in skeletal muscle to energize muscle contraction. Creatine is phosphorylated to phosphocreatine in muscle in a reaction that is catalyzed by the enzyme creatine kinase. This enzyme is in highest concentration in muscle and nerve. Oral administration increases muscle stores. During the past decade, creatine has assumed prominence as an ergogenic (and legal) aid for professional and elite athletes. Most (~ 95%) of the total body creatine-phosphocreatine pool is in muscle (more in skeletal muscle than in smooth muscle) and amounts to 120 g (or 925 mmol) in a 70 kg adult male. Approximately 60-67% of the content in resting muscle is in the phosphorylated form. This generates enough ATP at the myofibrillar apparatus to power about 4 seconds of muscle contraction in exercise. Phosphocreatine reacts with ADP to yield ATP and creatine; the reversible reaction is catalyzed by creatine kinase. phosphocreatine is the chief store of high-energy phosphates in muscle. Thus, this reaction, which permits the rephosphorylation of ADP to ATP, is the immediate source of energy in muscle contraction. During rest, metabolic processes regenerate phosphocreatine stores. In normal muscle, ATP that is broken down to ADP is immediately rephosphorylated to ATP. Thus, phosphocreatine serves as a reservoir of ATP-synthesizing potential. phosphocreatine is the only fuel available to precipitously regenerate ATP during episodes of rapid fluctuations in demand. The availability of phosphocreatine likely limits muscle performance during brief, high-power exercise, i.e., maximal exercise of short duration. With near maximal isometric contraction, the rate of utilization of phosphocreatine declines after 1-2 seconds of contraction, prior to the glycolysis peak at approximately 3 seconds. (PMID: 10079702, Nutr Rev. 1999 Feb;57(2):45-50.).	Creatine phosphate; Creatine-P; Creatine-phosphate; Creatinephosphoric acid; N-(Phosphonoamidino)-Sarcosine; N-(Phosphonoamidino)sarcosine; N-Phosphocreatine; N-Phosphorocreatine; N-Phosphorylcreatine; N-[Imino(phosphonoamino)methyl]-N-methyl-Glycine; Neo-ton; P-Creatine; Phosphocreatine; Phosphorylcreatine 		None	None	None	5.514	6.0225	5.14133	4.0875	5.3665	4.397	5.085	5.119	4.6665	6.355	5.129	6.5865	4.50867	5.33833	4.16525	4.14333	5.21933	4.67425	
210.0836787_MZ	C4H10N3O5P	Un	1.0	None	None	None	None	Putative assignment. Phosphocreatine undergoes irreversible cyclization and dehydration to form creatinine at a fractional rate of 0.026 per day, thus forming approximately 2 g creatinine/day in an adult male. This is the amount of creatine that must be provided either from dietary sources or by endogenous synthesis to maintain the body pool of (creatine and) phosphocreatine. Creatine is an amino acid that plays a vital role as phosphocreatine in regenerating adenosine triphosphate in skeletal muscle to energize muscle contraction. Creatine is phosphorylated to phosphocreatine in muscle in a reaction that is catalyzed by the enzyme creatine kinase. This enzyme is in highest concentration in muscle and nerve. Oral administration increases muscle stores. During the past decade, creatine has assumed prominence as an ergogenic (and legal) aid for professional and elite athletes. Most (~ 95%) of the total body creatine-phosphocreatine pool is in muscle (more in skeletal muscle than in smooth muscle) and amounts to 120 g (or 925 mmol) in a 70 kg adult male. Approximately 60-67% of the content in resting muscle is in the phosphorylated form. This generates enough ATP at the myofibrillar apparatus to power about 4 seconds of muscle contraction in exercise. Phosphocreatine reacts with ADP to yield ATP and creatine; the reversible reaction is catalyzed by creatine kinase. phosphocreatine is the chief store of high-energy phosphates in muscle. Thus, this reaction, which permits the rephosphorylation of ADP to ATP, is the immediate source of energy in muscle contraction. During rest, metabolic processes regenerate phosphocreatine stores. In normal muscle, ATP that is broken down to ADP is immediately rephosphorylated to ATP. Thus, phosphocreatine serves as a reservoir of ATP-synthesizing potential. phosphocreatine is the only fuel available to precipitously regenerate ATP during episodes of rapid fluctuations in demand. The availability of phosphocreatine likely limits muscle performance during brief, high-power exercise, i.e., maximal exercise of short duration. With near maximal isometric contraction, the rate of utilization of phosphocreatine declines after 1-2 seconds of contraction, prior to the glycolysis peak at approximately 3 seconds. (PMID: 10079702, Nutr Rev. 1999 Feb;57(2):45-50.).	Creatine phosphate; Creatine-P; Creatine-phosphate; Creatinephosphoric acid; N-(Phosphonoamidino)-Sarcosine; N-(Phosphonoamidino)sarcosine; N-Phosphocreatine; N-Phosphorocreatine; N-Phosphorylcreatine; N-[Imino(phosphonoamino)methyl]-N-methyl-Glycine; Neo-ton; P-Creatine; Phosphocreatine; Phosphorylcreatine 		None	None	None	5.73925	6.1315	6.043	6.218	6.67067	6.124	5.85725	7.16225	5.33175	6.787	4.9055	5.82125	6.1025	5.55025	5.702	5.6705	5.418	5.3235	
210.0913644_MZ	C4H10N3O5P	Un	1.0	None	None	None	None	Putative assignment. Phosphocreatine undergoes irreversible cyclization and dehydration to form creatinine at a fractional rate of 0.026 per day, thus forming approximately 2 g creatinine/day in an adult male. This is the amount of creatine that must be provided either from dietary sources or by endogenous synthesis to maintain the body pool of (creatine and) phosphocreatine. Creatine is an amino acid that plays a vital role as phosphocreatine in regenerating adenosine triphosphate in skeletal muscle to energize muscle contraction. Creatine is phosphorylated to phosphocreatine in muscle in a reaction that is catalyzed by the enzyme creatine kinase. This enzyme is in highest concentration in muscle and nerve. Oral administration increases muscle stores. During the past decade, creatine has assumed prominence as an ergogenic (and legal) aid for professional and elite athletes. Most (~ 95%) of the total body creatine-phosphocreatine pool is in muscle (more in skeletal muscle than in smooth muscle) and amounts to 120 g (or 925 mmol) in a 70 kg adult male. Approximately 60-67% of the content in resting muscle is in the phosphorylated form. This generates enough ATP at the myofibrillar apparatus to power about 4 seconds of muscle contraction in exercise. Phosphocreatine reacts with ADP to yield ATP and creatine; the reversible reaction is catalyzed by creatine kinase. phosphocreatine is the chief store of high-energy phosphates in muscle. Thus, this reaction, which permits the rephosphorylation of ADP to ATP, is the immediate source of energy in muscle contraction. During rest, metabolic processes regenerate phosphocreatine stores. In normal muscle, ATP that is broken down to ADP is immediately rephosphorylated to ATP. Thus, phosphocreatine serves as a reservoir of ATP-synthesizing potential. phosphocreatine is the only fuel available to precipitously regenerate ATP during episodes of rapid fluctuations in demand. The availability of phosphocreatine likely limits muscle performance during brief, high-power exercise, i.e., maximal exercise of short duration. With near maximal isometric contraction, the rate of utilization of phosphocreatine declines after 1-2 seconds of contraction, prior to the glycolysis peak at approximately 3 seconds. (PMID: 10079702, Nutr Rev. 1999 Feb;57(2):45-50.).	Creatine phosphate; Creatine-P; Creatine-phosphate; Creatinephosphoric acid; N-(Phosphonoamidino)-Sarcosine; N-(Phosphonoamidino)sarcosine; N-Phosphocreatine; N-Phosphorocreatine; N-Phosphorylcreatine; N-[Imino(phosphonoamino)methyl]-N-methyl-Glycine; Neo-ton; P-Creatine; Phosphocreatine; Phosphorylcreatine 		None	None	None	3.0775	3.782	3.4855	4.0175	3.2925	4.4125	3.55667	3.0725	2.83833	2.4	2.326	3.421	4.509	4.328	3.933	4.057	
210.1100133_MZ	C4H10N3O5P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphocreatine undergoes irreversible cyclization and dehydration to form creatinine at a fractional rate of 0.026 per day, thus forming approximately 2 g creatinine/day in an adult male. This is the amount of creatine that must be provided either from dietary sources or by endogenous synthesis to maintain the body pool of (creatine and) phosphocreatine. Creatine is an amino acid that plays a vital role as phosphocreatine in regenerating adenosine triphosphate in skeletal muscle to energize muscle contraction. Creatine is phosphorylated to phosphocreatine in muscle in a reaction that is catalyzed by the enzyme creatine kinase. This enzyme is in highest concentration in muscle and nerve. Oral administration increases muscle stores. During the past decade, creatine has assumed prominence as an ergogenic (and legal) aid for professional and elite athletes. Most (~ 95%) of the total body creatine-phosphocreatine pool is in muscle (more in skeletal muscle than in smooth muscle) and amounts to 120 g (or 925 mmol) in a 70 kg adult male. Approximately 60-67% of the content in resting muscle is in the phosphorylated form. This generates enough ATP at the myofibrillar apparatus to power about 4 seconds of muscle contraction in exercise. Phosphocreatine reacts with ADP to yield ATP and creatine; the reversible reaction is catalyzed by creatine kinase. phosphocreatine is the chief store of high-energy phosphates in muscle. Thus, this reaction, which permits the rephosphorylation of ADP to ATP, is the immediate source of energy in muscle contraction. During rest, metabolic processes regenerate phosphocreatine stores. In normal muscle, ATP that is broken down to ADP is immediately rephosphorylated to ATP. Thus, phosphocreatine serves as a reservoir of ATP-synthesizing potential. phosphocreatine is the only fuel available to precipitously regenerate ATP during episodes of rapid fluctuations in demand. The availability of phosphocreatine likely limits muscle performance during brief, high-power exercise, i.e., maximal exercise of short duration. With near maximal isometric contraction, the rate of utilization of phosphocreatine declines after 1-2 seconds of contraction, prior to the glycolysis peak at approximately 3 seconds. (PMID: 10079702, Nutr Rev. 1999 Feb;57(2):45-50.).	Creatine phosphate; Creatine-P; Creatine-phosphate; Creatinephosphoric acid; N-(Phosphonoamidino)-Sarcosine; N-(Phosphonoamidino)sarcosine; N-Phosphocreatine; N-Phosphorocreatine; N-Phosphorylcreatine; N-[Imino(phosphonoamino)methyl]-N-methyl-Glycine; Neo-ton; P-Creatine; Phosphocreatine; Phosphorylcreatine 		None	None	None	5.08575	5.69967	3.75	4.65667	5.47225	6.128	4.41125	5.96625	4.43125	5.105	3.89833	4.864	5.93667	3.53575	4.627	6.40375	4.98475	4.224	
210.1134419_MZ	C4H10N3O5P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphocreatine undergoes irreversible cyclization and dehydration to form creatinine at a fractional rate of 0.026 per day, thus forming approximately 2 g creatinine/day in an adult male. This is the amount of creatine that must be provided either from dietary sources or by endogenous synthesis to maintain the body pool of (creatine and) phosphocreatine. Creatine is an amino acid that plays a vital role as phosphocreatine in regenerating adenosine triphosphate in skeletal muscle to energize muscle contraction. Creatine is phosphorylated to phosphocreatine in muscle in a reaction that is catalyzed by the enzyme creatine kinase. This enzyme is in highest concentration in muscle and nerve. Oral administration increases muscle stores. During the past decade, creatine has assumed prominence as an ergogenic (and legal) aid for professional and elite athletes. Most (~ 95%) of the total body creatine-phosphocreatine pool is in muscle (more in skeletal muscle than in smooth muscle) and amounts to 120 g (or 925 mmol) in a 70 kg adult male. Approximately 60-67% of the content in resting muscle is in the phosphorylated form. This generates enough ATP at the myofibrillar apparatus to power about 4 seconds of muscle contraction in exercise. Phosphocreatine reacts with ADP to yield ATP and creatine; the reversible reaction is catalyzed by creatine kinase. phosphocreatine is the chief store of high-energy phosphates in muscle. Thus, this reaction, which permits the rephosphorylation of ADP to ATP, is the immediate source of energy in muscle contraction. During rest, metabolic processes regenerate phosphocreatine stores. In normal muscle, ATP that is broken down to ADP is immediately rephosphorylated to ATP. Thus, phosphocreatine serves as a reservoir of ATP-synthesizing potential. phosphocreatine is the only fuel available to precipitously regenerate ATP during episodes of rapid fluctuations in demand. The availability of phosphocreatine likely limits muscle performance during brief, high-power exercise, i.e., maximal exercise of short duration. With near maximal isometric contraction, the rate of utilization of phosphocreatine declines after 1-2 seconds of contraction, prior to the glycolysis peak at approximately 3 seconds. (PMID: 10079702, Nutr Rev. 1999 Feb;57(2):45-50.).	Creatine phosphate; Creatine-P; Creatine-phosphate; Creatinephosphoric acid; N-(Phosphonoamidino)-Sarcosine; N-(Phosphonoamidino)sarcosine; N-Phosphocreatine; N-Phosphorocreatine; N-Phosphorylcreatine; N-[Imino(phosphonoamino)methyl]-N-methyl-Glycine; Neo-ton; P-Creatine; Phosphocreatine; Phosphorylcreatine 		None	None	None	6.26325	6.31625	6.8565	6.8075	6.13725	7.807	5.60625	7.09225	5.80425	5.927	6.62475	6.09075	5.43425	5.14725	5.71475	5.73475	5.7285	6.145	
211.0046455_MZ	C10H12O5	Un	1.0	None	None	None	None	Putative assignment. Vanillactic acid is an acidic catecholamine metabolite present in normal human urine (PMID 7524950), in normal human CSF (PMID 7914240), and increased in the CSF of newborns with neonatal epileptic encephalopathy mimicking aromatic L-amino acid decarboxylase deficiency (PMID 12200739).	3-(3-Methoxy-4-hydroxyphenyl)lactate; 3-(3-Methoxy-4-hydroxyphenyl)lactic acid; 3-(4-Hydroxy-3-methoxyphenyl)-Lactate; 3-(4-Hydroxy-3-methoxyphenyl)-Lactic acid; 3-(4-Hydroxy-3-methoxyphenyl)lactate; 3-(4-Hydroxy-3-methoxyphenyl)lactic acid; 3-Methoxy-4-hydroxyphenyllactate; 3-Methoxy-4-hydroxyphenyllactic acid; 4-Hydroxy-3-methoxyphenyllactic acid; b-(4-Hydroxy-3-methoxyphenyl)lactate; b-(4-Hydroxy-3-methoxyphenyl)lactic acid; beta-(4-Hydroxy-3-methoxyphenyl)lactate; beta-(4-Hydroxy-3-methoxyphenyl)lactic acid; Vanillactate; Vanillactic acid; Vanillyllactate; Vanillyllactic acid; VLA   		None	None	None	7.64725	7.94267	3.9435	5.525	7.174	0.624	6.12575	6.547	6.31075	6.17367	6.37025	7.251	8.113	7.87525	7.19475	5.73	6.19875	7.4845	
211.0255971_MZ	C10H12O5	Un	1.0	None	None	None	None	Putative assignment. Vanillactic acid is an acidic catecholamine metabolite present in normal human urine (PMID 7524950), in normal human CSF (PMID 7914240), and increased in the CSF of newborns with neonatal epileptic encephalopathy mimicking aromatic L-amino acid decarboxylase deficiency (PMID 12200739).	3-(3-Methoxy-4-hydroxyphenyl)lactate; 3-(3-Methoxy-4-hydroxyphenyl)lactic acid; 3-(4-Hydroxy-3-methoxyphenyl)-Lactate; 3-(4-Hydroxy-3-methoxyphenyl)-Lactic acid; 3-(4-Hydroxy-3-methoxyphenyl)lactate; 3-(4-Hydroxy-3-methoxyphenyl)lactic acid; 3-Methoxy-4-hydroxyphenyllactate; 3-Methoxy-4-hydroxyphenyllactic acid; 4-Hydroxy-3-methoxyphenyllactic acid; b-(4-Hydroxy-3-methoxyphenyl)lactate; b-(4-Hydroxy-3-methoxyphenyl)lactic acid; beta-(4-Hydroxy-3-methoxyphenyl)lactate; beta-(4-Hydroxy-3-methoxyphenyl)lactic acid; Vanillactate; Vanillactic acid; Vanillyllactate; Vanillyllactic acid; VLA   		None	None	None	7.24567	6.60567	4.80425	5.3945	6.72967	7.083	4.79525	6.645	5.21575	6.24633	4.8565	7.393	4.62833	7.2055	6.42733	4.30525	5.482	6.5305	
211.0603405_MZ	C10H12O5	Un	1.0	None	None	None	None	Vanillactic acid is an acidic catecholamine metabolite present in normal human urine (PMID 7524950), in normal human CSF (PMID 7914240), and increased in the CSF of newborns with neonatal epileptic encephalopathy mimicking aromatic L-amino acid decarboxylase deficiency (PMID 12200739).	3-(3-Methoxy-4-hydroxyphenyl)lactate; 3-(3-Methoxy-4-hydroxyphenyl)lactic acid; 3-(4-Hydroxy-3-methoxyphenyl)-Lactate; 3-(4-Hydroxy-3-methoxyphenyl)-Lactic acid; 3-(4-Hydroxy-3-methoxyphenyl)lactate; 3-(4-Hydroxy-3-methoxyphenyl)lactic acid; 3-Methoxy-4-hydroxyphenyllactate; 3-Methoxy-4-hydroxyphenyllactic acid; 4-Hydroxy-3-methoxyphenyllactic acid; b-(4-Hydroxy-3-methoxyphenyl)lactate; b-(4-Hydroxy-3-methoxyphenyl)lactic acid; beta-(4-Hydroxy-3-methoxyphenyl)lactate; beta-(4-Hydroxy-3-methoxyphenyl)lactic acid; Vanillactate; Vanillactic acid; Vanillyllactate; Vanillyllactic acid; VLA   		None	None	None	4.81267	6.25625	7.04975	5.1875	2.90667	4.943	7.07475	5.2625	4.5395	5.20625	5.65025	5.827	6.21825	3.23075	7.10875	5.22275	3.458	5.49825	
211.0604643_MZ	C10H12O5	Un	1.0	None	None	None	None	Vanillactic acid is an acidic catecholamine metabolite present in normal human urine (PMID 7524950), in normal human CSF (PMID 7914240), and increased in the CSF of newborns with neonatal epileptic encephalopathy mimicking aromatic L-amino acid decarboxylase deficiency (PMID 12200739).	3-(3-Methoxy-4-hydroxyphenyl)lactate; 3-(3-Methoxy-4-hydroxyphenyl)lactic acid; 3-(4-Hydroxy-3-methoxyphenyl)-Lactate; 3-(4-Hydroxy-3-methoxyphenyl)-Lactic acid; 3-(4-Hydroxy-3-methoxyphenyl)lactate; 3-(4-Hydroxy-3-methoxyphenyl)lactic acid; 3-Methoxy-4-hydroxyphenyllactate; 3-Methoxy-4-hydroxyphenyllactic acid; 4-Hydroxy-3-methoxyphenyllactic acid; b-(4-Hydroxy-3-methoxyphenyl)lactate; b-(4-Hydroxy-3-methoxyphenyl)lactic acid; beta-(4-Hydroxy-3-methoxyphenyl)lactate; beta-(4-Hydroxy-3-methoxyphenyl)lactic acid; Vanillactate; Vanillactic acid; Vanillyllactate; Vanillyllactic acid; VLA   		None	None	None	2.992	2.6295	3.0185	1.73	1.768	3.63933	1.51633	2.9485	1.57433	1.995	0.05	1.317	2.345	3.423	2.271	2.601	2.461	
211.0961799_MZ	C10H12O5	Un	1.0	None	None	None	None	Putative assignment. Vanillactic acid is an acidic catecholamine metabolite present in normal human urine (PMID 7524950), in normal human CSF (PMID 7914240), and increased in the CSF of newborns with neonatal epileptic encephalopathy mimicking aromatic L-amino acid decarboxylase deficiency (PMID 12200739).	3-(3-Methoxy-4-hydroxyphenyl)lactate; 3-(3-Methoxy-4-hydroxyphenyl)lactic acid; 3-(4-Hydroxy-3-methoxyphenyl)-Lactate; 3-(4-Hydroxy-3-methoxyphenyl)-Lactic acid; 3-(4-Hydroxy-3-methoxyphenyl)lactate; 3-(4-Hydroxy-3-methoxyphenyl)lactic acid; 3-Methoxy-4-hydroxyphenyllactate; 3-Methoxy-4-hydroxyphenyllactic acid; 4-Hydroxy-3-methoxyphenyllactic acid; b-(4-Hydroxy-3-methoxyphenyl)lactate; b-(4-Hydroxy-3-methoxyphenyl)lactic acid; beta-(4-Hydroxy-3-methoxyphenyl)lactate; beta-(4-Hydroxy-3-methoxyphenyl)lactic acid; Vanillactate; Vanillactic acid; Vanillyllactate; Vanillyllactic acid; VLA   		None	None	None	10.413	9.752	9.931	10.041	9.35925	10.171	10.7487	9.48275	9.517	9.47325	9.5585	9.666	9.2325	9.232	9.7445	9.851	9.2835	9.71	
211.1328454_MZ	C10H12O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Vanillactic acid is an acidic catecholamine metabolite present in normal human urine (PMID 7524950), in normal human CSF (PMID 7914240), and increased in the CSF of newborns with neonatal epileptic encephalopathy mimicking aromatic L-amino acid decarboxylase deficiency (PMID 12200739).	3-(3-Methoxy-4-hydroxyphenyl)lactate; 3-(3-Methoxy-4-hydroxyphenyl)lactic acid; 3-(4-Hydroxy-3-methoxyphenyl)-Lactate; 3-(4-Hydroxy-3-methoxyphenyl)-Lactic acid; 3-(4-Hydroxy-3-methoxyphenyl)lactate; 3-(4-Hydroxy-3-methoxyphenyl)lactic acid; 3-Methoxy-4-hydroxyphenyllactate; 3-Methoxy-4-hydroxyphenyllactic acid; 4-Hydroxy-3-methoxyphenyllactic acid; b-(4-Hydroxy-3-methoxyphenyl)lactate; b-(4-Hydroxy-3-methoxyphenyl)lactic acid; beta-(4-Hydroxy-3-methoxyphenyl)lactate; beta-(4-Hydroxy-3-methoxyphenyl)lactic acid; Vanillactate; Vanillactic acid; Vanillyllactate; Vanillyllactic acid; VLA   		None	None	None	9.7435	8.98325	9.58725	9.657	8.909	9.974	10.632	9.5085	9.33425	8.8305	9.6965	9.05075	8.64125	9.3505	9.03725	9.61475	8.857	9.5125	
211.1339540_MZ	C10H12O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Vanillactic acid is an acidic catecholamine metabolite present in normal human urine (PMID 7524950), in normal human CSF (PMID 7914240), and increased in the CSF of newborns with neonatal epileptic encephalopathy mimicking aromatic L-amino acid decarboxylase deficiency (PMID 12200739).	3-(3-Methoxy-4-hydroxyphenyl)lactate; 3-(3-Methoxy-4-hydroxyphenyl)lactic acid; 3-(4-Hydroxy-3-methoxyphenyl)-Lactate; 3-(4-Hydroxy-3-methoxyphenyl)-Lactic acid; 3-(4-Hydroxy-3-methoxyphenyl)lactate; 3-(4-Hydroxy-3-methoxyphenyl)lactic acid; 3-Methoxy-4-hydroxyphenyllactate; 3-Methoxy-4-hydroxyphenyllactic acid; 4-Hydroxy-3-methoxyphenyllactic acid; b-(4-Hydroxy-3-methoxyphenyl)lactate; b-(4-Hydroxy-3-methoxyphenyl)lactic acid; beta-(4-Hydroxy-3-methoxyphenyl)lactate; beta-(4-Hydroxy-3-methoxyphenyl)lactic acid; Vanillactate; Vanillactic acid; Vanillyllactate; Vanillyllactic acid; VLA   		None	None	None	7.4695	2.102	6.9435	5.8865	4.801	6.592	7.682	4.0935	3.796	5.83	4.145	1.3135	4.059	8.9915	6.6185	
212.0891133_MZ	C8H7NO4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Indoxyl sulfate is a dietary protein metabolite, and also the metabolite of the common amino acid tryptophan. Indoxyl sulfate is a circulating uremic toxin stimulating glomerular sclerosis and interstitial fibrosis. Indoxyl sulfate is one of the well known substances of a group of protein-bound uremic retention solutes. Indoxyl sulfate increases the rate of progression of renal failure. In plasma, indoxyl sulfate is a protein-bound uremic solute that induces endothelial dysfunction by inhibiting endothelial proliferation and migration in vitro. Some studies suggest that indoxyl sulfate is also involved in oxidative stress. In hemodialyzed patients, serum levels of indoxyl sulfate are associated with levels of pentosidine, a marker of carbonyl and oxidative stress; in vitro, indoxyl sulfate increases reactive oxygen species (ROS) production in tubular cells, and increases NAD(P)H oxidase activity in endothelial cells. Indoxyl sulfate impairs osteoblst function and induces abnormalities of bone turnover. Indoxyl sulfate strongly decreases the levels of glutathione, one of the most active antioxidant systems of the cell. (PMID: 10681668, 14681860, 17471003, 17403109).	1H-Indol-3-yl hydrogen sulfate; 1H-Indol-3-yl hydrogen sulphate; 3-Indoxyl sulfate; 3-Indoxyl sulphate; 3-Indoxylsulfuric acid; Indican; Indol-3-ol; Indol-3-yl sulfate; Indol-3-yl sulphate; Indoxylsulfuric acid		None	None	None	7.73075	7.8755	7.3675	6.68625	8.3055	8.968	6.59175	7.444	6.89225	6.37225	5.998	8.287	8.0415	6.3815	7.10325	8.21325	7.251	6.36425	
212.0921194_MZ	C8H7NO4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Indoxyl sulfate is a dietary protein metabolite, and also the metabolite of the common amino acid tryptophan. Indoxyl sulfate is a circulating uremic toxin stimulating glomerular sclerosis and interstitial fibrosis. Indoxyl sulfate is one of the well known substances of a group of protein-bound uremic retention solutes. Indoxyl sulfate increases the rate of progression of renal failure. In plasma, indoxyl sulfate is a protein-bound uremic solute that induces endothelial dysfunction by inhibiting endothelial proliferation and migration in vitro. Some studies suggest that indoxyl sulfate is also involved in oxidative stress. In hemodialyzed patients, serum levels of indoxyl sulfate are associated with levels of pentosidine, a marker of carbonyl and oxidative stress; in vitro, indoxyl sulfate increases reactive oxygen species (ROS) production in tubular cells, and increases NAD(P)H oxidase activity in endothelial cells. Indoxyl sulfate impairs osteoblst function and induces abnormalities of bone turnover. Indoxyl sulfate strongly decreases the levels of glutathione, one of the most active antioxidant systems of the cell. (PMID: 10681668, 14681860, 17471003, 17403109).	1H-Indol-3-yl hydrogen sulfate; 1H-Indol-3-yl hydrogen sulphate; 3-Indoxyl sulfate; 3-Indoxyl sulphate; 3-Indoxylsulfuric acid; Indican; Indol-3-ol; Indol-3-yl sulfate; Indol-3-yl sulphate; Indoxylsulfuric acid		None	None	None	5.048	7.3995	7.44067	5.45833	6.18075	6.926	5.26625	6.222	5.69267	6.58	5.43625	6.1395	6.6305	4.88925	5.3035	5.373	5.70433	5.55575	
212.0924539_MZ	C8H7NO4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Indoxyl sulfate is a dietary protein metabolite, and also the metabolite of the common amino acid tryptophan. Indoxyl sulfate is a circulating uremic toxin stimulating glomerular sclerosis and interstitial fibrosis. Indoxyl sulfate is one of the well known substances of a group of protein-bound uremic retention solutes. Indoxyl sulfate increases the rate of progression of renal failure. In plasma, indoxyl sulfate is a protein-bound uremic solute that induces endothelial dysfunction by inhibiting endothelial proliferation and migration in vitro. Some studies suggest that indoxyl sulfate is also involved in oxidative stress. In hemodialyzed patients, serum levels of indoxyl sulfate are associated with levels of pentosidine, a marker of carbonyl and oxidative stress; in vitro, indoxyl sulfate increases reactive oxygen species (ROS) production in tubular cells, and increases NAD(P)H oxidase activity in endothelial cells. Indoxyl sulfate impairs osteoblst function and induces abnormalities of bone turnover. Indoxyl sulfate strongly decreases the levels of glutathione, one of the most active antioxidant systems of the cell. (PMID: 10681668, 14681860, 17471003, 17403109).	1H-Indol-3-yl hydrogen sulfate; 1H-Indol-3-yl hydrogen sulphate; 3-Indoxyl sulfate; 3-Indoxyl sulphate; 3-Indoxylsulfuric acid; Indican; Indol-3-ol; Indol-3-yl sulfate; Indol-3-yl sulphate; Indoxylsulfuric acid		None	None	None	5.331	7.246	6.4995	5.96167	7.55733	7.626	6.52167	7.04775	6.12875	6.00625	5.819	7.07067	7.486	4.92925	4.78175	5.82675	7.19367	5.32075	
212.0932641_MZ	C8H7NO4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Indoxyl sulfate is a dietary protein metabolite, and also the metabolite of the common amino acid tryptophan. Indoxyl sulfate is a circulating uremic toxin stimulating glomerular sclerosis and interstitial fibrosis. Indoxyl sulfate is one of the well known substances of a group of protein-bound uremic retention solutes. Indoxyl sulfate increases the rate of progression of renal failure. In plasma, indoxyl sulfate is a protein-bound uremic solute that induces endothelial dysfunction by inhibiting endothelial proliferation and migration in vitro. Some studies suggest that indoxyl sulfate is also involved in oxidative stress. In hemodialyzed patients, serum levels of indoxyl sulfate are associated with levels of pentosidine, a marker of carbonyl and oxidative stress; in vitro, indoxyl sulfate increases reactive oxygen species (ROS) production in tubular cells, and increases NAD(P)H oxidase activity in endothelial cells. Indoxyl sulfate impairs osteoblst function and induces abnormalities of bone turnover. Indoxyl sulfate strongly decreases the levels of glutathione, one of the most active antioxidant systems of the cell. (PMID: 10681668, 14681860, 17471003, 17403109).	1H-Indol-3-yl hydrogen sulfate; 1H-Indol-3-yl hydrogen sulphate; 3-Indoxyl sulfate; 3-Indoxyl sulphate; 3-Indoxylsulfuric acid; Indican; Indol-3-ol; Indol-3-yl sulfate; Indol-3-yl sulphate; Indoxylsulfuric acid		None	None	None	5.133	5.77625	6.45575	5.9215	5.811	7.325	5.82833	6.42125	5.151	5.56367	5.23175	6.43225	5.4965	5.36325	5.68375	6.055	5.68475	6.24175	
212.0934620_MZ	C8H7NO4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Indoxyl sulfate is a dietary protein metabolite, and also the metabolite of the common amino acid tryptophan. Indoxyl sulfate is a circulating uremic toxin stimulating glomerular sclerosis and interstitial fibrosis. Indoxyl sulfate is one of the well known substances of a group of protein-bound uremic retention solutes. Indoxyl sulfate increases the rate of progression of renal failure. In plasma, indoxyl sulfate is a protein-bound uremic solute that induces endothelial dysfunction by inhibiting endothelial proliferation and migration in vitro. Some studies suggest that indoxyl sulfate is also involved in oxidative stress. In hemodialyzed patients, serum levels of indoxyl sulfate are associated with levels of pentosidine, a marker of carbonyl and oxidative stress; in vitro, indoxyl sulfate increases reactive oxygen species (ROS) production in tubular cells, and increases NAD(P)H oxidase activity in endothelial cells. Indoxyl sulfate impairs osteoblst function and induces abnormalities of bone turnover. Indoxyl sulfate strongly decreases the levels of glutathione, one of the most active antioxidant systems of the cell. (PMID: 10681668, 14681860, 17471003, 17403109).	1H-Indol-3-yl hydrogen sulfate; 1H-Indol-3-yl hydrogen sulphate; 3-Indoxyl sulfate; 3-Indoxyl sulphate; 3-Indoxylsulfuric acid; Indican; Indol-3-ol; Indol-3-yl sulfate; Indol-3-yl sulphate; Indoxylsulfuric acid		None	None	None	5.54033	3.26525	4.77667	4.24933	4.594	4.177	4.331	3.41	4.6895	3.681	4.56125	4.1885	4.39467	2.37125	4.69967	3.347	3.22167	3.4135	
212.1191770_MZ	C8H7NO4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Indoxyl sulfate is a dietary protein metabolite, and also the metabolite of the common amino acid tryptophan. Indoxyl sulfate is a circulating uremic toxin stimulating glomerular sclerosis and interstitial fibrosis. Indoxyl sulfate is one of the well known substances of a group of protein-bound uremic retention solutes. Indoxyl sulfate increases the rate of progression of renal failure. In plasma, indoxyl sulfate is a protein-bound uremic solute that induces endothelial dysfunction by inhibiting endothelial proliferation and migration in vitro. Some studies suggest that indoxyl sulfate is also involved in oxidative stress. In hemodialyzed patients, serum levels of indoxyl sulfate are associated with levels of pentosidine, a marker of carbonyl and oxidative stress; in vitro, indoxyl sulfate increases reactive oxygen species (ROS) production in tubular cells, and increases NAD(P)H oxidase activity in endothelial cells. Indoxyl sulfate impairs osteoblst function and induces abnormalities of bone turnover. Indoxyl sulfate strongly decreases the levels of glutathione, one of the most active antioxidant systems of the cell. (PMID: 10681668, 14681860, 17471003, 17403109).	1H-Indol-3-yl hydrogen sulfate; 1H-Indol-3-yl hydrogen sulphate; 3-Indoxyl sulfate; 3-Indoxyl sulphate; 3-Indoxylsulfuric acid; Indican; Indol-3-ol; Indol-3-yl sulfate; Indol-3-yl sulphate; Indoxylsulfuric acid		None	None	None	5.861	5.45825	5.67025	5.3015	5.316	6.878	5.79025	5.371	5.153	6.09725	5.53675	5.7285	5.268	5.314	5.4875	5.56925	5.873	5.75075	
212.1408558_MZ	C8H7NO4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Indoxyl sulfate is a dietary protein metabolite, and also the metabolite of the common amino acid tryptophan. Indoxyl sulfate is a circulating uremic toxin stimulating glomerular sclerosis and interstitial fibrosis. Indoxyl sulfate is one of the well known substances of a group of protein-bound uremic retention solutes. Indoxyl sulfate increases the rate of progression of renal failure. In plasma, indoxyl sulfate is a protein-bound uremic solute that induces endothelial dysfunction by inhibiting endothelial proliferation and migration in vitro. Some studies suggest that indoxyl sulfate is also involved in oxidative stress. In hemodialyzed patients, serum levels of indoxyl sulfate are associated with levels of pentosidine, a marker of carbonyl and oxidative stress; in vitro, indoxyl sulfate increases reactive oxygen species (ROS) production in tubular cells, and increases NAD(P)H oxidase activity in endothelial cells. Indoxyl sulfate impairs osteoblst function and induces abnormalities of bone turnover. Indoxyl sulfate strongly decreases the levels of glutathione, one of the most active antioxidant systems of the cell. (PMID: 10681668, 14681860, 17471003, 17403109).	1H-Indol-3-yl hydrogen sulfate; 1H-Indol-3-yl hydrogen sulphate; 3-Indoxyl sulfate; 3-Indoxyl sulphate; 3-Indoxylsulfuric acid; Indican; Indol-3-ol; Indol-3-yl sulfate; Indol-3-yl sulphate; Indoxylsulfuric acid		None	None	None	6.28133	4.5975	7.55225	7.81175	2.611	2.883	6.6595	2.84475	3.072	8.125	8.58975	5.70325	7.819	2.8645	5.65625	5.3375	5.6585	3.29067	
213.0154611_MZ	C12H22O3_circa	Un	1.0	None	None	None	None	Provisional assignment. In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxo-Dodecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-Dodecanoic acid is converted form Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179).	3-Oxo-Dodecanoate; 3-Oxo-Dodecanoic acid; 3-Oxododecanoate; 3-Oxododecanoic acid		None	None	None	7.53475	7.21175	7.391	7.04625	6.968	8.247	7.02625	7.60475	6.7385	6.71925	6.68125	7.6215	6.419	6.7255	7.56975	8.148	7.15875	7.3075	
213.0862803_MZ	C12H22O3	Un	1.0	None	None	None	None	Putative assignment. In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxo-Dodecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-Dodecanoic acid is converted form Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179).	3-Oxo-Dodecanoate; 3-Oxo-Dodecanoic acid; 3-Oxododecanoate; 3-Oxododecanoic acid		None	None	None	7.98125	7.326	8.9905	8.56133	8.81567	8.603	7.21625	8.6285	7.9585	8.01	8.338	8.0215	9.1075	6.91625	8.67575	5.89475	8.37275	8.197	
213.0882493_MZ	C12H22O3	Un	1.0	None	None	None	None	Putative assignment. In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxo-Dodecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-Dodecanoic acid is converted form Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179).	3-Oxo-Dodecanoate; 3-Oxo-Dodecanoic acid; 3-Oxododecanoate; 3-Oxododecanoic acid		None	None	None	4.4065	5.2125	3.782	4.961	2.24	3.507	5.9005	5.806	5.351	4.8065	4.27133	4.263	2.695	5.5265	7.179	4.236	7.134	
213.0984075_MZ	C12H22O3	Un	1.0	None	None	None	None	Putative assignment. In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxo-Dodecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-Dodecanoic acid is converted form Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179).	3-Oxo-Dodecanoate; 3-Oxo-Dodecanoic acid; 3-Oxododecanoate; 3-Oxododecanoic acid		None	None	None	2.432	2.049	2.21175	2.375	0.686	0.38	2.80825	2.1775	1.40575	2.20267	2.63625	2.21175	2.1385	1.89567	1.999	1.24	2.004	2.143	
213.1216300_MZ	C12H22O3	Un	1.0	None	None	None	None	Putative assignment. In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxo-Dodecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-Dodecanoic acid is converted form Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179).	3-Oxo-Dodecanoate; 3-Oxo-Dodecanoic acid; 3-Oxododecanoate; 3-Oxododecanoic acid		None	None	None	4.198	2.653	5.473	5.14433	2.2955	6.51125	5.25167	3.549	3.46967	3.40475	3.38125	4.02233	3.5495	4.89125	4.7725	3.755	3.22	
213.1244657_MZ	C12H22O3	Un	1.0	None	None	None	None	Putative assignment. In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxo-Dodecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-Dodecanoic acid is converted form Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179).	3-Oxo-Dodecanoate; 3-Oxo-Dodecanoic acid; 3-Oxododecanoate; 3-Oxododecanoic acid		None	None	None	5.047	5.7925	7.52775	7.21633	3.94433	5.309	4.9235	4.975	3.333	6.945	7.03575	5.647	6.21333	4.27825	5.76475	4.35533	6.16933	4.74525	
213.1471970_MZ	C12H22O3	Un	1.0	None	None	None	None	In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxo-Dodecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-Dodecanoic acid is converted form Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179).	3-Oxo-Dodecanoate; 3-Oxo-Dodecanoic acid; 3-Oxododecanoate; 3-Oxododecanoic acid		None	None	None	7.7905	7.0865	6.92425	7.554	6.76625	7.526	7.93175	6.902	6.94	7.1	7.1625	7.0805	6.525	6.7565	7.08875	7.00125	6.48775	7.16825	
213.1571172_MZ	C12H22O3	Un	1.0	None	None	None	None	In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxo-Dodecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-Dodecanoic acid is converted form Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179).	3-Oxo-Dodecanoate; 3-Oxo-Dodecanoic acid; 3-Oxododecanoate; 3-Oxododecanoic acid		None	None	None	1.331	1.274	1.179	1.465	0.596	1.881	1.712	3.335	2.5145	3.49467	1.878	2.61	3.0665	0.001	6.289	
213.1588807_MZ	C12H22O3	Un	1.0	None	None	None	None	In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxo-Dodecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-Dodecanoic acid is converted form Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179).	3-Oxo-Dodecanoate; 3-Oxo-Dodecanoic acid; 3-Oxododecanoate; 3-Oxododecanoic acid		None	None	None	1.522	1.8235	2.048	0.7805	1.392	2.3875	2.681	2.18633	2.292	2.9205	1.334	4.1415	
214.0493415_MZ	C5H14NO6P	Un	1.0	None	None	None	None	Glycerylphosphorylethanolamine is a membrane breakdown product resulting from the cleavage of the lipid group from glycerophosphoethanlomine fatty acids (i.e. phosphatidylethanolamine). It acts as a growth stimulant for hepatocytes.	2-Aminoethyl ester 1-Glycerophosphoric acid; a-Glycerophosphorylethanolamine; alpha-Glycerophosphorylethanolamine; Glycerol 3-phosphoethanolamine; Glycerol 3-phosphorylethanolamine; Glycerophosphoethanolamine; Glycerophosphorylethanolamine; Glyceryl-3-phosphorylethanolamine; Glycerylphosphorylethanolamine; GPEA		None	None	None	9.26767	7.09275	8.9255	10.6865	7.3155	7.767	8.3285	9.13	9.31175	7.15075	8.04875	7.61025	8.20225	9.26125	8.38475	5.98475	5.715	8.01925	
214.0533659_MZ	C5H14NO6P	Un	1.0	None	None	None	None	Glycerylphosphorylethanolamine is a membrane breakdown product resulting from the cleavage of the lipid group from glycerophosphoethanlomine fatty acids (i.e. phosphatidylethanolamine). It acts as a growth stimulant for hepatocytes.	2-Aminoethyl ester 1-Glycerophosphoric acid; a-Glycerophosphorylethanolamine; alpha-Glycerophosphorylethanolamine; Glycerol 3-phosphoethanolamine; Glycerol 3-phosphorylethanolamine; Glycerophosphoethanolamine; Glycerophosphorylethanolamine; Glyceryl-3-phosphorylethanolamine; Glycerylphosphorylethanolamine; GPEA		None	None	None	4.33067	0.863	5.6285	4.8845	2.48233	4.11325	5.12433	3.634	3.94525	4.042	5.06267	4.0725	3.99467	4.26	4.65475	5.66375	4.33567	
214.0911615_MZ	C10H17NO4	Un	1.0	None	None	None	None	Propenoylcarnitine	Propenoyl-L-carnitine                 		None	None	None	5.669	4.809	4.88675	5.00775	4.766	5.943	4.28225	4.62575	4.558	5.389	4.849	5.3185	4.2775	4.47725	4.249	5.53775	4.3915	3.96875	
214.1446095_MZ	C11H21NO3	Un	1.0	None	None	None	None	N-Nonanoylglycine is an acylglycine with C-9 fatty acid group as the acyl moiety. Acylglycines 1 possess a common amidoacetic acid moiety and are normally minor metabolites of fatty acids. Elevated levels of certain acylglycines appear in the urine and blood of patients with various fatty acid oxidation disorders. They are normally produced through the action of glycine N-acyltransferase which is an enzyme that catalyzes the chemical reaction: acyl-CoA + glycine &#8596; CoA + N-acylglycine.	Acylglycine c:9; Nonanoylglycine		None	None	None	1.351	1.6855	3.129	2.232	3.282	3.278	3.358	2.4565	3.0205	2.459	1.727	3.065	3.832	1.752	3.732	
214.1446926_MZ	C11H21NO3	Un	1.0	None	None	None	None	N-Nonanoylglycine is an acylglycine with C-9 fatty acid group as the acyl moiety. Acylglycines 1 possess a common amidoacetic acid moiety and are normally minor metabolites of fatty acids. Elevated levels of certain acylglycines appear in the urine and blood of patients with various fatty acid oxidation disorders. They are normally produced through the action of glycine N-acyltransferase which is an enzyme that catalyzes the chemical reaction: acyl-CoA + glycine &#8596; CoA + N-acylglycine.	Acylglycine c:9; Nonanoylglycine		None	None	None	3.5715	2.867	4.25133	4.298	3.19033	0.008	5.3605	5.07733	3.3845	4.19567	4.55225	2.071	2.661	3.37725	5.7525	2.36767	3.796	4.202	
214.6370604_MZ	C11H20O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Undecanedioic acid has been found in parts of human aortas with advanced atherosclerotic lesions associated with intercellular matrix macromolecules and specifically with elastin, and may be the result of an increased hydrolysis of esters and (or) a decreased esterification. (PMID: 131675). Undecanedioic acid has been found (among other unusual dicarboxylic acids) in the urine from patients under hopantenate therapy during episodes of Reye's-like syndrome. (PMID: 2331533).	1; 11-Undecanedioate; 1; 11-Undecanedioic acid; 1; 9-Nonanedicarboxylate; 1; 9-Nonanedicarboxylic acid; Hendecanedioate; Hendecanedioic acid; Undecanedioate; Undecanedioic acid; Undecanedionate; Undecanedionic acid		None	None	None	4.8875	3.769	3.7345	4.2065	5.031	5.014	4.7945	3.91725	5.013	5.0035	5.4495	4.006	4.507	5.8105	4.6955	3.668	3.735	5.18	
215.0247968_MZ	C11H20O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Undecanedioic acid has been found in parts of human aortas with advanced atherosclerotic lesions associated with intercellular matrix macromolecules and specifically with elastin, and may be the result of an increased hydrolysis of esters and (or) a decreased esterification. (PMID: 131675). Undecanedioic acid has been found (among other unusual dicarboxylic acids) in the urine from patients under hopantenate therapy during episodes of Reye's-like syndrome. (PMID: 2331533).	1; 11-Undecanedioate; 1; 11-Undecanedioic acid; 1; 9-Nonanedicarboxylate; 1; 9-Nonanedicarboxylic acid; Hendecanedioate; Hendecanedioic acid; Undecanedioate; Undecanedioic acid; Undecanedionate; Undecanedionic acid		None	None	None	7.252	6.0745	5.2215	6.13933	6.57125	5.18	6.45525	6.38675	5.427	5.45333	6.4735	7.1185	7.202	6.366	6.76925	5.59567	5.16967	6.6665	
215.0249577_MZ	C11H20O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Undecanedioic acid has been found in parts of human aortas with advanced atherosclerotic lesions associated with intercellular matrix macromolecules and specifically with elastin, and may be the result of an increased hydrolysis of esters and (or) a decreased esterification. (PMID: 131675). Undecanedioic acid has been found (among other unusual dicarboxylic acids) in the urine from patients under hopantenate therapy during episodes of Reye's-like syndrome. (PMID: 2331533).	1; 11-Undecanedioate; 1; 11-Undecanedioic acid; 1; 9-Nonanedicarboxylate; 1; 9-Nonanedicarboxylic acid; Hendecanedioate; Hendecanedioic acid; Undecanedioate; Undecanedioic acid; Undecanedionate; Undecanedionic acid		None	None	None	8.45575	7.4695	6.2915	6.79475	7.9705	6.445	7.84725	7.947	6.74275	6.18	7.876	8.74225	8.479	8.028	8.35575	5.14075	6.063	8.0245	
215.0553339_MZ	C11H20O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Undecanedioic acid has been found in parts of human aortas with advanced atherosclerotic lesions associated with intercellular matrix macromolecules and specifically with elastin, and may be the result of an increased hydrolysis of esters and (or) a decreased esterification. (PMID: 131675). Undecanedioic acid has been found (among other unusual dicarboxylic acids) in the urine from patients under hopantenate therapy during episodes of Reye's-like syndrome. (PMID: 2331533).	1; 11-Undecanedioate; 1; 11-Undecanedioic acid; 1; 9-Nonanedicarboxylate; 1; 9-Nonanedicarboxylic acid; Hendecanedioate; Hendecanedioic acid; Undecanedioate; Undecanedioic acid; Undecanedionate; Undecanedionic acid		None	None	None	4.39733	4.9395	3.582	4.234	2.528	3.46175	4.387	3.701	3.547	2.41333	3.063	3.49033	5.1915	0.059	2.743	4.261	
215.0610277_MZ	C11H20O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Undecanedioic acid has been found in parts of human aortas with advanced atherosclerotic lesions associated with intercellular matrix macromolecules and specifically with elastin, and may be the result of an increased hydrolysis of esters and (or) a decreased esterification. (PMID: 131675). Undecanedioic acid has been found (among other unusual dicarboxylic acids) in the urine from patients under hopantenate therapy during episodes of Reye's-like syndrome. (PMID: 2331533).	1; 11-Undecanedioate; 1; 11-Undecanedioic acid; 1; 9-Nonanedicarboxylate; 1; 9-Nonanedicarboxylic acid; Hendecanedioate; Hendecanedioic acid; Undecanedioate; Undecanedioic acid; Undecanedionate; Undecanedionic acid		None	None	None	3.84667	2.043	3.428	2.9325	2.9165	2.82133	4.677	2.484	3.608	4.43875	2.634	2.454	2.434	4.376	3.92	1.83	4.7085	
215.1037008_MZ	C11H20O4	Un	1.0	None	None	None	None	Putative assignment. Undecanedioic acid has been found in parts of human aortas with advanced atherosclerotic lesions associated with intercellular matrix macromolecules and specifically with elastin, and may be the result of an increased hydrolysis of esters and (or) a decreased esterification. (PMID: 131675). Undecanedioic acid has been found (among other unusual dicarboxylic acids) in the urine from patients under hopantenate therapy during episodes of Reye's-like syndrome. (PMID: 2331533).	1; 11-Undecanedioate; 1; 11-Undecanedioic acid; 1; 9-Nonanedicarboxylate; 1; 9-Nonanedicarboxylic acid; Hendecanedioate; Hendecanedioic acid; Undecanedioate; Undecanedioic acid; Undecanedionate; Undecanedionic acid		None	None	None	8.22725	8.416	8.625	6.5505	9.3675	9.987	5.8665	9.024	6.775	7.3465	6.7435	8.93675	9.64275	6.059	7.32625	8.94975	9.00875	6.3575	
215.1275575_MZ	C11H20O4	Un	1.0	None	None	None	None	Undecanedioic acid has been found in parts of human aortas with advanced atherosclerotic lesions associated with intercellular matrix macromolecules and specifically with elastin, and may be the result of an increased hydrolysis of esters and (or) a decreased esterification. (PMID: 131675). Undecanedioic acid has been found (among other unusual dicarboxylic acids) in the urine from patients under hopantenate therapy during episodes of Reye's-like syndrome. (PMID: 2331533).	1; 11-Undecanedioate; 1; 11-Undecanedioic acid; 1; 9-Nonanedicarboxylate; 1; 9-Nonanedicarboxylic acid; Hendecanedioate; Hendecanedioic acid; Undecanedioate; Undecanedioic acid; Undecanedionate; Undecanedionic acid		None	None	None	7.5815	7.3895	7.31725	7.53175	7.0835	7.904	6.859	6.526	6.6635	7.19725	6.651	7.544	7.08375	6.92975	6.95325	7.79525	7.15275	7.01125	
215.1290725_MZ	C11H20O4	Un	1.0	None	None	None	None	Undecanedioic acid has been found in parts of human aortas with advanced atherosclerotic lesions associated with intercellular matrix macromolecules and specifically with elastin, and may be the result of an increased hydrolysis of esters and (or) a decreased esterification. (PMID: 131675). Undecanedioic acid has been found (among other unusual dicarboxylic acids) in the urine from patients under hopantenate therapy during episodes of Reye's-like syndrome. (PMID: 2331533).	1; 11-Undecanedioate; 1; 11-Undecanedioic acid; 1; 9-Nonanedicarboxylate; 1; 9-Nonanedicarboxylic acid; Hendecanedioate; Hendecanedioic acid; Undecanedioate; Undecanedioic acid; Undecanedionate; Undecanedionic acid		None	None	None	5.067	6.267	4.93567	5.66233	3.955	4.345	7.52633	6.86667	5.305	5.063	5.4355	4.5265	4.1715	3.84825	6.77533	4.03433	3.2995	5.8615	
215.1297191_MZ	C11H20O4	Un	1.0	None	None	None	None	Undecanedioic acid has been found in parts of human aortas with advanced atherosclerotic lesions associated with intercellular matrix macromolecules and specifically with elastin, and may be the result of an increased hydrolysis of esters and (or) a decreased esterification. (PMID: 131675). Undecanedioic acid has been found (among other unusual dicarboxylic acids) in the urine from patients under hopantenate therapy during episodes of Reye's-like syndrome. (PMID: 2331533).	1; 11-Undecanedioate; 1; 11-Undecanedioic acid; 1; 9-Nonanedicarboxylate; 1; 9-Nonanedicarboxylic acid; Hendecanedioate; Hendecanedioic acid; Undecanedioate; Undecanedioic acid; Undecanedionate; Undecanedionic acid		None	None	None	4.006	2.3535	7.2355	4.7105	3.251	2.266	3.345	3.915	3.826	
215.1390294_MZ	C11H20O4	Un	1.0	None	None	None	None	Undecanedioic acid has been found in parts of human aortas with advanced atherosclerotic lesions associated with intercellular matrix macromolecules and specifically with elastin, and may be the result of an increased hydrolysis of esters and (or) a decreased esterification. (PMID: 131675). Undecanedioic acid has been found (among other unusual dicarboxylic acids) in the urine from patients under hopantenate therapy during episodes of Reye's-like syndrome. (PMID: 2331533).	1; 11-Undecanedioate; 1; 11-Undecanedioic acid; 1; 9-Nonanedicarboxylate; 1; 9-Nonanedicarboxylic acid; Hendecanedioate; Hendecanedioic acid; Undecanedioate; Undecanedioic acid; Undecanedionate; Undecanedionic acid		None	None	None	6.84475	6.51133	7.89175	7.35467	7.27433	6.503	4.9445	6.369	6.55833	7.8415	8.41075	4.89475	8.2255	6.281	7.1155	5.52425	6.67675	8.08875	
215.1400567_MZ	C11H20O4	Un	1.0	None	None	None	None	Undecanedioic acid has been found in parts of human aortas with advanced atherosclerotic lesions associated with intercellular matrix macromolecules and specifically with elastin, and may be the result of an increased hydrolysis of esters and (or) a decreased esterification. (PMID: 131675). Undecanedioic acid has been found (among other unusual dicarboxylic acids) in the urine from patients under hopantenate therapy during episodes of Reye's-like syndrome. (PMID: 2331533).	1; 11-Undecanedioate; 1; 11-Undecanedioic acid; 1; 9-Nonanedicarboxylate; 1; 9-Nonanedicarboxylic acid; Hendecanedioate; Hendecanedioic acid; Undecanedioate; Undecanedioic acid; Undecanedionate; Undecanedionic acid		None	None	None	3.84575	3.402	6.74425	5.125	3.166	1.876	4.7395	2.00725	1.623	5.20875	4.95775	3.64025	6.002	1.1765	5.08733	5.80025	4.73625	4.013	
216.1033275_MZ	C8H15N3O4	Un	1.0	None	None	None	None	N-a-Acetylcitrulline is an N-acetylated metabolite of citrulline that is part of the arginine biosynthetic pathway. Arginine biosynthesis is notable for its complexity and variability at the genetic level, and by its connection with several other pathways, such as pyrimidine and polyamine biosynthesis, and certain degradative pathways. The initial steps of the arginine biosynthetic pathways proceed via N-acetylated intermediates. The presumed reason for this is that the acetylation prevents the spontaneous cyclization of glutamate derivatives, which leads to proline biosynthesis. N-acetyl-L-ornithine can be transcarbamylated directly by the enzyme acetylornithine transcarbamylase, resulting in N-acetyl-L-citrulline. The enzyme acetylornithine deacetylase can accept N-acetyl-L-citrulline as a substrate, and can deacetylate it into citrulline. N-a-Acetylcitrulline is found in cases of deficiency of the urea cycle enzyme argininosuccinate synthase (EC 6.3.4.5) that leads to increased concentrations of citrulline and N-acetylcitrulline in the urine. (PMID: 14633929).	(2S)-2-(acetylamino)-5-[(aminocarbonyl)amino]pentanoate; (2S)-2-(acetylamino)-5-[(aminocarbonyl)amino]pentanoic acid; (2S)-2-acetamido-5-(carbamoylamino)pentanoate; (2S)-2-acetamido-5-(carbamoylamino)pentanoic acid; (S)-2-Acetamido-5-ureidopentanoate; (S)-2-Acetamido-5-ureidopentanoic acid; a-N-Acetylcitrulline; alpha-N-Acetylcitrulline; N-a-Acetylcitrulline; N-Acetyl citrulline; N-Acetyl-L-citrulline; N-alpha-Acetylcitrulline; N2-acetyl-N5-carbamoyl-L-Ornithine; Na-Acetyl-L-citrulline; OLN          		None	None	None	6.92275	7.66425	5.3815	4.12875	7.38675	9.541	5.4395	6.85875	5.6845	4.45225	5.026	7.67675	7.931	4.61625	5.44975	8.25925	7.16575	4.7135	
216.1220141_MZ	C9H19N3O3	Un	1.0	None	None	None	None	Gamma-glutamyl-L-putrescine is involved in the putrescine II degradation pathway. &#947;-glutamyl-L-putrescine reacts with H2O and O2 to produce &#947;-glutamyl-&#947;-aminobutyraldehyde, H2O2, and NH4+. &#947;-glutamyl-L-putrescine is formed from an ATP-driven reaction between putrescine, L-glutamate.	gamma-Glu-put; gamma-Glutamyl-putrescine; gamma-Glutamylputrescine; gamma-L Glutamylputrescine; gamma-L-Glutamylputrescine; N-(4-Aminobutyl)-L-glutamine  		None	None	None	3.7785	2.559	4.7855	6.3105	2.96767	4.233	2.9305	3.6865	2.49067	3.51567	3.15667	4.46167	3.968	2.9495	3.4215	2.513	2.536	3.5545	
217.0043921_MZ	C10H23N3O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Deoxyhypusine is an amino acid derivative of the unusual amino acid known as hypusine. It is a substrate of Deoxyhypusine synthase which catalyzes the cleavage of the polyamine spermidine and transfer of its 4-aminobutyl moiety to the &#949;-amino group of one specific lysine residue of the eIF-5A precursor to form deoxyhypusine and 1,3-diaminopropane. By the addition of a hydroxyl group to the deoxyhypusine residue deoxyhypusine hydroxylase mediates the formation of hypusine. (Wikipedia).	N(6)-(4-Aminobutyl)-L-lysine; N(6)-(4-Aminobutyl)lysine		None	None	None	8.59	1.32	4.299	0.264	0.329	1.5195	1.016	1.93333	2.583	3.594	3.671	0.374	0.1945	2.31	0.36	
217.0196159_MZ	C10H23N3O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Deoxyhypusine is an amino acid derivative of the unusual amino acid known as hypusine. It is a substrate of Deoxyhypusine synthase which catalyzes the cleavage of the polyamine spermidine and transfer of its 4-aminobutyl moiety to the &#949;-amino group of one specific lysine residue of the eIF-5A precursor to form deoxyhypusine and 1,3-diaminopropane. By the addition of a hydroxyl group to the deoxyhypusine residue deoxyhypusine hydroxylase mediates the formation of hypusine. (Wikipedia).	N(6)-(4-Aminobutyl)-L-lysine; N(6)-(4-Aminobutyl)lysine		None	None	None	5.08775	3.51633	3.33175	4.277	4.286	4.7805	5.3185	4.11967	3.96733	4.80525	5.33	4.46975	4.407	5.11325	3.0595	4.01067	5.144	
217.0409341_MZ	C10H23N3O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Deoxyhypusine is an amino acid derivative of the unusual amino acid known as hypusine. It is a substrate of Deoxyhypusine synthase which catalyzes the cleavage of the polyamine spermidine and transfer of its 4-aminobutyl moiety to the &#949;-amino group of one specific lysine residue of the eIF-5A precursor to form deoxyhypusine and 1,3-diaminopropane. By the addition of a hydroxyl group to the deoxyhypusine residue deoxyhypusine hydroxylase mediates the formation of hypusine. (Wikipedia).	N(6)-(4-Aminobutyl)-L-lysine; N(6)-(4-Aminobutyl)lysine		None	None	None	3.4295	4.672	6.87525	6.85433	2.8915	3.226	6.17275	4.694	4.7635	5.36925	4.49725	5.756	5.46	6.45175	7.0975	6.38425	5.78625	2.64	
217.0707628_MZ	C10H23N3O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Deoxyhypusine is an amino acid derivative of the unusual amino acid known as hypusine. It is a substrate of Deoxyhypusine synthase which catalyzes the cleavage of the polyamine spermidine and transfer of its 4-aminobutyl moiety to the &#949;-amino group of one specific lysine residue of the eIF-5A precursor to form deoxyhypusine and 1,3-diaminopropane. By the addition of a hydroxyl group to the deoxyhypusine residue deoxyhypusine hydroxylase mediates the formation of hypusine. (Wikipedia).	N(6)-(4-Aminobutyl)-L-lysine; N(6)-(4-Aminobutyl)lysine		None	None	None	8.34675	9.21975	8.962	9.046	9.111	9.004	8.647	8.938	8.78675	8.99875	8.66225	9.14375	9.132	8.3715	9.30075	8.738	9.385	8.42775	
217.1047520_MZ	C10H23N3O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Deoxyhypusine is an amino acid derivative of the unusual amino acid known as hypusine. It is a substrate of Deoxyhypusine synthase which catalyzes the cleavage of the polyamine spermidine and transfer of its 4-aminobutyl moiety to the &#949;-amino group of one specific lysine residue of the eIF-5A precursor to form deoxyhypusine and 1,3-diaminopropane. By the addition of a hydroxyl group to the deoxyhypusine residue deoxyhypusine hydroxylase mediates the formation of hypusine. (Wikipedia).	N(6)-(4-Aminobutyl)-L-lysine; N(6)-(4-Aminobutyl)lysine		None	None	None	7.49175	7.077	6.871	7.21475	6.857	7.362	6.003	6.3175	6.28275	6.91575	6.385	6.96825	7.116	6.17625	6.514	6.98875	7.07825	6.37475	
217.1081093_MZ	C10H23N3O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Deoxyhypusine is an amino acid derivative of the unusual amino acid known as hypusine. It is a substrate of Deoxyhypusine synthase which catalyzes the cleavage of the polyamine spermidine and transfer of its 4-aminobutyl moiety to the &#949;-amino group of one specific lysine residue of the eIF-5A precursor to form deoxyhypusine and 1,3-diaminopropane. By the addition of a hydroxyl group to the deoxyhypusine residue deoxyhypusine hydroxylase mediates the formation of hypusine. (Wikipedia).	N(6)-(4-Aminobutyl)-L-lysine; N(6)-(4-Aminobutyl)lysine		None	None	None	4.7225	5.203	4.04833	3.48933	3.4705	3.977	5.07875	4.394	5.091	4.503	5.5175	3.8245	3.09875	3.84	5.08167	3.45	4.94933	
217.1081465_MZ	C10H23N3O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Deoxyhypusine is an amino acid derivative of the unusual amino acid known as hypusine. It is a substrate of Deoxyhypusine synthase which catalyzes the cleavage of the polyamine spermidine and transfer of its 4-aminobutyl moiety to the &#949;-amino group of one specific lysine residue of the eIF-5A precursor to form deoxyhypusine and 1,3-diaminopropane. By the addition of a hydroxyl group to the deoxyhypusine residue deoxyhypusine hydroxylase mediates the formation of hypusine. (Wikipedia).	N(6)-(4-Aminobutyl)-L-lysine; N(6)-(4-Aminobutyl)lysine		None	None	None	6.935	6.42833	6.98025	6.4815	6.23267	6.984	8.6375	7.85375	6.9695	6.05875	6.54075	6.82925	6.10275	6.0985	6.81	6.15	5.5635	7.6215	
217.1192820_MZ	C10H23N3O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Deoxyhypusine is an amino acid derivative of the unusual amino acid known as hypusine. It is a substrate of Deoxyhypusine synthase which catalyzes the cleavage of the polyamine spermidine and transfer of its 4-aminobutyl moiety to the &#949;-amino group of one specific lysine residue of the eIF-5A precursor to form deoxyhypusine and 1,3-diaminopropane. By the addition of a hydroxyl group to the deoxyhypusine residue deoxyhypusine hydroxylase mediates the formation of hypusine. (Wikipedia).	N(6)-(4-Aminobutyl)-L-lysine; N(6)-(4-Aminobutyl)lysine		None	None	None	6.2685	4.374	4.291	3.746	1.672	2.5375	4.2455	4.9435	4.11933	3.5255	3.88167	1.9795	4.54533	
217.1193178_MZ	C10H23N3O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Deoxyhypusine is an amino acid derivative of the unusual amino acid known as hypusine. It is a substrate of Deoxyhypusine synthase which catalyzes the cleavage of the polyamine spermidine and transfer of its 4-aminobutyl moiety to the &#949;-amino group of one specific lysine residue of the eIF-5A precursor to form deoxyhypusine and 1,3-diaminopropane. By the addition of a hydroxyl group to the deoxyhypusine residue deoxyhypusine hydroxylase mediates the formation of hypusine. (Wikipedia).	N(6)-(4-Aminobutyl)-L-lysine; N(6)-(4-Aminobutyl)lysine		None	None	None	6.43375	5.78167	6.06075	5.40625	3.848	2.3375	5.997	4.827	4.04375	5.11667	5.807	5.4145	3.736	5.987	4.52925	5.356	3.79933	
217.1194095_MZ	C10H23N3O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Deoxyhypusine is an amino acid derivative of the unusual amino acid known as hypusine. It is a substrate of Deoxyhypusine synthase which catalyzes the cleavage of the polyamine spermidine and transfer of its 4-aminobutyl moiety to the &#949;-amino group of one specific lysine residue of the eIF-5A precursor to form deoxyhypusine and 1,3-diaminopropane. By the addition of a hydroxyl group to the deoxyhypusine residue deoxyhypusine hydroxylase mediates the formation of hypusine. (Wikipedia).	N(6)-(4-Aminobutyl)-L-lysine; N(6)-(4-Aminobutyl)lysine		None	None	None	7.987	3.0615	9.018	2.6385	1.253	2.946	3.689	1.526	4.862	6.338	3.425	9.144	5.06067	5.5595	2.369	4.9695	4.802	
217.1216418_MZ	C10H23N3O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Deoxyhypusine is an amino acid derivative of the unusual amino acid known as hypusine. It is a substrate of Deoxyhypusine synthase which catalyzes the cleavage of the polyamine spermidine and transfer of its 4-aminobutyl moiety to the &#949;-amino group of one specific lysine residue of the eIF-5A precursor to form deoxyhypusine and 1,3-diaminopropane. By the addition of a hydroxyl group to the deoxyhypusine residue deoxyhypusine hydroxylase mediates the formation of hypusine. (Wikipedia).	N(6)-(4-Aminobutyl)-L-lysine; N(6)-(4-Aminobutyl)lysine		None	None	None	5.73	4.282	7.944	7.242	5.22425	5.868	4.75433	7.511	4.76267	6.14925	7.10175	4.49475	5.8595	5.58167	4.98825	3.33067	5.475	6.215	
217.1437912_MZ	C9H17NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. Pantothenic acid, also called vitamin B5, is a water-soluble vitamin required to sustain life. Pantothenic acid is needed to form coenzyme-A (CoA), and is thus critical in the metabolism and synthesis of carbohydrates, proteins, and fats. Its name is derived from the Greek pantothen meaning "from everywhere" and small quantities of pantothenic acid are found in nearly every food, with high amounts in whole grain cereals, legumes, eggs, meat, and royal jelly.	(+)-Pantothenate; (+)-Pantothenic acid; (D)-(+)-Pantothenate; (D)-(+)-Pantothenic acid; (R)-pantothenate; Chick antidermatitis factor; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-b-alanine; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-beta-alanine; D-Pantothenate; D-Pantothenic acid; delta-Pantothenate; delta-Pantothenic acid; Pantothenate; Vitamin B5 		None	None	None	7.664	6.271	7.04	6.42275	6.32875	7.202	7.37125	6.79775	6.5445	6.438	6.7265	6.62725	5.8625	6.4125	6.483	6.58875	6.34225	6.6765	
217.1551065_MZ	C9H17NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. Pantothenic acid, also called vitamin B5, is a water-soluble vitamin required to sustain life. Pantothenic acid is needed to form coenzyme-A (CoA), and is thus critical in the metabolism and synthesis of carbohydrates, proteins, and fats. Its name is derived from the Greek pantothen meaning "from everywhere" and small quantities of pantothenic acid are found in nearly every food, with high amounts in whole grain cereals, legumes, eggs, meat, and royal jelly.	(+)-Pantothenate; (+)-Pantothenic acid; (D)-(+)-Pantothenate; (D)-(+)-Pantothenic acid; (R)-pantothenate; Chick antidermatitis factor; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-b-alanine; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-beta-alanine; D-Pantothenate; D-Pantothenic acid; delta-Pantothenate; delta-Pantothenic acid; Pantothenate; Vitamin B5 		None	None	None	5.0975	4.95933	4.67133	4.9105	5.3475	5.959	5.105	5.072	4.60867	3.97075	5.85375	3.54967	5.29833	4.5455	5.064	4.91975	6.004	6.94725	
217.1559593_MZ	C9H17NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. Pantothenic acid, also called vitamin B5, is a water-soluble vitamin required to sustain life. Pantothenic acid is needed to form coenzyme-A (CoA), and is thus critical in the metabolism and synthesis of carbohydrates, proteins, and fats. Its name is derived from the Greek pantothen meaning "from everywhere" and small quantities of pantothenic acid are found in nearly every food, with high amounts in whole grain cereals, legumes, eggs, meat, and royal jelly.	(+)-Pantothenate; (+)-Pantothenic acid; (D)-(+)-Pantothenate; (D)-(+)-Pantothenic acid; (R)-pantothenate; Chick antidermatitis factor; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-b-alanine; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-beta-alanine; D-Pantothenate; D-Pantothenic acid; delta-Pantothenate; delta-Pantothenic acid; Pantothenate; Vitamin B5 		None	None	None	4.236	5.146	5.707	6.329	6.2685	2.492	6.169	4.19167	5.7205	6.2485	5.609	4.739	4.55367	6.271	7.1865	3.9725	6.25367	
217.1583250_MZ	C9H17NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. Pantothenic acid, also called vitamin B5, is a water-soluble vitamin required to sustain life. Pantothenic acid is needed to form coenzyme-A (CoA), and is thus critical in the metabolism and synthesis of carbohydrates, proteins, and fats. Its name is derived from the Greek pantothen meaning "from everywhere" and small quantities of pantothenic acid are found in nearly every food, with high amounts in whole grain cereals, legumes, eggs, meat, and royal jelly.	(+)-Pantothenate; (+)-Pantothenic acid; (D)-(+)-Pantothenate; (D)-(+)-Pantothenic acid; (R)-pantothenate; Chick antidermatitis factor; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-b-alanine; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-beta-alanine; D-Pantothenate; D-Pantothenic acid; delta-Pantothenate; delta-Pantothenic acid; Pantothenate; Vitamin B5 		None	None	None	4.98	0.926	1.5355	0.2885	5.365	5.505	0.085	4.47	5.4965	4.8645	3.943	4.923	6.0215	
218.1020780_MZ	C9H17NO5	Un	1.0	None	None	None	None	Pantothenic acid, also called vitamin B5, is a water-soluble vitamin required to sustain life. Pantothenic acid is needed to form coenzyme-A (CoA), and is thus critical in the metabolism and synthesis of carbohydrates, proteins, and fats. Its name is derived from the Greek pantothen meaning "from everywhere" and small quantities of pantothenic acid are found in nearly every food, with high amounts in whole grain cereals, legumes, eggs, meat, and royal jelly.	(+)-Pantothenate; (+)-Pantothenic acid; (D)-(+)-Pantothenate; (D)-(+)-Pantothenic acid; (R)-pantothenate; Chick antidermatitis factor; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-b-alanine; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-beta-alanine; D-Pantothenate; D-Pantothenic acid; delta-Pantothenate; delta-Pantothenic acid; Pantothenate; Vitamin B5 		None	None	None	5.597	4.69433	4.46675	5.244	5.262	4.779	4.50733	6.972	3.69725	5.4215	4.19167	4.8575	6.4705	4.22333	4.925	4.158	3.86433	4.24633	
218.1033679_MZ	C9H17NO5	Un	1.0	None	None	None	None	Pantothenic acid, also called vitamin B5, is a water-soluble vitamin required to sustain life. Pantothenic acid is needed to form coenzyme-A (CoA), and is thus critical in the metabolism and synthesis of carbohydrates, proteins, and fats. Its name is derived from the Greek pantothen meaning "from everywhere" and small quantities of pantothenic acid are found in nearly every food, with high amounts in whole grain cereals, legumes, eggs, meat, and royal jelly.	(+)-Pantothenate; (+)-Pantothenic acid; (D)-(+)-Pantothenate; (D)-(+)-Pantothenic acid; (R)-pantothenate; Chick antidermatitis factor; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-b-alanine; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-beta-alanine; D-Pantothenate; D-Pantothenic acid; delta-Pantothenate; delta-Pantothenic acid; Pantothenate; Vitamin B5 		None	None	None	8.39375	8.04575	8.032	7.661	8.9445	8.063	9.47725	8.6915	8.234	6.825	8.394	8.5025	7.35825	8.46675	9.3555	7.995	7.826	9.5165	
218.1390748_MZ	C9H17NO5	Un	1.0	None	None	None	None	Putative assignment. Pantothenic acid, also called vitamin B5, is a water-soluble vitamin required to sustain life. Pantothenic acid is needed to form coenzyme-A (CoA), and is thus critical in the metabolism and synthesis of carbohydrates, proteins, and fats. Its name is derived from the Greek pantothen meaning "from everywhere" and small quantities of pantothenic acid are found in nearly every food, with high amounts in whole grain cereals, legumes, eggs, meat, and royal jelly.	(+)-Pantothenate; (+)-Pantothenic acid; (D)-(+)-Pantothenate; (D)-(+)-Pantothenic acid; (R)-pantothenate; Chick antidermatitis factor; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-b-alanine; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-beta-alanine; D-Pantothenate; D-Pantothenic acid; delta-Pantothenate; delta-Pantothenic acid; Pantothenate; Vitamin B5 		None	None	None	3.676	2.906	4.863	3.633	3.1715	6.1215	3.71833	5.73167	4.29167	4.82533	2.47333	4.4025	4.4885	5.2935	3.496	5.62467	
218.5606446_MZ	C9H17NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. Pantothenic acid, also called vitamin B5, is a water-soluble vitamin required to sustain life. Pantothenic acid is needed to form coenzyme-A (CoA), and is thus critical in the metabolism and synthesis of carbohydrates, proteins, and fats. Its name is derived from the Greek pantothen meaning "from everywhere" and small quantities of pantothenic acid are found in nearly every food, with high amounts in whole grain cereals, legumes, eggs, meat, and royal jelly.	(+)-Pantothenate; (+)-Pantothenic acid; (D)-(+)-Pantothenate; (D)-(+)-Pantothenic acid; (R)-pantothenate; Chick antidermatitis factor; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-b-alanine; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-beta-alanine; D-Pantothenate; D-Pantothenic acid; delta-Pantothenate; delta-Pantothenic acid; Pantothenate; Vitamin B5 		None	None	None	6.818	4.24725	5.60267	6.228	3.396	3.498	4.629	7.092	7.546	2.9525	8.382	3.129	1.001	7.0395	6.58833	
218.9606493_MZ	C16H12O_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Hydroxypyrene is a metabolite of the noncarcinogen pyrene found in urine that is always a component of PAH mixtures. 1-hydroxypyrene is an accepted biomarker of carcinogenic Polycyclic aromatic hydrocarbons (PAH) dose(PMID: 15159317). PAH are a diverse group of environmental carcinogens formed during the incomplete combustion of organic matter. PAHs are believed to play an important role as causes of human cancer, particularly in certain occupational settings and in cigarette smokers. (PMID: 15247141).	1-Hydroxy pyrene; 1-HYDROXYPYRENE; 1-Pyrenol; Pyren-1-ol		None	None	None	5.94025	5.30675	7.39233	6.40175	4.74575	6.8	4.65025	6.17433	5.42675	6.03475	5.404	6.002	5.6205	5.876	6.4295	7.382	5.6165	3.896	
219.0204147_MZ	C16H12O	Un	1.0	None	None	None	None	Putative assignment. 1-Hydroxypyrene is a metabolite of the noncarcinogen pyrene found in urine that is always a component of PAH mixtures. 1-hydroxypyrene is an accepted biomarker of carcinogenic Polycyclic aromatic hydrocarbons (PAH) dose(PMID: 15159317). PAH are a diverse group of environmental carcinogens formed during the incomplete combustion of organic matter. PAHs are believed to play an important role as causes of human cancer, particularly in certain occupational settings and in cigarette smokers. (PMID: 15247141).	1-Hydroxy pyrene; 1-HYDROXYPYRENE; 1-Pyrenol; Pyren-1-ol		None	None	None	3.695	3.53133	6.14625	7.46825	3.12867	2.942	4.22575	5.29975	4.116	5.9085	4.5355	4.87433	4.34167	4.21875	5.4575	6.94233	5.41475	3.71675	
219.0278681_MZ	C16H12O	Un	1.0	None	None	None	None	Putative assignment. 1-Hydroxypyrene is a metabolite of the noncarcinogen pyrene found in urine that is always a component of PAH mixtures. 1-hydroxypyrene is an accepted biomarker of carcinogenic Polycyclic aromatic hydrocarbons (PAH) dose(PMID: 15159317). PAH are a diverse group of environmental carcinogens formed during the incomplete combustion of organic matter. PAHs are believed to play an important role as causes of human cancer, particularly in certain occupational settings and in cigarette smokers. (PMID: 15247141).	1-Hydroxy pyrene; 1-HYDROXYPYRENE; 1-Pyrenol; Pyren-1-ol		None	None	None	5.017	4.67975	5.0375	3.67633	4.305	5.283	3.7485	4.15133	4.502	4.26875	4.10333	4.60967	3.2415	3.72225	4.778	6.11575	3.963	3.401	
219.0619247_MZ	C16H12O	Un	1.0	None	None	None	None	Putative assignment. 1-Hydroxypyrene is a metabolite of the noncarcinogen pyrene found in urine that is always a component of PAH mixtures. 1-hydroxypyrene is an accepted biomarker of carcinogenic Polycyclic aromatic hydrocarbons (PAH) dose(PMID: 15159317). PAH are a diverse group of environmental carcinogens formed during the incomplete combustion of organic matter. PAHs are believed to play an important role as causes of human cancer, particularly in certain occupational settings and in cigarette smokers. (PMID: 15247141).	1-Hydroxy pyrene; 1-HYDROXYPYRENE; 1-Pyrenol; Pyren-1-ol		None	None	None	6.655	6.9925	7.53175	6.21725	6.72875	8.601	6.47675	6.98425	6.18625	5.754	5.373	6.604	6.85375	5.928	4.68875	6.81925	6.51275	4.27533	
219.1351485_MZ	C16H12O	Un	1.0	None	None	None	None	Putative assignment. 1-Hydroxypyrene is a metabolite of the noncarcinogen pyrene found in urine that is always a component of PAH mixtures. 1-hydroxypyrene is an accepted biomarker of carcinogenic Polycyclic aromatic hydrocarbons (PAH) dose(PMID: 15159317). PAH are a diverse group of environmental carcinogens formed during the incomplete combustion of organic matter. PAHs are believed to play an important role as causes of human cancer, particularly in certain occupational settings and in cigarette smokers. (PMID: 15247141).	1-Hydroxy pyrene; 1-HYDROXYPYRENE; 1-Pyrenol; Pyren-1-ol		None	None	None	3.508	3.534	4.6895	3.27833	4.71633	4.732	4.847	3.87325	3.906	2.70567	4.548	2.348	5.6845	3.989	5.3975	4.42275	4.74033	5.0985	
219.1375324_MZ	C16H12O	Un	1.0	None	None	None	None	Putative assignment. 1-Hydroxypyrene is a metabolite of the noncarcinogen pyrene found in urine that is always a component of PAH mixtures. 1-hydroxypyrene is an accepted biomarker of carcinogenic Polycyclic aromatic hydrocarbons (PAH) dose(PMID: 15159317). PAH are a diverse group of environmental carcinogens formed during the incomplete combustion of organic matter. PAHs are believed to play an important role as causes of human cancer, particularly in certain occupational settings and in cigarette smokers. (PMID: 15247141).	1-Hydroxy pyrene; 1-HYDROXYPYRENE; 1-Pyrenol; Pyren-1-ol		None	None	None	4.353	4.81233	2.99525	2.6225	5.75	3.871	4.38167	5.04525	4.26133	5.0915	5.219	5.567	4.855	4.17475	4.859	4.97833	4.181	2.9545	
220.0622634_MZ	C7H11NO5S	Un	1.0	None	None	None	None	Putative assignment. S-(3-oxo-3-carboxy-n-propyl)cysteine is a cystathionine metabolite found in the urine of cystathioninuria patients; has a priming effect on 02- generation in human neutrophils (Biochemical and Biophysical Research Communications. Volume 269, Issue 2 , 16 March 2000, Pages 297-301 ).	0		None	None	None	5.291	4.0755	5.587	5.33533	3.961	4.118	4.782	4.92567	4.36925	4.092	5.622	4.064	3.07833	4.903	6.275	2.8765	4.8575	
220.0641051_MZ	C7H11NO5S	Un	1.0	None	None	None	None	Putative assignment. S-(3-oxo-3-carboxy-n-propyl)cysteine is a cystathionine metabolite found in the urine of cystathioninuria patients; has a priming effect on 02- generation in human neutrophils (Biochemical and Biophysical Research Communications. Volume 269, Issue 2 , 16 March 2000, Pages 297-301 ).	0		None	None	None	1.866	4.779	1.831	5.216	3.02167	2.6005	0.523	3.202	3.0825	1.8765	2.421	2.57767	2.168	2.0785	1.632	
220.1197109_MZ	C10H15N5O	Un	1.0	None	None	None	None	Dihydrozeatin is an intermediate in Zeatin biosynthesis. It is converted from dihydrozeatin riboside and is then converted to dihydrozeatin-O-glucoside via the enzyme glycosyltransferases (EC 2.4.1.- ).	2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol; N6-(4-Hydroxyisopentanyl)adenine		None	None	None	9.928	10.3378	9.95775	10.281	11.2102	10.174	10.9703	9.58375	10.208	9.391	10.0577	10.4462	10.0092	10.2858	10.71	9.803	10.1745	10.685	
220.1346281_MZ	C10H15N5O	Un	1.0	None	None	None	None	Dihydrozeatin is an intermediate in Zeatin biosynthesis. It is converted from dihydrozeatin riboside and is then converted to dihydrozeatin-O-glucoside via the enzyme glycosyltransferases (EC 2.4.1.- ).	2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol; N6-(4-Hydroxyisopentanyl)adenine		None	None	None	3.6305	0.599	5.9425	3.3155	4.6515	0.724	1.522	3.91475	3.65	5.2025	2.2505	1.852	2.008	2.459	6.64	6.405	1.349	
221.0144998_MZ	C8H14O7	Un	1.0	None	None	None	None	Putative assignment. Ethyl glucuronide is a natural human metabolite of Ethanol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	beta-D-Ethyl glucuronide; D-Ethyl glucuronide; Ethyl beta-D-glucopyranosiduronate; Ethyl beta-D-glucopyranosiduronic acid; Ethylglucuronide               		None	None	None	8.74425	8.086	6.9845	7.121	8.06425	9.274	7.20925	6.62475	7.899	6.53	7.518	8.47525	7.30425	8.23325	7.53025	8.9045	8.40775	7.45975	
221.0921145_MZ	C8H14O7	Un	1.0	None	None	None	None	Putative assignment. Ethyl glucuronide is a natural human metabolite of Ethanol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	beta-D-Ethyl glucuronide; D-Ethyl glucuronide; Ethyl beta-D-glucopyranosiduronate; Ethyl beta-D-glucopyranosiduronic acid; Ethylglucuronide               		None	None	None	5.46075	4.8065	4.8595	4.6675	4.45475	4.569	4.72575	3.8795	4.10825	5.51775	4.3955	5.683	6.16475	5.12675	5.31725	5.72833	4.54225	5.64575	
221.0930146_MZ	C8H14O7	Un	1.0	None	None	None	None	Putative assignment. Ethyl glucuronide is a natural human metabolite of Ethanol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	beta-D-Ethyl glucuronide; D-Ethyl glucuronide; Ethyl beta-D-glucopyranosiduronate; Ethyl beta-D-glucopyranosiduronic acid; Ethylglucuronide               		None	None	None	3.88133	3.65925	4.10233	5.017	4.21467	4.54133	2.978	1.811	3.35767	2.7155	4.834	3.82	4.281	4.32533	3.29225	4.03725	2.79675	
221.0933106_MZ	C8H14O7	Un	1.0	None	None	None	None	Putative assignment. Ethyl glucuronide is a natural human metabolite of Ethanol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	beta-D-Ethyl glucuronide; D-Ethyl glucuronide; Ethyl beta-D-glucopyranosiduronate; Ethyl beta-D-glucopyranosiduronic acid; Ethylglucuronide               		None	None	None	4.63867	4.76433	3.95875	4.6395	5.49075	3.149	4.50625	5.1425	3.78225	4.10033	4.43525	5.2405	4.225	4.4445	4.86925	4.96675	5.322	4.30525	
221.1207646_MZ	C8H14O7	Un	1.0	None	None	None	None	Putative assignment. Ethyl glucuronide is a natural human metabolite of Ethanol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	beta-D-Ethyl glucuronide; D-Ethyl glucuronide; Ethyl beta-D-glucopyranosiduronate; Ethyl beta-D-glucopyranosiduronic acid; Ethylglucuronide               		None	None	None	7.97675	7.5025	7.39275	7.8825	7.36325	8.358	7.02925	6.856	6.93225	7.4345	7.0245	7.83175	7.2865	7.20525	6.965	8.35825	7.63225	6.858	
221.1223192_MZ	C8H14O7	Un	1.0	None	None	None	None	Putative assignment. Ethyl glucuronide is a natural human metabolite of Ethanol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	beta-D-Ethyl glucuronide; D-Ethyl glucuronide; Ethyl beta-D-glucopyranosiduronate; Ethyl beta-D-glucopyranosiduronic acid; Ethylglucuronide               		None	None	None	4.18033	4.8125	1.6725	4.33467	4.856	3.63825	2.80725	3.11667	4.09867	2.98575	2.71275	5.44867	3.50033	3.48233	3.532	3.57433	3.8845	
221.1319139_MZ	C8H14O7	Un	1.0	None	None	None	None	Putative assignment. Ethyl glucuronide is a natural human metabolite of Ethanol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	beta-D-Ethyl glucuronide; D-Ethyl glucuronide; Ethyl beta-D-glucopyranosiduronate; Ethyl beta-D-glucopyranosiduronic acid; Ethylglucuronide               		None	None	None	5.66025	6.04175	6.13	6.05675	5.30775	5.652	5.9005	5.9335	5.27225	5.40625	6.41375	5.73525	5.1205	5.9845	6.0955	6.40575	5.935	5.84625	
221.1498800_MZ	C8H14O7_circa	Un	1.0	None	None	None	None	Provisional assignment. Ethyl glucuronide is a natural human metabolite of Ethanol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	beta-D-Ethyl glucuronide; D-Ethyl glucuronide; Ethyl beta-D-glucopyranosiduronate; Ethyl beta-D-glucopyranosiduronic acid; Ethylglucuronide               		None	None	None	4.77733	4.77067	5.3465	3.85333	4.52275	3.083	5.08125	5.48225	4.315	3.88325	6.0355	5.9205	3.47533	5.616	5.59275	4.5475	4.58675	5.19625	
221.1515314_MZ	C8H14O7_circa	Un	1.0	None	None	None	None	Provisional assignment. Ethyl glucuronide is a natural human metabolite of Ethanol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	beta-D-Ethyl glucuronide; D-Ethyl glucuronide; Ethyl beta-D-glucopyranosiduronate; Ethyl beta-D-glucopyranosiduronic acid; Ethylglucuronide               		None	None	None	4.805	3.9915	5.62475	4.609	3.1435	4.527	6.2015	5.48125	4.364	4.92033	4.67275	4.42925	3.22967	4.6225	4.30067	3.4065	3.76633	4.30775	
221.1522253_MZ	C8H14O7_circa	Un	1.0	None	None	None	None	Provisional assignment. Ethyl glucuronide is a natural human metabolite of Ethanol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	beta-D-Ethyl glucuronide; D-Ethyl glucuronide; Ethyl beta-D-glucopyranosiduronate; Ethyl beta-D-glucopyranosiduronic acid; Ethylglucuronide               		None	None	None	6.035	5.68633	6.601	5.8545	5.8345	4.962	7.0745	6.3765	5.0855	5.9305	6.51525	5.61375	5.15175	5.656	5.9825	5.50375	5.845	6.1775	
221.9991328_MZ	C10H9NO5	Un	1.0	None	None	None	None	Putative assignment. 4-(2 Amino-3-hydroxyphenyl)-2,4-dioxobutanoate is found in the tryptophan metabolic pathway and is an intermediate in tryptophan degradation [Kegg: C05645]. More specifically it is an intermediate in the conversion of 3-hydroxy-L-kynurenine to xanthurenate. The conversion is catalyzed by kynurenine aminotransferase (EC 2.6.1.7).	4-(2-Amino-3-hydroxyphenyl)-2; 4-dioxobutanoate; 4-(2-Amino-3-hydroxyphenyl)-2; 4-dioxobutanoic acid		None	None	None	2.781	4.455	5.19	4.9325	1.76267	3.7965	4.48	4.383	3.97775	5.886	7.022	5.21267	
221.9992457_MZ	C10H9NO5	Un	1.0	None	None	None	None	Putative assignment. 4-(2 Amino-3-hydroxyphenyl)-2,4-dioxobutanoate is found in the tryptophan metabolic pathway and is an intermediate in tryptophan degradation [Kegg: C05645]. More specifically it is an intermediate in the conversion of 3-hydroxy-L-kynurenine to xanthurenate. The conversion is catalyzed by kynurenine aminotransferase (EC 2.6.1.7).	4-(2-Amino-3-hydroxyphenyl)-2; 4-dioxobutanoate; 4-(2-Amino-3-hydroxyphenyl)-2; 4-dioxobutanoic acid		None	None	None	7.20633	5.3475	7.0635	5.69533	6.5675	8.186	5.82367	6.54667	4.08975	4.68025	6.02667	5.69275	3.4805	5.86825	6.1375	7.9385	6.37667	5.0255	
222.0255906_MZ	C10H9NO5	Un	1.0	None	None	None	None	4-(2 Amino-3-hydroxyphenyl)-2,4-dioxobutanoate is found in the tryptophan metabolic pathway and is an intermediate in tryptophan degradation [Kegg: C05645]. More specifically it is an intermediate in the conversion of 3-hydroxy-L-kynurenine to xanthurenate. The conversion is catalyzed by kynurenine aminotransferase (EC 2.6.1.7).	4-(2-Amino-3-hydroxyphenyl)-2; 4-dioxobutanoate; 4-(2-Amino-3-hydroxyphenyl)-2; 4-dioxobutanoic acid		None	None	None	2.7	2.9425	2.79633	1.67567	8.274	3.05867	6.82275	2.85725	2.01567	3.54675	3.1885	2.204	4.072	3.51575	3.323	1.759	2.89475	
222.0409901_MZ	C10H9NO5	Un	1.0	None	None	None	None	4-(2 Amino-3-hydroxyphenyl)-2,4-dioxobutanoate is found in the tryptophan metabolic pathway and is an intermediate in tryptophan degradation [Kegg: C05645]. More specifically it is an intermediate in the conversion of 3-hydroxy-L-kynurenine to xanthurenate. The conversion is catalyzed by kynurenine aminotransferase (EC 2.6.1.7).	4-(2-Amino-3-hydroxyphenyl)-2; 4-dioxobutanoate; 4-(2-Amino-3-hydroxyphenyl)-2; 4-dioxobutanoic acid		None	None	None	6.57	8.494	7.765	6.27625	4.8365	5.128	6.838	7.2745	6.58325	7.2405	6.63967	7.04667	5.349	5.69	10.11	3.497	7.5775	5.52675	
222.0635948_MZ	C10H9NO5	Un	1.0	None	None	None	None	4-(2 Amino-3-hydroxyphenyl)-2,4-dioxobutanoate is found in the tryptophan metabolic pathway and is an intermediate in tryptophan degradation [Kegg: C05645]. More specifically it is an intermediate in the conversion of 3-hydroxy-L-kynurenine to xanthurenate. The conversion is catalyzed by kynurenine aminotransferase (EC 2.6.1.7).	4-(2-Amino-3-hydroxyphenyl)-2; 4-dioxobutanoate; 4-(2-Amino-3-hydroxyphenyl)-2; 4-dioxobutanoic acid		None	None	None	3.315	3.523	2.90267	3.831	2.6985	3.707	2.78767	4.208	4.587	2.335	3.497	4.1985	3.9725	2.9905	2.971	3.8025	4.128	3.126	
222.0780814_MZ	C10H9NO5	Un	1.0	None	None	None	None	Putative assignment. 4-(2 Amino-3-hydroxyphenyl)-2,4-dioxobutanoate is found in the tryptophan metabolic pathway and is an intermediate in tryptophan degradation [Kegg: C05645]. More specifically it is an intermediate in the conversion of 3-hydroxy-L-kynurenine to xanthurenate. The conversion is catalyzed by kynurenine aminotransferase (EC 2.6.1.7).	4-(2-Amino-3-hydroxyphenyl)-2; 4-dioxobutanoate; 4-(2-Amino-3-hydroxyphenyl)-2; 4-dioxobutanoic acid		None	None	None	7.56475	7.52567	7.728	9.18375	6.6365	7.073	6.8785	8.22625	8.752	6.88925	7.13375	7.8775	8.05625	8.472	6.88325	5.6105	6.2565	7.30175	
222.9917316_MZ	C10H12N2O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Hydroxykynurenine or L-3-Hydroxykynurenine or 5-Hydroxykynurenine	3-(3-Hydroxyanthraniloyl)-Alanine; 3-Hydroxy-DL-kynurenine; 3-Hydroxy-Kynurenine; 3-Hydroxykynurenine; DL-3-Hydroxykynurenine; Hydroxykinurenine; Hydroxykynurenine; OH-Kynurenine 		None	None	None	3.844	3.538	5.79475	2.677	4.727	3.1285	1.654	3.2345	2.249	5.192	2.618	3.396	
223.1012730_MZ	C10H12N2O4	Un	1.0	None	None	None	None	Putative assignment. Hydroxykynurenine or L-3-Hydroxykynurenine or 5-Hydroxykynurenine	3-(3-Hydroxyanthraniloyl)-Alanine; 3-Hydroxy-DL-kynurenine; 3-Hydroxy-Kynurenine; 3-Hydroxykynurenine; DL-3-Hydroxykynurenine; Hydroxykinurenine; Hydroxykynurenine; OH-Kynurenine 		None	None	None	3.478	4.526	3.1405	4.258	3.526	3.72	4.4635	5.00867	4.369	3.92067	5.34033	3.287	2.59475	4.16425	5.28	4.042	3.489	5.44025	
223.1318280_MZ	C14H24O2	Un	1.0	None	None	None	None	Putative assignment. 5,8-Tetradecadienoic acid is an intermediate of unsaturated fatty acid oxidation. An increase of 5,8-Tetradecadienoic acid in plasma is associated with acyl-CoA dehydrogenase deficiency disorders. (PMID 7586519).	5; 8-Tetradecadienoate; 5; 8-Tetradecadienoic acid		None	None	None	10.7872	10.4435	10.1973	10.6675	10.1508	11.133	9.56475	9.54	9.5935	10.2095	9.62125	10.4707	10.065	9.731	9.947	10.819	10.3685	9.70725	
223.1318515_MZ	C14H24O2	Un	1.0	None	None	None	None	Putative assignment. 5,8-Tetradecadienoic acid is an intermediate of unsaturated fatty acid oxidation. An increase of 5,8-Tetradecadienoic acid in plasma is associated with acyl-CoA dehydrogenase deficiency disorders. (PMID 7586519).	5; 8-Tetradecadienoate; 5; 8-Tetradecadienoic acid		None	None	None	8.75075	8.686	8.3205	8.87775	8.223	9.361	7.846	7.5505	7.82025	8.3835	7.76075	8.40075	8.273	7.75725	8.156	8.761	8.52975	7.86125	
223.1661282_MZ	C14H24O2	Un	1.0	None	None	None	None	5,8-Tetradecadienoic acid is an intermediate of unsaturated fatty acid oxidation. An increase of 5,8-Tetradecadienoic acid in plasma is associated with acyl-CoA dehydrogenase deficiency disorders. (PMID 7586519).	5; 8-Tetradecadienoate; 5; 8-Tetradecadienoic acid		None	None	None	3.54975	2.725	2.4065	3.00675	2.22325	3.631	2.18525	1.8295	3.15775	3.26475	2.87175	2.44	2.19875	4.53825	3.332	3.2095	3.05925	3.97675	
223.1705108_MZ	C14H24O2	Un	1.0	None	None	None	None	5,8-Tetradecadienoic acid is an intermediate of unsaturated fatty acid oxidation. An increase of 5,8-Tetradecadienoic acid in plasma is associated with acyl-CoA dehydrogenase deficiency disorders. (PMID 7586519).	5; 8-Tetradecadienoate; 5; 8-Tetradecadienoic acid		None	None	None	7.8675	3.562	1.44867	2.271	0.901	1.225	2.51	1.01767	8.03	7.715	2.60933	2.119	5.6795	4.11275	4.822	3.797	3.89625	8.418	
223.6426660_MZ	C8H15NOS2_circa	Un	1.0	None	None	None	None	Provisional assignment. Lipoamide is the oxidized form of glutathione. (PMID:8957191). Lipoamide is a trivial name for 6,8-dithiooctanoic amide. It is 6,8-dithiooctanoic acid's functional form where the carboxyl group is attached to protein (or any other amine) by an amide linkage (containing -NH2) to an amino group. Lipoamide forms a thioester bond, oxidizing the disulfide bond, with acetaldehyde (pyruvate after it has been decarboxylated). It then transfers the acetaldehyde group to CoA which can then continue in the TCA cycle. (Wikipedia). Lipoamide is an intermediate in glycolysis/gluconeogenesis, citrate cycle (TCA cycle), alanine, aspartate and pyruvate metabolism, and valine, leucine and isoleucine degradation (KEGG:C00248). It is generated from dihydrolipoamide via the enzyme dihydrolipoamide dehydrogenase (EC:1.8.1.4) and then converted to S-glutaryl-dihydrolipoamide via the enzyme oxoglutarate dehydrogenase (EC:1.2.4.2).	1; 2-Dithiolane-3-pentanamide; 5-(1; 2-Dithiolan-3-yl)-pentanamide; 5-(1; 2-Dithiolan-3-yl)pentanamide; 5-(1; 2-Dithiolan-3-yl)valeramide; 5-(Dithiolan-3-yl)valeramide; alpha-Lipoate; alpha-Lipoic acid; alpha-Lipoic acid amide; Dl-6-Thioctic amide; DL-lipoamide; Lipamide; Lipoacin; Lipoamid; Lipoicin; Lipozyme; Lypoaran; Pathoclon; Thioami; Thioctamid; Thioctamide; Thioctic acid amide; Thioctic acid amide (jan); Thiotomin; Ticolin; Vitamin N     		None	None	None	5.175	4.884	4.402	4.222	5.5725	4.198	5.26575	4.7285	6.024	5.864	6.1475	4.414	4.93	6.52	4.796	4.34367	4.7725	5.10567	
224.0238123_MZ	C8H15NOS2	Un	1.0	None	None	None	None	Putative assignment. Lipoamide is the oxidized form of glutathione. (PMID:8957191). Lipoamide is a trivial name for 6,8-dithiooctanoic amide. It is 6,8-dithiooctanoic acid's functional form where the carboxyl group is attached to protein (or any other amine) by an amide linkage (containing -NH2) to an amino group. Lipoamide forms a thioester bond, oxidizing the disulfide bond, with acetaldehyde (pyruvate after it has been decarboxylated). It then transfers the acetaldehyde group to CoA which can then continue in the TCA cycle. (Wikipedia). Lipoamide is an intermediate in glycolysis/gluconeogenesis, citrate cycle (TCA cycle), alanine, aspartate and pyruvate metabolism, and valine, leucine and isoleucine degradation (KEGG:C00248). It is generated from dihydrolipoamide via the enzyme dihydrolipoamide dehydrogenase (EC:1.8.1.4) and then converted to S-glutaryl-dihydrolipoamide via the enzyme oxoglutarate dehydrogenase (EC:1.2.4.2).	1; 2-Dithiolane-3-pentanamide; 5-(1; 2-Dithiolan-3-yl)-pentanamide; 5-(1; 2-Dithiolan-3-yl)pentanamide; 5-(1; 2-Dithiolan-3-yl)valeramide; 5-(Dithiolan-3-yl)valeramide; alpha-Lipoate; alpha-Lipoic acid; alpha-Lipoic acid amide; Dl-6-Thioctic amide; DL-lipoamide; Lipamide; Lipoacin; Lipoamid; Lipoicin; Lipozyme; Lypoaran; Pathoclon; Thioami; Thioctamid; Thioctamide; Thioctic acid amide; Thioctic acid amide (jan); Thiotomin; Ticolin; Vitamin N     		None	None	None	4.416	6.43967	1.946	4.121	5.68867	3.432	4.084	3.77	4.873	4.7585	6.707	4.433	4.518	
224.0797478_MZ	C8H15NOS2	Un	1.0	None	None	None	None	Lipoamide is the oxidized form of glutathione. (PMID:8957191). Lipoamide is a trivial name for 6,8-dithiooctanoic amide. It is 6,8-dithiooctanoic acid's functional form where the carboxyl group is attached to protein (or any other amine) by an amide linkage (containing -NH2) to an amino group. Lipoamide forms a thioester bond, oxidizing the disulfide bond, with acetaldehyde (pyruvate after it has been decarboxylated). It then transfers the acetaldehyde group to CoA which can then continue in the TCA cycle. (Wikipedia). Lipoamide is an intermediate in glycolysis/gluconeogenesis, citrate cycle (TCA cycle), alanine, aspartate and pyruvate metabolism, and valine, leucine and isoleucine degradation (KEGG:C00248). It is generated from dihydrolipoamide via the enzyme dihydrolipoamide dehydrogenase (EC:1.8.1.4) and then converted to S-glutaryl-dihydrolipoamide via the enzyme oxoglutarate dehydrogenase (EC:1.2.4.2).	1; 2-Dithiolane-3-pentanamide; 5-(1; 2-Dithiolan-3-yl)-pentanamide; 5-(1; 2-Dithiolan-3-yl)pentanamide; 5-(1; 2-Dithiolan-3-yl)valeramide; 5-(Dithiolan-3-yl)valeramide; alpha-Lipoate; alpha-Lipoic acid; alpha-Lipoic acid amide; Dl-6-Thioctic amide; DL-lipoamide; Lipamide; Lipoacin; Lipoamid; Lipoicin; Lipozyme; Lypoaran; Pathoclon; Thioami; Thioctamid; Thioctamide; Thioctic acid amide; Thioctic acid amide (jan); Thiotomin; Ticolin; Vitamin N     		None	None	None	7.31	7.12725	7.0605	5.739	7.814	7.93	6.774	6.631	6.6185	5.96175	5.07375	7.64325	7.17175	6.341	5.4415	7.47075	7.9345	5.351	
224.0882414_MZ	C8H15NOS2	Un	1.0	None	None	None	None	Putative assignment. Lipoamide is the oxidized form of glutathione. (PMID:8957191). Lipoamide is a trivial name for 6,8-dithiooctanoic amide. It is 6,8-dithiooctanoic acid's functional form where the carboxyl group is attached to protein (or any other amine) by an amide linkage (containing -NH2) to an amino group. Lipoamide forms a thioester bond, oxidizing the disulfide bond, with acetaldehyde (pyruvate after it has been decarboxylated). It then transfers the acetaldehyde group to CoA which can then continue in the TCA cycle. (Wikipedia). Lipoamide is an intermediate in glycolysis/gluconeogenesis, citrate cycle (TCA cycle), alanine, aspartate and pyruvate metabolism, and valine, leucine and isoleucine degradation (KEGG:C00248). It is generated from dihydrolipoamide via the enzyme dihydrolipoamide dehydrogenase (EC:1.8.1.4) and then converted to S-glutaryl-dihydrolipoamide via the enzyme oxoglutarate dehydrogenase (EC:1.2.4.2).	1; 2-Dithiolane-3-pentanamide; 5-(1; 2-Dithiolan-3-yl)-pentanamide; 5-(1; 2-Dithiolan-3-yl)pentanamide; 5-(1; 2-Dithiolan-3-yl)valeramide; 5-(Dithiolan-3-yl)valeramide; alpha-Lipoate; alpha-Lipoic acid; alpha-Lipoic acid amide; Dl-6-Thioctic amide; DL-lipoamide; Lipamide; Lipoacin; Lipoamid; Lipoicin; Lipozyme; Lypoaran; Pathoclon; Thioami; Thioctamid; Thioctamide; Thioctic acid amide; Thioctic acid amide (jan); Thiotomin; Ticolin; Vitamin N     		None	None	None	3.97133	5.735	4.368	4.68725	5.142	5.608	5.33133	5.111	4.28675	4.64467	3.76475	5.016	5.30367	4.376	4.7315	5.48175	5.1105	4.63975	
224.1089258_MZ	C8H15NOS2	Un	1.0	None	None	None	None	Putative assignment. Lipoamide is the oxidized form of glutathione. (PMID:8957191). Lipoamide is a trivial name for 6,8-dithiooctanoic amide. It is 6,8-dithiooctanoic acid's functional form where the carboxyl group is attached to protein (or any other amine) by an amide linkage (containing -NH2) to an amino group. Lipoamide forms a thioester bond, oxidizing the disulfide bond, with acetaldehyde (pyruvate after it has been decarboxylated). It then transfers the acetaldehyde group to CoA which can then continue in the TCA cycle. (Wikipedia). Lipoamide is an intermediate in glycolysis/gluconeogenesis, citrate cycle (TCA cycle), alanine, aspartate and pyruvate metabolism, and valine, leucine and isoleucine degradation (KEGG:C00248). It is generated from dihydrolipoamide via the enzyme dihydrolipoamide dehydrogenase (EC:1.8.1.4) and then converted to S-glutaryl-dihydrolipoamide via the enzyme oxoglutarate dehydrogenase (EC:1.2.4.2).	1; 2-Dithiolane-3-pentanamide; 5-(1; 2-Dithiolan-3-yl)-pentanamide; 5-(1; 2-Dithiolan-3-yl)pentanamide; 5-(1; 2-Dithiolan-3-yl)valeramide; 5-(Dithiolan-3-yl)valeramide; alpha-Lipoate; alpha-Lipoic acid; alpha-Lipoic acid amide; Dl-6-Thioctic amide; DL-lipoamide; Lipamide; Lipoacin; Lipoamid; Lipoicin; Lipozyme; Lypoaran; Pathoclon; Thioami; Thioctamid; Thioctamide; Thioctic acid amide; Thioctic acid amide (jan); Thiotomin; Ticolin; Vitamin N     		None	None	None	4.56325	4.50725	4.108	4.6175	3.99175	2.908	3.51475	4.562	3.398	2.946	3.64725	4.86875	3.3725	4.22775	4.403	6.7985	4.55025	4.29975	
225.0769478_MZ	C9H14N4O3	Un	1.0	None	None	None	None	Carnosine or (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin	b-Alanyl-L-histidine; b-Alanylhistidine; beta-Alanyl-L-histidine; beta-Alanylhistidine; Carnosine; Ignotine; Karnozin; Karnozzn; L-Carnosine; N-(3-Aminopropanoyl)histidine; N-(b-Alanyl)-L-histidine; N-b-Alanyl-L-Histidine; N-beta-Alanyl-L-Histidine; Sevitin 		None	None	None	7.17125	6.37175	6.84675	6.98525	6.629	7.473	7.76975	6.68725	6.934	6.76525	6.68075	6.64325	6.6415	6.746	6.8775	6.64775	6.317	7.062	
225.0875793_MZ	C9H14N4O3	Un	1.0	None	None	None	None	Carnosine or (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin	b-Alanyl-L-histidine; b-Alanylhistidine; beta-Alanyl-L-histidine; beta-Alanylhistidine; Carnosine; Ignotine; Karnozin; Karnozzn; L-Carnosine; N-(3-Aminopropanoyl)histidine; N-(b-Alanyl)-L-histidine; N-b-Alanyl-L-Histidine; N-beta-Alanyl-L-Histidine; Sevitin 		None	None	None	5.0405	6.407	5.52533	5.2175	5.0095	6.168	5.5505	4.77575	4.727	5.49333	5.204	5.31875	4.5665	4.6465	5.1	5.05875	4.66625	4.90125	
225.0908420_MZ	C9H14N4O3	Un	1.0	None	None	None	None	Carnosine or (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin	b-Alanyl-L-histidine; b-Alanylhistidine; beta-Alanyl-L-histidine; beta-Alanylhistidine; Carnosine; Ignotine; Karnozin; Karnozzn; L-Carnosine; N-(3-Aminopropanoyl)histidine; N-(b-Alanyl)-L-histidine; N-b-Alanyl-L-Histidine; N-beta-Alanyl-L-Histidine; Sevitin 		None	None	None	6.6825	5.847	6.4885	7.2115	5.8705	5.992	6.36025	6.1605	6.29075	6.46525	6.54275	6.3745	6.181	6.40025	6.2985	6.4275	5.81175	6.775	
225.1114992_MZ	C9H14N4O3	Un	1.0	None	None	None	None	Carnosine or (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin	b-Alanyl-L-histidine; b-Alanylhistidine; beta-Alanyl-L-histidine; beta-Alanylhistidine; Carnosine; Ignotine; Karnozin; Karnozzn; L-Carnosine; N-(3-Aminopropanoyl)histidine; N-(b-Alanyl)-L-histidine; N-b-Alanyl-L-Histidine; N-beta-Alanyl-L-Histidine; Sevitin 		None	None	None	10.0033	9.3865	8.9825	9.43525	9.54075	10.1	9.7475	9.1805	9.0205	8.59325	8.933	9.51625	8.5735	8.65425	8.98025	9.379	8.9845	9.01	
225.1130734_MZ	C9H14N4O3	Un	1.0	None	None	None	None	Carnosine or (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin	b-Alanyl-L-histidine; b-Alanylhistidine; beta-Alanyl-L-histidine; beta-Alanylhistidine; Carnosine; Ignotine; Karnozin; Karnozzn; L-Carnosine; N-(3-Aminopropanoyl)histidine; N-(b-Alanyl)-L-histidine; N-b-Alanyl-L-Histidine; N-beta-Alanyl-L-Histidine; Sevitin 		None	None	None	7.0135	3.204	10.7205	5.28267	2.853	10.1805	5.11725	3.60533	4.6235	6.5035	2.05	1.543	3.65533	8.1285	5.73	
225.1158466_MZ	C9H14N4O3	Un	1.0	None	None	None	None	Carnosine or (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin	b-Alanyl-L-histidine; b-Alanylhistidine; beta-Alanyl-L-histidine; beta-Alanylhistidine; Carnosine; Ignotine; Karnozin; Karnozzn; L-Carnosine; N-(3-Aminopropanoyl)histidine; N-(b-Alanyl)-L-histidine; N-b-Alanyl-L-Histidine; N-beta-Alanyl-L-Histidine; Sevitin 		None	None	None	6.80125	7.3075	6.60075	7.4805	7.3325	6.491	6.39925	6.51525	6.1215	5.91375	6.45675	7.41575	6.17125	6.93325	6.845	8.24	6.95225	7.12325	
225.1445070_MZ	C9H14N4O3	Un	1.0	None	None	None	None	Putative assignment. Carnosine or (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin	b-Alanyl-L-histidine; b-Alanylhistidine; beta-Alanyl-L-histidine; beta-Alanylhistidine; Carnosine; Ignotine; Karnozin; Karnozzn; L-Carnosine; N-(3-Aminopropanoyl)histidine; N-(b-Alanyl)-L-histidine; N-b-Alanyl-L-Histidine; N-beta-Alanyl-L-Histidine; Sevitin 		None	None	None	5.76025	5.31275	5.6145	6.3395	5.51425	6.022	6.496	6.3875	5.9275	5.6405	6.2835	5.18825	4.6705	5.8845	5.0625	6.08075	5.251	5.98575	
226.0732313_MZ	C5H10NO7P	Un	1.0	None	None	None	None	Putative assignment. L-Glutamic acid 5-phosphate is an intermediate in the urea cycle and the metabolism of amino groups. It is a substrate of aldehyde dehydrogenase 18 family, member A1 [EC:2.7.2.11 1.2.1.41] (KEGG)In citrulline biosynthesis, it is a substrate of the enzyme glutamate-5-semialdehyde dehydrogenase [EC 1.2.1.41] and in proline synthesis it is a substrate of the enzyme Glutamate 5-kinase [EC 2.7.2.11] (BioCyc).	L-gamma-Glutamyl-5-P; L-gamma-Glutamyl-5-phosphate; L-Glutamate 5-phosphate; L-Glutamate-5-phosphate; L-Glutamic acid 5-phosphate; L-Glutamyl 5-phosphate; L-Glutamyl-5-P              		None	None	None	6.4795	7.1145	5.86	4.042	8.30225	8.246	5.62075	6.307	5.10975	5.72925	4.2325	7.8655	6.924	4.9105	5.23875	8.61525	6.4635	4.9835	
226.0862970_MZ	C5H10NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. L-Glutamic acid 5-phosphate is an intermediate in the urea cycle and the metabolism of amino groups. It is a substrate of aldehyde dehydrogenase 18 family, member A1 [EC:2.7.2.11 1.2.1.41] (KEGG)In citrulline biosynthesis, it is a substrate of the enzyme glutamate-5-semialdehyde dehydrogenase [EC 1.2.1.41] and in proline synthesis it is a substrate of the enzyme Glutamate 5-kinase [EC 2.7.2.11] (BioCyc).	L-gamma-Glutamyl-5-P; L-gamma-Glutamyl-5-phosphate; L-Glutamate 5-phosphate; L-Glutamate-5-phosphate; L-Glutamic acid 5-phosphate; L-Glutamyl 5-phosphate; L-Glutamyl-5-P              		None	None	None	5.61225	6.09525	6.31075	5.85	7.81233	6.841	5.9955	7.4275	6.24067	6.50767	6.829	6.746	6.3165	5.64975	6.572	5.4725	5.23133	5.7075	
226.1089188_MZ	C5H10NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. L-Glutamic acid 5-phosphate is an intermediate in the urea cycle and the metabolism of amino groups. It is a substrate of aldehyde dehydrogenase 18 family, member A1 [EC:2.7.2.11 1.2.1.41] (KEGG)In citrulline biosynthesis, it is a substrate of the enzyme glutamate-5-semialdehyde dehydrogenase [EC 1.2.1.41] and in proline synthesis it is a substrate of the enzyme Glutamate 5-kinase [EC 2.7.2.11] (BioCyc).	L-gamma-Glutamyl-5-P; L-gamma-Glutamyl-5-phosphate; L-Glutamate 5-phosphate; L-Glutamate-5-phosphate; L-Glutamic acid 5-phosphate; L-Glutamyl 5-phosphate; L-Glutamyl-5-P              		None	None	None	7.06825	6.5065	6.47375	6.21925	6.757	6.657	5.89075	6.606	5.60125	7.17625	7.62575	6.2835	7.81525	5.96025	6.40675	5.81325	5.95825	8.90975	
226.1182569_MZ	C5H10NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. L-Glutamic acid 5-phosphate is an intermediate in the urea cycle and the metabolism of amino groups. It is a substrate of aldehyde dehydrogenase 18 family, member A1 [EC:2.7.2.11 1.2.1.41] (KEGG)In citrulline biosynthesis, it is a substrate of the enzyme glutamate-5-semialdehyde dehydrogenase [EC 1.2.1.41] and in proline synthesis it is a substrate of the enzyme Glutamate 5-kinase [EC 2.7.2.11] (BioCyc).	L-gamma-Glutamyl-5-P; L-gamma-Glutamyl-5-phosphate; L-Glutamate 5-phosphate; L-Glutamate-5-phosphate; L-Glutamic acid 5-phosphate; L-Glutamyl 5-phosphate; L-Glutamyl-5-P              		None	None	None	8.712	8.8055	8.325	9.42475	8.8065	8.768	7.8215	8.5615	7.59675	8.171	8.08125	9.12875	8.72375	8.0935	8.281	9.632	8.4145	8.592	
226.1218552_MZ	C5H10NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. L-Glutamic acid 5-phosphate is an intermediate in the urea cycle and the metabolism of amino groups. It is a substrate of aldehyde dehydrogenase 18 family, member A1 [EC:2.7.2.11 1.2.1.41] (KEGG)In citrulline biosynthesis, it is a substrate of the enzyme glutamate-5-semialdehyde dehydrogenase [EC 1.2.1.41] and in proline synthesis it is a substrate of the enzyme Glutamate 5-kinase [EC 2.7.2.11] (BioCyc).	L-gamma-Glutamyl-5-P; L-gamma-Glutamyl-5-phosphate; L-Glutamate 5-phosphate; L-Glutamate-5-phosphate; L-Glutamic acid 5-phosphate; L-Glutamyl 5-phosphate; L-Glutamyl-5-P              		None	None	None	9.043	9.38125	9.074	9.6105	9.03925	8.145	7.1285	8.14125	7.7465	9.718	8.85475	8.6765	9.3695	8.694	9.24375	8.8375	8.58925	9.03275	
227.0224182_MZ	C10H12N2O3	Un	1.0	None	None	None	None	Putative assignment. L-Kynurenine or Formyl-5-hydroxykynurenamine	(alphaS)-alpha; 2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoate; (alphaS)-alpha; 2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoic acid; (S)-alpha; 2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoate; (S)-alpha; 2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoic acid; 3-(3-Hydroxyanthraniloyl)-L-alanine; 3-Anthraniloyl-Alanine; 3-Anthraniloyl-L-alanine; 3-Anthraniloylalanine; 3-Hydroxy-L-kynurenine; alpha; 2-Diamino-gamma-oxo-Benzenebutanoate; alpha; 2-Diamino-gamma-oxo-Benzenebutanoic acid; Dl-Kynurenine; DL-Kynureninefree base; Kynurenin; Kynurenine; Quinurenine		None	None	None	4.64	6.633	5.74725	5.39333	4.752	3.47	5.81225	5.92125	4.75725	4.477	5.54425	5.32267	3.97825	4.6155	5.45425	4.52	3.67267	6.0075	
227.0675474_MZ	C10H12N2O3	Un	1.0	None	None	None	None	L-Kynurenine or Formyl-5-hydroxykynurenamine	(alphaS)-alpha; 2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoate; (alphaS)-alpha; 2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoic acid; (S)-alpha; 2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoate; (S)-alpha; 2-diamino-3-hydroxy-gamma-oxo-Benzenebutanoic acid; 3-(3-Hydroxyanthraniloyl)-L-alanine; 3-Anthraniloyl-Alanine; 3-Anthraniloyl-L-alanine; 3-Anthraniloylalanine; 3-Hydroxy-L-kynurenine; alpha; 2-Diamino-gamma-oxo-Benzenebutanoate; alpha; 2-Diamino-gamma-oxo-Benzenebutanoic acid; Dl-Kynurenine; DL-Kynureninefree base; Kynurenin; Kynurenine; Quinurenine		None	None	None	5.71925	7.06	9.21567	7.32367	4.97333	7.824	7.52567	6.68475	6.14767	5.21125	6.1295	7.3615	4.71033	6.6595	6.55633	6.9975	8.52267	5.70625	
227.0921001_MZ	C10H16N2O4	Un	1.0	None	None	None	None	Prolylhydroxyproline is a dipeptide. Prolylhydroxyproline is a marker of bone collagen degradation, showing high sensitivity for the diagnosis of osteoporosis. Prolylhydroxyproline has been suggested as a possible alternative to hydroxyproline determination in bone resorption studies. Prolylhydroxyproline is one of the iminodipeptides present in the urine of patients with prolidase deficiency. Prolidase (X-Pro dipeptidase EC 3.4. 13.9) splits iminodipeptides containing C-terminal proline or hydroxyproline (X-Pro or X-Hyp) to X+Pro or X+Hyp. Prolidase deficiency is a rare autosomal recessive disease characterized by chronic ulcerative dermatitis and mental retardation. These patients excrete large amounts of iminodipeptides containing C-terminal proline in the urine due to hereditary prolidase deficiency. (PMID: 12636053, 11863289, 2387877, 1874885, 9586797).	(4R)-L-prolyl-4-hydroxy-L-Proline; 4-Hydroxy-1-L-prolyl-Proline; L-4-Hydroxy-1-L-prolyl-Proline; L-Prolyl-L-hydroxyproline; Proline-hydroxyproline; Prolylhydroxyproline; trans-4-Hydroxy-1-L-prolyl-Proline              		None	None	None	4.58925	5.998	4.97425	5.56733	4.76233	5.292	5.79725	5.40175	5.75767	5.72933	4.70175	4.62033	4.63325	3.902	5.78767	3.80625	3.45467	5.66867	
227.0965271_MZ	C10H16N2O4	Un	1.0	None	None	None	None	Prolylhydroxyproline is a dipeptide. Prolylhydroxyproline is a marker of bone collagen degradation, showing high sensitivity for the diagnosis of osteoporosis. Prolylhydroxyproline has been suggested as a possible alternative to hydroxyproline determination in bone resorption studies. Prolylhydroxyproline is one of the iminodipeptides present in the urine of patients with prolidase deficiency. Prolidase (X-Pro dipeptidase EC 3.4. 13.9) splits iminodipeptides containing C-terminal proline or hydroxyproline (X-Pro or X-Hyp) to X+Pro or X+Hyp. Prolidase deficiency is a rare autosomal recessive disease characterized by chronic ulcerative dermatitis and mental retardation. These patients excrete large amounts of iminodipeptides containing C-terminal proline in the urine due to hereditary prolidase deficiency. (PMID: 12636053, 11863289, 2387877, 1874885, 9586797).	(4R)-L-prolyl-4-hydroxy-L-Proline; 4-Hydroxy-1-L-prolyl-Proline; L-4-Hydroxy-1-L-prolyl-Proline; L-Prolyl-L-hydroxyproline; Proline-hydroxyproline; Prolylhydroxyproline; trans-4-Hydroxy-1-L-prolyl-Proline              		None	None	None	5.6225	6.04925	5.52975	6.27175	6.03175	6.299	5.661	5.828	5.48975	5.2105	5.60225	6.0355	5.49075	4.89525	5.859	6.00975	6.14725	5.22075	
227.1039048_MZ	C10H16N2O4	Un	1.0	None	None	None	None	Prolylhydroxyproline is a dipeptide. Prolylhydroxyproline is a marker of bone collagen degradation, showing high sensitivity for the diagnosis of osteoporosis. Prolylhydroxyproline has been suggested as a possible alternative to hydroxyproline determination in bone resorption studies. Prolylhydroxyproline is one of the iminodipeptides present in the urine of patients with prolidase deficiency. Prolidase (X-Pro dipeptidase EC 3.4. 13.9) splits iminodipeptides containing C-terminal proline or hydroxyproline (X-Pro or X-Hyp) to X+Pro or X+Hyp. Prolidase deficiency is a rare autosomal recessive disease characterized by chronic ulcerative dermatitis and mental retardation. These patients excrete large amounts of iminodipeptides containing C-terminal proline in the urine due to hereditary prolidase deficiency. (PMID: 12636053, 11863289, 2387877, 1874885, 9586797).	(4R)-L-prolyl-4-hydroxy-L-Proline; 4-Hydroxy-1-L-prolyl-Proline; L-4-Hydroxy-1-L-prolyl-Proline; L-Prolyl-L-hydroxyproline; Proline-hydroxyproline; Prolylhydroxyproline; trans-4-Hydroxy-1-L-prolyl-Proline              		None	None	None	4.78	4.391	3.72533	5.477	2.652	5.7945	5.8505	5.1135	3.02733	6.2965	3.192	2.445	5.1595	7.2125	4.087	6.5795	
227.1040694_MZ	C10H16N2O4	Un	1.0	None	None	None	None	Prolylhydroxyproline is a dipeptide. Prolylhydroxyproline is a marker of bone collagen degradation, showing high sensitivity for the diagnosis of osteoporosis. Prolylhydroxyproline has been suggested as a possible alternative to hydroxyproline determination in bone resorption studies. Prolylhydroxyproline is one of the iminodipeptides present in the urine of patients with prolidase deficiency. Prolidase (X-Pro dipeptidase EC 3.4. 13.9) splits iminodipeptides containing C-terminal proline or hydroxyproline (X-Pro or X-Hyp) to X+Pro or X+Hyp. Prolidase deficiency is a rare autosomal recessive disease characterized by chronic ulcerative dermatitis and mental retardation. These patients excrete large amounts of iminodipeptides containing C-terminal proline in the urine due to hereditary prolidase deficiency. (PMID: 12636053, 11863289, 2387877, 1874885, 9586797).	(4R)-L-prolyl-4-hydroxy-L-Proline; 4-Hydroxy-1-L-prolyl-Proline; L-4-Hydroxy-1-L-prolyl-Proline; L-Prolyl-L-hydroxyproline; Proline-hydroxyproline; Prolylhydroxyproline; trans-4-Hydroxy-1-L-prolyl-Proline              		None	None	None	3.007	2.0735	7.034	3.39467	1.965	2.995	3.516	1.684	4.766	6.793	2.553	5.572	
227.1046401_MZ	C10H16N2O4	Un	1.0	None	None	None	None	Prolylhydroxyproline is a dipeptide. Prolylhydroxyproline is a marker of bone collagen degradation, showing high sensitivity for the diagnosis of osteoporosis. Prolylhydroxyproline has been suggested as a possible alternative to hydroxyproline determination in bone resorption studies. Prolylhydroxyproline is one of the iminodipeptides present in the urine of patients with prolidase deficiency. Prolidase (X-Pro dipeptidase EC 3.4. 13.9) splits iminodipeptides containing C-terminal proline or hydroxyproline (X-Pro or X-Hyp) to X+Pro or X+Hyp. Prolidase deficiency is a rare autosomal recessive disease characterized by chronic ulcerative dermatitis and mental retardation. These patients excrete large amounts of iminodipeptides containing C-terminal proline in the urine due to hereditary prolidase deficiency. (PMID: 12636053, 11863289, 2387877, 1874885, 9586797).	(4R)-L-prolyl-4-hydroxy-L-Proline; 4-Hydroxy-1-L-prolyl-Proline; L-4-Hydroxy-1-L-prolyl-Proline; L-Prolyl-L-hydroxyproline; Proline-hydroxyproline; Prolylhydroxyproline; trans-4-Hydroxy-1-L-prolyl-Proline              		None	None	None	2.95167	4.02425	4.15475	2.103	3.074	3.614	3.118	3.39075	2.5155	2.92375	2.485	4.35675	2.86025	3.00125	2.806	3.9915	3.1795	3.2015	
227.1182081_MZ	C12H20O4	Un	1.0	None	None	None	None	Traumatic acid is a monounsaturated dicarboxylic acid naturally ocurring in plants. The compound was first isolated from wounded bean plants by American chemists James English Jr. and James Frederick Bonner and Dutch scientist Aire Jan Haagen-Smit in 1939. Traumatic acid is a potent wound healing agent in plants ("wound hormone") that stimulates cell division near a trauma site to form a protective callus and to heal the damaged tissue. It may also act as a growth hormone, especially in inferior plants (e.g. algae). Traumatic acid is biosynthesized in plants by non-enzimatic oxidation of traumatin (12-oxo-trans-10-dodecanoic acid), another wound hormone. At normal conditions, traumatic acid is a solid, crystalized, water insoluble substance.	(Z)-2-dodecenedioate; (Z)-2-dodecenedioic acid; 1-Decene-1; 10-dicarboxylic acid; 2-Dodecendioate; 2-Dodecendioic acid; 2-Dodecenedioate; 2-Dodecenedioic acid; 2E-Dodecenedioate; 2E-Dodecenedioic acid; Dodec-2-enedioate; Dodec-2-enedioic acid; Dodec-2c-enedioate; Dodec-2c-enedioic acid; Dodec-2t-enedioate; Dodec-2t-enedioic acid; Dodecanedioate; Dodecanedioic acid; Dodecanedioic acid-2-ene; trans-2-Dodecenedioate; trans-2-Dodecenedioic acid; Trans-traumatate; Trans-traumatic acid; Traumatate      		None	None	None	4.4645	5.471	6.772	6.1615	4.60033	5.996	6.48375	5.4105	6.258	5.80833	6.075	3.99925	5.227	5.59725	7.349	3.98875	4.787	5.32625	
227.1246285_MZ	C12H20O4	Un	1.0	None	None	None	None	Traumatic acid is a monounsaturated dicarboxylic acid naturally ocurring in plants. The compound was first isolated from wounded bean plants by American chemists James English Jr. and James Frederick Bonner and Dutch scientist Aire Jan Haagen-Smit in 1939. Traumatic acid is a potent wound healing agent in plants ("wound hormone") that stimulates cell division near a trauma site to form a protective callus and to heal the damaged tissue. It may also act as a growth hormone, especially in inferior plants (e.g. algae). Traumatic acid is biosynthesized in plants by non-enzimatic oxidation of traumatin (12-oxo-trans-10-dodecanoic acid), another wound hormone. At normal conditions, traumatic acid is a solid, crystalized, water insoluble substance.	(Z)-2-dodecenedioate; (Z)-2-dodecenedioic acid; 1-Decene-1; 10-dicarboxylic acid; 2-Dodecendioate; 2-Dodecendioic acid; 2-Dodecenedioate; 2-Dodecenedioic acid; 2E-Dodecenedioate; 2E-Dodecenedioic acid; Dodec-2-enedioate; Dodec-2-enedioic acid; Dodec-2c-enedioate; Dodec-2c-enedioic acid; Dodec-2t-enedioate; Dodec-2t-enedioic acid; Dodecanedioate; Dodecanedioic acid; Dodecanedioic acid-2-ene; trans-2-Dodecenedioate; trans-2-Dodecenedioic acid; Trans-traumatate; Trans-traumatic acid; Traumatate      		None	None	None	5.1665	3.47967	5.212	3.8475	4.0415	4.315	5.32375	4.87875	4.1245	4.564	4.625	5.04175	4.44775	3.75025	4.659	2.52725	2.881	5.044	
227.1246508_MZ	C12H20O4	Un	1.0	None	None	None	None	Traumatic acid is a monounsaturated dicarboxylic acid naturally ocurring in plants. The compound was first isolated from wounded bean plants by American chemists James English Jr. and James Frederick Bonner and Dutch scientist Aire Jan Haagen-Smit in 1939. Traumatic acid is a potent wound healing agent in plants ("wound hormone") that stimulates cell division near a trauma site to form a protective callus and to heal the damaged tissue. It may also act as a growth hormone, especially in inferior plants (e.g. algae). Traumatic acid is biosynthesized in plants by non-enzimatic oxidation of traumatin (12-oxo-trans-10-dodecanoic acid), another wound hormone. At normal conditions, traumatic acid is a solid, crystalized, water insoluble substance.	(Z)-2-dodecenedioate; (Z)-2-dodecenedioic acid; 1-Decene-1; 10-dicarboxylic acid; 2-Dodecendioate; 2-Dodecendioic acid; 2-Dodecenedioate; 2-Dodecenedioic acid; 2E-Dodecenedioate; 2E-Dodecenedioic acid; Dodec-2-enedioate; Dodec-2-enedioic acid; Dodec-2c-enedioate; Dodec-2c-enedioic acid; Dodec-2t-enedioate; Dodec-2t-enedioic acid; Dodecanedioate; Dodecanedioic acid; Dodecanedioic acid-2-ene; trans-2-Dodecenedioate; trans-2-Dodecenedioic acid; Trans-traumatate; Trans-traumatic acid; Traumatate      		None	None	None	9.2315	8.687	8.94025	9.071	8.5895	9.575	8.28475	8.3955	8.20975	8.87025	8.579	8.83375	8.49725	8.28525	8.8615	9.40225	8.7625	8.29475	
227.1275742_MZ	C12H20O4	Un	1.0	None	None	None	None	Traumatic acid is a monounsaturated dicarboxylic acid naturally ocurring in plants. The compound was first isolated from wounded bean plants by American chemists James English Jr. and James Frederick Bonner and Dutch scientist Aire Jan Haagen-Smit in 1939. Traumatic acid is a potent wound healing agent in plants ("wound hormone") that stimulates cell division near a trauma site to form a protective callus and to heal the damaged tissue. It may also act as a growth hormone, especially in inferior plants (e.g. algae). Traumatic acid is biosynthesized in plants by non-enzimatic oxidation of traumatin (12-oxo-trans-10-dodecanoic acid), another wound hormone. At normal conditions, traumatic acid is a solid, crystalized, water insoluble substance.	(Z)-2-dodecenedioate; (Z)-2-dodecenedioic acid; 1-Decene-1; 10-dicarboxylic acid; 2-Dodecendioate; 2-Dodecendioic acid; 2-Dodecenedioate; 2-Dodecenedioic acid; 2E-Dodecenedioate; 2E-Dodecenedioic acid; Dodec-2-enedioate; Dodec-2-enedioic acid; Dodec-2c-enedioate; Dodec-2c-enedioic acid; Dodec-2t-enedioate; Dodec-2t-enedioic acid; Dodecanedioate; Dodecanedioic acid; Dodecanedioic acid-2-ene; trans-2-Dodecenedioate; trans-2-Dodecenedioic acid; Trans-traumatate; Trans-traumatic acid; Traumatate      		None	None	None	5.52567	4.816	5.06225	5.31167	5.162	5.711	6.8225	5.24475	6.55133	5.0535	5.0545	5.1005	3.81125	6.4025	5.973	4.417	2.86425	5.46525	
227.1280891_MZ	C12H20O4	Un	1.0	None	None	None	None	Traumatic acid is a monounsaturated dicarboxylic acid naturally ocurring in plants. The compound was first isolated from wounded bean plants by American chemists James English Jr. and James Frederick Bonner and Dutch scientist Aire Jan Haagen-Smit in 1939. Traumatic acid is a potent wound healing agent in plants ("wound hormone") that stimulates cell division near a trauma site to form a protective callus and to heal the damaged tissue. It may also act as a growth hormone, especially in inferior plants (e.g. algae). Traumatic acid is biosynthesized in plants by non-enzimatic oxidation of traumatin (12-oxo-trans-10-dodecanoic acid), another wound hormone. At normal conditions, traumatic acid is a solid, crystalized, water insoluble substance.	(Z)-2-dodecenedioate; (Z)-2-dodecenedioic acid; 1-Decene-1; 10-dicarboxylic acid; 2-Dodecendioate; 2-Dodecendioic acid; 2-Dodecenedioate; 2-Dodecenedioic acid; 2E-Dodecenedioate; 2E-Dodecenedioic acid; Dodec-2-enedioate; Dodec-2-enedioic acid; Dodec-2c-enedioate; Dodec-2c-enedioic acid; Dodec-2t-enedioate; Dodec-2t-enedioic acid; Dodecanedioate; Dodecanedioic acid; Dodecanedioic acid-2-ene; trans-2-Dodecenedioate; trans-2-Dodecenedioic acid; Trans-traumatate; Trans-traumatic acid; Traumatate      		None	None	None	6.988	6.912	6.67325	5.95725	6.30425	8.233	7.67025	7.00325	6.83525	6.68075	7.2465	6.72275	6.644	6.85375	6.93425	6.52225	6.3165	6.9015	
227.1289994_MZ	C12H20O4	Un	1.0	None	None	None	None	Traumatic acid is a monounsaturated dicarboxylic acid naturally ocurring in plants. The compound was first isolated from wounded bean plants by American chemists James English Jr. and James Frederick Bonner and Dutch scientist Aire Jan Haagen-Smit in 1939. Traumatic acid is a potent wound healing agent in plants ("wound hormone") that stimulates cell division near a trauma site to form a protective callus and to heal the damaged tissue. It may also act as a growth hormone, especially in inferior plants (e.g. algae). Traumatic acid is biosynthesized in plants by non-enzimatic oxidation of traumatin (12-oxo-trans-10-dodecanoic acid), another wound hormone. At normal conditions, traumatic acid is a solid, crystalized, water insoluble substance.	(Z)-2-dodecenedioate; (Z)-2-dodecenedioic acid; 1-Decene-1; 10-dicarboxylic acid; 2-Dodecendioate; 2-Dodecendioic acid; 2-Dodecenedioate; 2-Dodecenedioic acid; 2E-Dodecenedioate; 2E-Dodecenedioic acid; Dodec-2-enedioate; Dodec-2-enedioic acid; Dodec-2c-enedioate; Dodec-2c-enedioic acid; Dodec-2t-enedioate; Dodec-2t-enedioic acid; Dodecanedioate; Dodecanedioic acid; Dodecanedioic acid-2-ene; trans-2-Dodecenedioate; trans-2-Dodecenedioic acid; Trans-traumatate; Trans-traumatic acid; Traumatate      		None	None	None	3.998	6.1465	3.19	6.6935	4.61967	3.3265	5.492	4.46533	3.70133	5.189	7.877	
227.1290105_MZ	C12H20O4	Un	1.0	None	None	None	None	Traumatic acid is a monounsaturated dicarboxylic acid naturally ocurring in plants. The compound was first isolated from wounded bean plants by American chemists James English Jr. and James Frederick Bonner and Dutch scientist Aire Jan Haagen-Smit in 1939. Traumatic acid is a potent wound healing agent in plants ("wound hormone") that stimulates cell division near a trauma site to form a protective callus and to heal the damaged tissue. It may also act as a growth hormone, especially in inferior plants (e.g. algae). Traumatic acid is biosynthesized in plants by non-enzimatic oxidation of traumatin (12-oxo-trans-10-dodecanoic acid), another wound hormone. At normal conditions, traumatic acid is a solid, crystalized, water insoluble substance.	(Z)-2-dodecenedioate; (Z)-2-dodecenedioic acid; 1-Decene-1; 10-dicarboxylic acid; 2-Dodecendioate; 2-Dodecendioic acid; 2-Dodecenedioate; 2-Dodecenedioic acid; 2E-Dodecenedioate; 2E-Dodecenedioic acid; Dodec-2-enedioate; Dodec-2-enedioic acid; Dodec-2c-enedioate; Dodec-2c-enedioic acid; Dodec-2t-enedioate; Dodec-2t-enedioic acid; Dodecanedioate; Dodecanedioic acid; Dodecanedioic acid-2-ene; trans-2-Dodecenedioate; trans-2-Dodecenedioic acid; Trans-traumatate; Trans-traumatic acid; Traumatate      		None	None	None	6.586	3.011	5.868	5.7255	3.99067	7.15	7.2615	3.48267	3.173	6.5045	3.846	2.789	3.7535	5.96925	4.073	2.242	4.8595	
227.1293310_MZ	C12H20O4	Un	1.0	None	None	None	None	Traumatic acid is a monounsaturated dicarboxylic acid naturally ocurring in plants. The compound was first isolated from wounded bean plants by American chemists James English Jr. and James Frederick Bonner and Dutch scientist Aire Jan Haagen-Smit in 1939. Traumatic acid is a potent wound healing agent in plants ("wound hormone") that stimulates cell division near a trauma site to form a protective callus and to heal the damaged tissue. It may also act as a growth hormone, especially in inferior plants (e.g. algae). Traumatic acid is biosynthesized in plants by non-enzimatic oxidation of traumatin (12-oxo-trans-10-dodecanoic acid), another wound hormone. At normal conditions, traumatic acid is a solid, crystalized, water insoluble substance.	(Z)-2-dodecenedioate; (Z)-2-dodecenedioic acid; 1-Decene-1; 10-dicarboxylic acid; 2-Dodecendioate; 2-Dodecendioic acid; 2-Dodecenedioate; 2-Dodecenedioic acid; 2E-Dodecenedioate; 2E-Dodecenedioic acid; Dodec-2-enedioate; Dodec-2-enedioic acid; Dodec-2c-enedioate; Dodec-2c-enedioic acid; Dodec-2t-enedioate; Dodec-2t-enedioic acid; Dodecanedioate; Dodecanedioic acid; Dodecanedioic acid-2-ene; trans-2-Dodecenedioate; trans-2-Dodecenedioic acid; Trans-traumatate; Trans-traumatic acid; Traumatate      		None	None	None	6.4685	4.88267	6.49433	5.75833	3.78633	2.708	7.39467	6.06275	4.30425	7.9045	5.67233	6.433	5.59775	6.87775	10.6035	3.41767	2.649	5.28067	
227.1294697_MZ	C12H20O4	Un	1.0	None	None	None	None	Traumatic acid is a monounsaturated dicarboxylic acid naturally ocurring in plants. The compound was first isolated from wounded bean plants by American chemists James English Jr. and James Frederick Bonner and Dutch scientist Aire Jan Haagen-Smit in 1939. Traumatic acid is a potent wound healing agent in plants ("wound hormone") that stimulates cell division near a trauma site to form a protective callus and to heal the damaged tissue. It may also act as a growth hormone, especially in inferior plants (e.g. algae). Traumatic acid is biosynthesized in plants by non-enzimatic oxidation of traumatin (12-oxo-trans-10-dodecanoic acid), another wound hormone. At normal conditions, traumatic acid is a solid, crystalized, water insoluble substance.	(Z)-2-dodecenedioate; (Z)-2-dodecenedioic acid; 1-Decene-1; 10-dicarboxylic acid; 2-Dodecendioate; 2-Dodecendioic acid; 2-Dodecenedioate; 2-Dodecenedioic acid; 2E-Dodecenedioate; 2E-Dodecenedioic acid; Dodec-2-enedioate; Dodec-2-enedioic acid; Dodec-2c-enedioate; Dodec-2c-enedioic acid; Dodec-2t-enedioate; Dodec-2t-enedioic acid; Dodecanedioate; Dodecanedioic acid; Dodecanedioic acid-2-ene; trans-2-Dodecenedioate; trans-2-Dodecenedioic acid; Trans-traumatate; Trans-traumatic acid; Traumatate      		None	None	None	7.073	6.384	5.4225	6.7625	1.919	4.089	6.327	6.58333	6.028	5.78	7.939	4.9665	3.32733	5.218	9.5045	4.244	7.69	
227.1295847_MZ	C12H20O4	Un	1.0	None	None	None	None	Traumatic acid is a monounsaturated dicarboxylic acid naturally ocurring in plants. The compound was first isolated from wounded bean plants by American chemists James English Jr. and James Frederick Bonner and Dutch scientist Aire Jan Haagen-Smit in 1939. Traumatic acid is a potent wound healing agent in plants ("wound hormone") that stimulates cell division near a trauma site to form a protective callus and to heal the damaged tissue. It may also act as a growth hormone, especially in inferior plants (e.g. algae). Traumatic acid is biosynthesized in plants by non-enzimatic oxidation of traumatin (12-oxo-trans-10-dodecanoic acid), another wound hormone. At normal conditions, traumatic acid is a solid, crystalized, water insoluble substance.	(Z)-2-dodecenedioate; (Z)-2-dodecenedioic acid; 1-Decene-1; 10-dicarboxylic acid; 2-Dodecendioate; 2-Dodecendioic acid; 2-Dodecenedioate; 2-Dodecenedioic acid; 2E-Dodecenedioate; 2E-Dodecenedioic acid; Dodec-2-enedioate; Dodec-2-enedioic acid; Dodec-2c-enedioate; Dodec-2c-enedioic acid; Dodec-2t-enedioate; Dodec-2t-enedioic acid; Dodecanedioate; Dodecanedioic acid; Dodecanedioic acid-2-ene; trans-2-Dodecenedioate; trans-2-Dodecenedioic acid; Trans-traumatate; Trans-traumatic acid; Traumatate      		None	None	None	2.901	3.297	7.75	5.1875	5.252	3.0185	5.9085	1.874	5.27	6.4395	3.798	7.484	
227.1296715_MZ	C12H20O4	Un	1.0	None	None	None	None	Traumatic acid is a monounsaturated dicarboxylic acid naturally ocurring in plants. The compound was first isolated from wounded bean plants by American chemists James English Jr. and James Frederick Bonner and Dutch scientist Aire Jan Haagen-Smit in 1939. Traumatic acid is a potent wound healing agent in plants ("wound hormone") that stimulates cell division near a trauma site to form a protective callus and to heal the damaged tissue. It may also act as a growth hormone, especially in inferior plants (e.g. algae). Traumatic acid is biosynthesized in plants by non-enzimatic oxidation of traumatin (12-oxo-trans-10-dodecanoic acid), another wound hormone. At normal conditions, traumatic acid is a solid, crystalized, water insoluble substance.	(Z)-2-dodecenedioate; (Z)-2-dodecenedioic acid; 1-Decene-1; 10-dicarboxylic acid; 2-Dodecendioate; 2-Dodecendioic acid; 2-Dodecenedioate; 2-Dodecenedioic acid; 2E-Dodecenedioate; 2E-Dodecenedioic acid; Dodec-2-enedioate; Dodec-2-enedioic acid; Dodec-2c-enedioate; Dodec-2c-enedioic acid; Dodec-2t-enedioate; Dodec-2t-enedioic acid; Dodecanedioate; Dodecanedioic acid; Dodecanedioic acid-2-ene; trans-2-Dodecenedioate; trans-2-Dodecenedioic acid; Trans-traumatate; Trans-traumatic acid; Traumatate      		None	None	None	4.606	4.7485	6.187	4.9075	2.362	6.6865	4.94767	4.3555	3.9535	5.587	3.1685	2.5645	4.517	7.1035	5.8715	
227.1598002_MZ	C11H20N2O3	Un	1.0	None	None	None	None	L-isoleucyl-L-proline or L-leucyl-L-proline	Leu-Pro; Leucylproline		None	None	None	6.5805	5.70875	5.739	6.385	5.59275	6.642	4.97275	5.35025	5.27625	6.0535	5.375	6.03875	5.299	5.28925	5.396	6.74375	5.66225	5.149	
227.1646815_MZ	C11H20N2O3	Un	1.0	None	None	None	None	Putative assignment. L-isoleucyl-L-proline or L-leucyl-L-proline	Leu-Pro; Leucylproline		None	None	None	8.91675	7.60525	8.196	7.8175	7.8105	8.335	8.84875	8.1245	7.878	7.9525	8.5415	8.717	7.3365	7.98525	7.9745	8.65725	7.9915	8.466	
227.2025787_MZ	C11H20N2O3	Un	1.0	None	None	None	None	Putative assignment. L-isoleucyl-L-proline or L-leucyl-L-proline	Leu-Pro; Leucylproline		None	None	None	5.30633	4.936	4.1305	5.22333	3.814	4.966	3.8245	3.9985	3.34425	4.24267	3.9985	3.97525	3.561	3.276	3.79575	5.06	4.19475	3.688	
227.5367526_MZ	C11H20N2O3_circa	Un	1.0	None	None	None	None	Provisional assignment. L-isoleucyl-L-proline or L-leucyl-L-proline	Leu-Pro; Leucylproline		None	None	None	4.2675	4.748	5.677	5.51267	5.289	4.512	4.07367	4.48875	4.7505	3.4385	5.671	5.913	5.344	4.3675	3.333	
228.0527775_MZ	C9H15N3O2S	Un	1.0	None	None	None	None	Putative assignment. Ergothioneine is a naturally occurring metabolite of histidine that has antioxidant properties. -- Pubchem. Ergothioneine is a product of plant origin that accumulates in animal tissues. Ergothioneine is biosynthesized exclusively by fungi and mycobacteria and is captured by plants through their roots. As an ingredient of human food, ET is distributed very unevenly. By far, the highest levels of Ergothioneine have been found in mushrooms (0.1-1 mg/g dried material). Ergothioneine is rapidly cleared from the circulation and then avidly retained with minimal metabolism: the whole-body half-life of ingested Ergothioneine in rats is 1 month. The content of Ergothioneine varies greatly among tissues and is strongly dependent on its dietary level. In addition to erythrocytes and bone marrow, high Ergothioneine levels have also been found in seminal fluid. The precise physiological role of ET has remained elusive since its discovery in 1909. It is known that Ergothioneine is a powerful scavenger of hydroxyl radicals and an inhibitor of iron or copper ion-dependent generation of hydroxyl radicals from hydrogen peroxide (H2O2). A specific ergothioneine transporter has recently been identified (gene symbol SLC22A4 - PMID: 15795384). Ergothioneine appears to play a pivotal protective role in monocytes, because the occurrence of rheumatoid arthritis and Crohn's disease has very recently been linked to variant ergothioneine transporter genes (PMID: 15795384). SLC22A4 is highly expressed in the kidney, where it is thought to aid in active secretion of organic cations, and may facilitate the active reabsorption of ergothioneine.	Ergothionine; L-Ergothioneine; L-Thioneine; Sympectothion; Thiolhistidine-betaine               		None	None	None	1.8825	7.7185	1.5355	4.7375	3.89767	6.054	2.65175	1.6945	0.675333	0.978333	1.1965	3.863	6.1535	2.27167	1.82167	0.372	
228.0649645_MZ	C9H15N3O2S	Un	1.0	None	None	None	None	Ergothioneine is a naturally occurring metabolite of histidine that has antioxidant properties. -- Pubchem. Ergothioneine is a product of plant origin that accumulates in animal tissues. Ergothioneine is biosynthesized exclusively by fungi and mycobacteria and is captured by plants through their roots. As an ingredient of human food, ET is distributed very unevenly. By far, the highest levels of Ergothioneine have been found in mushrooms (0.1-1 mg/g dried material). Ergothioneine is rapidly cleared from the circulation and then avidly retained with minimal metabolism: the whole-body half-life of ingested Ergothioneine in rats is 1 month. The content of Ergothioneine varies greatly among tissues and is strongly dependent on its dietary level. In addition to erythrocytes and bone marrow, high Ergothioneine levels have also been found in seminal fluid. The precise physiological role of ET has remained elusive since its discovery in 1909. It is known that Ergothioneine is a powerful scavenger of hydroxyl radicals and an inhibitor of iron or copper ion-dependent generation of hydroxyl radicals from hydrogen peroxide (H2O2). A specific ergothioneine transporter has recently been identified (gene symbol SLC22A4 - PMID: 15795384). Ergothioneine appears to play a pivotal protective role in monocytes, because the occurrence of rheumatoid arthritis and Crohn's disease has very recently been linked to variant ergothioneine transporter genes (PMID: 15795384). SLC22A4 is highly expressed in the kidney, where it is thought to aid in active secretion of organic cations, and may facilitate the active reabsorption of ergothioneine.	Ergothionine; L-Ergothioneine; L-Thioneine; Sympectothion; Thiolhistidine-betaine               		None	None	None	4.823	3.87525	4.474	6.77575	3.835	5.572	2.87133	4.30125	4.78875	4.681	3.284	5.10667	3.62575	5.63325	5.336	3.23267	1.69033	3.67433	
229.0722604_MZ	C7H14O7	Un	1.0	None	None	None	None	. Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. Sedoheptulose is a seven-carbon ketose sugar originally found in Sedum spectabile, a common perennial garden plant. Later it was shown to be widely distributed in the plants of the Crassulaceae family. The Crassulaceae, or orpine family, is a family of dicotyledons. They store water in their succulent leaves. They are found worldwide, but mostly occur in the Northern Hemisphere and southern Africa, typically in dry and/or cold areas where water may be scarce. The family includes about 1,400 species in 33 genera. As a result, this sugar is often found to be part of the human diet. This sugar, D-sedoheptulose (I), is a significant intermediary compound in the cyclic regeneration of D-ribulose. It also plays an important role as a transitory compound in the cyclic regeneration of D-ribulose for carbon dioxide fixation in plant photosynthesis. -- www.accessscience.com.	Altro-Heptulose; D-Altro-2-heptulose; D-Altro-hept-2-ulose; Volemulose		None	None	None	3.602	5.4555	4.55	4.65533	4.85	1.847	3.941	2.176	2.198	0.0	6.1635	2.7455	4.341	4.43	
229.0775025_MZ	C7H14O7	Un	1.0	None	None	None	None	. Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. Sedoheptulose is a seven-carbon ketose sugar originally found in Sedum spectabile, a common perennial garden plant. Later it was shown to be widely distributed in the plants of the Crassulaceae family. The Crassulaceae, or orpine family, is a family of dicotyledons. They store water in their succulent leaves. They are found worldwide, but mostly occur in the Northern Hemisphere and southern Africa, typically in dry and/or cold areas where water may be scarce. The family includes about 1,400 species in 33 genera. As a result, this sugar is often found to be part of the human diet. This sugar, D-sedoheptulose (I), is a significant intermediary compound in the cyclic regeneration of D-ribulose. It also plays an important role as a transitory compound in the cyclic regeneration of D-ribulose for carbon dioxide fixation in plant photosynthesis. -- www.accessscience.com.	Altro-Heptulose; D-Altro-2-heptulose; D-Altro-hept-2-ulose; Volemulose		None	None	None	10.006	9.386	9.3805	9.853	9.33475	10.535	8.3465	8.734	8.444	9.37775	8.676	9.85825	9.3175	8.85625	8.8565	10.2128	9.52225	8.6255	
229.1061615_MZ	C7H14O7	Un	1.0	None	None	None	None	Putative assignment. . Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. Sedoheptulose is a seven-carbon ketose sugar originally found in Sedum spectabile, a common perennial garden plant. Later it was shown to be widely distributed in the plants of the Crassulaceae family. The Crassulaceae, or orpine family, is a family of dicotyledons. They store water in their succulent leaves. They are found worldwide, but mostly occur in the Northern Hemisphere and southern Africa, typically in dry and/or cold areas where water may be scarce. The family includes about 1,400 species in 33 genera. As a result, this sugar is often found to be part of the human diet. This sugar, D-sedoheptulose (I), is a significant intermediary compound in the cyclic regeneration of D-ribulose. It also plays an important role as a transitory compound in the cyclic regeneration of D-ribulose for carbon dioxide fixation in plant photosynthesis. -- www.accessscience.com.	Altro-Heptulose; D-Altro-2-heptulose; D-Altro-hept-2-ulose; Volemulose		None	None	None	5.61325	5.03525	4.85	5.38825	5.40425	6.425	4.2035	5.47125	5.10275	4.9535	5.2815	5.46825	5.0885	5.15	4.81375	5.41375	5.034	5.76375	
229.1087356_MZ	C12H22O4	Un	1.0	None	None	None	None	Putative assignment. Dodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704).	1; 10-Decanedicarboxylate; 1; 10-Decanedicarboxylic acid; 1; 10-Dicarboxydecane; 1; 12-Dodecanedioate; 1; 12-Dodecanedioic acid; Corfree M 2; Decamethylenedicarboxylate; Decamethylenedicarboxylic acid; Dodecanedioate; Dodecanedioic acid; N-Dodecane-a; w-dioate; N-Dodecane-a; w-dioic acid; N-Dodecanedioate; N-Dodecanedioic acid; SL-AH          		None	None	None	4.2695	3.5	3.116	1.947	2.66	8.043	5.6545	5.6735	3.2305	5.367	3.907	1.834	4.921	4.47333	2.887	6.6045	
229.1213537_MZ	C12H22O4	Un	1.0	None	None	None	None	Dodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704).	1; 10-Decanedicarboxylate; 1; 10-Decanedicarboxylic acid; 1; 10-Dicarboxydecane; 1; 12-Dodecanedioate; 1; 12-Dodecanedioic acid; Corfree M 2; Decamethylenedicarboxylate; Decamethylenedicarboxylic acid; Dodecanedioate; Dodecanedioic acid; N-Dodecane-a; w-dioate; N-Dodecane-a; w-dioic acid; N-Dodecanedioate; N-Dodecanedioic acid; SL-AH          		None	None	None	4.96625	6.06625	6.5925	5.37325	6.39725	5.608	3.259	5.366	5.108	4.583	4.84825	5.49725	5.3045	3.92325	6.01033	7.012	6.5855	6.4285	
229.1233181_MZ	C12H22O4	Un	1.0	None	None	None	None	Dodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704).	1; 10-Decanedicarboxylate; 1; 10-Decanedicarboxylic acid; 1; 10-Dicarboxydecane; 1; 12-Dodecanedioate; 1; 12-Dodecanedioic acid; Corfree M 2; Decamethylenedicarboxylate; Decamethylenedicarboxylic acid; Dodecanedioate; Dodecanedioic acid; N-Dodecane-a; w-dioate; N-Dodecane-a; w-dioic acid; N-Dodecanedioate; N-Dodecanedioic acid; SL-AH          		None	None	None	6.851	7.01125	6.9455	7.111	7.37325	8.228	6.211	7.46925	6.2595	6.4795	6.71625	7.77025	7.9035	6.61575	6.725	7.90225	7.392	6.99575	
229.1387451_MZ	C12H22O4	Un	1.0	None	None	None	None	Dodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704).	1; 10-Decanedicarboxylate; 1; 10-Decanedicarboxylic acid; 1; 10-Dicarboxydecane; 1; 12-Dodecanedioate; 1; 12-Dodecanedioic acid; Corfree M 2; Decamethylenedicarboxylate; Decamethylenedicarboxylic acid; Dodecanedioate; Dodecanedioic acid; N-Dodecane-a; w-dioate; N-Dodecane-a; w-dioic acid; N-Dodecanedioate; N-Dodecanedioic acid; SL-AH          		None	None	None	7.77425	7.40525	7.45175	7.42575	7.4785	8.116	7.09325	7.107	6.979	7.226	7.232	7.72575	6.91875	7.50825	7.36475	7.93925	7.76675	7.1395	
229.1393200_MZ	C12H22O4	Un	1.0	None	None	None	None	Dodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704).	1; 10-Decanedicarboxylate; 1; 10-Decanedicarboxylic acid; 1; 10-Dicarboxydecane; 1; 12-Dodecanedioate; 1; 12-Dodecanedioic acid; Corfree M 2; Decamethylenedicarboxylate; Decamethylenedicarboxylic acid; Dodecanedioate; Dodecanedioic acid; N-Dodecane-a; w-dioate; N-Dodecane-a; w-dioic acid; N-Dodecanedioate; N-Dodecanedioic acid; SL-AH          		None	None	None	6.74225	6.11825	6.309	6.6485	6.16225	6.706	5.87075	5.9645	6.1725	6.24975	5.8565	6.37275	6.1265	6.17425	5.98225	6.77075	6.56875	5.73175	
229.1442926_MZ	C12H22O4	Un	1.0	None	None	None	None	Dodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704).	1; 10-Decanedicarboxylate; 1; 10-Decanedicarboxylic acid; 1; 10-Dicarboxydecane; 1; 12-Dodecanedioate; 1; 12-Dodecanedioic acid; Corfree M 2; Decamethylenedicarboxylate; Decamethylenedicarboxylic acid; Dodecanedioate; Dodecanedioic acid; N-Dodecane-a; w-dioate; N-Dodecane-a; w-dioic acid; N-Dodecanedioate; N-Dodecanedioic acid; SL-AH          		None	None	None	6.158	4.49225	5.48767	4.02467	4.724	5.131	7.98867	7.46067	5.24175	4.91633	6.1295	5.29275	5.162	5.90333	8.08967	3.9875	3.92567	7.74525	
229.1445675_MZ	C12H22O4	Un	1.0	None	None	None	None	Dodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704).	1; 10-Decanedicarboxylate; 1; 10-Decanedicarboxylic acid; 1; 10-Dicarboxydecane; 1; 12-Dodecanedioate; 1; 12-Dodecanedioic acid; Corfree M 2; Decamethylenedicarboxylate; Decamethylenedicarboxylic acid; Dodecanedioate; Dodecanedioic acid; N-Dodecane-a; w-dioate; N-Dodecane-a; w-dioic acid; N-Dodecanedioate; N-Dodecanedioic acid; SL-AH          		None	None	None	7.532	8.683	9.1965	7.10633	5.77267	6.879	10.1365	8.85967	7.2135	6.942	10.5135	7.139	4.914	4.71033	12.2115	4.215	4.414	6.27875	
229.1447244_MZ	C12H22O4	Un	1.0	None	None	None	None	Dodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704).	1; 10-Decanedicarboxylate; 1; 10-Decanedicarboxylic acid; 1; 10-Dicarboxydecane; 1; 12-Dodecanedioate; 1; 12-Dodecanedioic acid; Corfree M 2; Decamethylenedicarboxylate; Decamethylenedicarboxylic acid; Dodecanedioate; Dodecanedioic acid; N-Dodecane-a; w-dioate; N-Dodecane-a; w-dioic acid; N-Dodecanedioate; N-Dodecanedioic acid; SL-AH          		None	None	None	8.7565	9.1505	7.76833	6.687	7.085	3.042	7.63325	7.54767	1.679	10.097	3.544	5.135	6.248	10.3515	
229.1514032_MZ	C12H22O4	Un	1.0	None	None	None	None	Dodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704).	1; 10-Decanedicarboxylate; 1; 10-Decanedicarboxylic acid; 1; 10-Dicarboxydecane; 1; 12-Dodecanedioate; 1; 12-Dodecanedioic acid; Corfree M 2; Decamethylenedicarboxylate; Decamethylenedicarboxylic acid; Dodecanedioate; Dodecanedioic acid; N-Dodecane-a; w-dioate; N-Dodecane-a; w-dioic acid; N-Dodecanedioate; N-Dodecanedioic acid; SL-AH          		None	None	None	5.74833	5.122	7.6995	6.857	4.99325	5.91	4.79225	5.1425	4.99925	6.9775	6.93625	5.40125	6.276	4.985	6.7755	6.41025	6.47	5.99825	
229.1521810_MZ	C12H22O4	Un	1.0	None	None	None	None	Dodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704).	1; 10-Decanedicarboxylate; 1; 10-Decanedicarboxylic acid; 1; 10-Dicarboxydecane; 1; 12-Dodecanedioate; 1; 12-Dodecanedioic acid; Corfree M 2; Decamethylenedicarboxylate; Decamethylenedicarboxylic acid; Dodecanedioate; Dodecanedioic acid; N-Dodecane-a; w-dioate; N-Dodecane-a; w-dioic acid; N-Dodecanedioate; N-Dodecanedioic acid; SL-AH          		None	None	None	5.90025	6.3235	8.94375	8.4555	6.48175	7.56	5.87075	6.41575	6.06325	8.417	7.99425	6.3905	7.47925	6.00525	8.10125	7.49775	7.48175	7.362	
229.1523284_MZ	C12H22O4	Un	1.0	None	None	None	None	Dodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704).	1; 10-Decanedicarboxylate; 1; 10-Decanedicarboxylic acid; 1; 10-Dicarboxydecane; 1; 12-Dodecanedioate; 1; 12-Dodecanedioic acid; Corfree M 2; Decamethylenedicarboxylate; Decamethylenedicarboxylic acid; Dodecanedioate; Dodecanedioic acid; N-Dodecane-a; w-dioate; N-Dodecane-a; w-dioic acid; N-Dodecanedioate; N-Dodecanedioic acid; SL-AH          		None	None	None	8.98625	9.316	9.7575	9.35475	9.5225	8.512	7.5775	8.1725	8.28825	10.1993	9.65	8.452	9.324	8.997	9.434	8.42825	8.20425	10.0	
229.1559463_MZ	C12H22O4	Un	1.0	None	None	None	None	Dodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704).	1; 10-Decanedicarboxylate; 1; 10-Decanedicarboxylic acid; 1; 10-Dicarboxydecane; 1; 12-Dodecanedioate; 1; 12-Dodecanedioic acid; Corfree M 2; Decamethylenedicarboxylate; Decamethylenedicarboxylic acid; Dodecanedioate; Dodecanedioic acid; N-Dodecane-a; w-dioate; N-Dodecane-a; w-dioic acid; N-Dodecanedioate; N-Dodecanedioic acid; SL-AH          		None	None	None	4.13567	4.46	4.415	1.939	2.4875	4.248	4.562	3.43967	1.889	2.8245	3.517	3.69875	2.1875	3.7095	2.788	4.04233	3.57925	
229.1560519_MZ	C12H22O4	Un	1.0	None	None	None	None	Dodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704).	1; 10-Decanedicarboxylate; 1; 10-Decanedicarboxylic acid; 1; 10-Dicarboxydecane; 1; 12-Dodecanedioate; 1; 12-Dodecanedioic acid; Corfree M 2; Decamethylenedicarboxylate; Decamethylenedicarboxylic acid; Dodecanedioate; Dodecanedioic acid; N-Dodecane-a; w-dioate; N-Dodecane-a; w-dioic acid; N-Dodecanedioate; N-Dodecanedioic acid; SL-AH          		None	None	None	8.123	4.0535	6.53167	5.10433	2.985	4.115	3.6395	1.984	5.744	5.2535	4.63	5.743	4.2325	5.5775	3.177	3.7435	6.137	
229.1561249_MZ	C12H22O4	Un	1.0	None	None	None	None	Dodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704).	1; 10-Decanedicarboxylate; 1; 10-Decanedicarboxylic acid; 1; 10-Dicarboxydecane; 1; 12-Dodecanedioate; 1; 12-Dodecanedioic acid; Corfree M 2; Decamethylenedicarboxylate; Decamethylenedicarboxylic acid; Dodecanedioate; Dodecanedioic acid; N-Dodecane-a; w-dioate; N-Dodecane-a; w-dioic acid; N-Dodecanedioate; N-Dodecanedioic acid; SL-AH          		None	None	None	5.192	5.984	3.968	3.56067	3.003	3.228	3.694	3.72175	3.531	4.602	3.80775	3.8355	2.83125	3.64033	4.99675	3.92425	4.6795	
230.0441170_MZ	C9H13NO6	Un	1.0	None	None	None	None	N2-Succinyl-L-glutamic acid 5-semialdehyde is a substrate for Succinate semialdehyde dehydrogenase (mitochondrial) and Ornithine aminotransferase (mitochondrial).	N2-Succinyl-L-glutamate 5-semialdehyde                 		None	None	None	10.4622	10.426	10.794	12.8612	10.0445	11.525	10.3293	11.5503	12.3	10.3315	9.58425	11.5025	11.7633	12.1932	9.77075	8.51325	9.59125	10.562	
230.0835408_MZ	C10H13NO4	Un	1.0	None	None	None	None	3-Methoxytyrosine or Methyldopa	3-Methoxy-tyrosine; 3-Methoxytyrosine; 3-O-Methyldopa; L-3-Methoxy tyrosine; L-3-Methoxytyrosine; L-4-Hydroxy-3-methoxyphenylalanine; Vanilalanine              		None	None	None	2.628	2.876	5.159	2.788	3.43867	2.25467	3.2505	2.873	3.0	2.608	4.057	2.701	2.002	3.758	2.763	3.173	3.834	
230.1053789_MZ	C10H13NO4	Un	1.0	None	None	None	None	3-Methoxytyrosine or Methyldopa	3-Methoxy-tyrosine; 3-Methoxytyrosine; 3-O-Methyldopa; L-3-Methoxy tyrosine; L-3-Methoxytyrosine; L-4-Hydroxy-3-methoxyphenylalanine; Vanilalanine              		None	None	None	4.478	6.704	5.60825	4.344	6.75067	8.002	5.117	6.269	4.834	4.6815	5.22933	6.871	7.06275	4.4035	4.686	5.02875	7.734	4.993	
230.1118855_MZ	C10H13NO4	Un	1.0	None	None	None	None	Putative assignment. 3-Methoxytyrosine or Methyldopa	3-Methoxy-tyrosine; 3-Methoxytyrosine; 3-O-Methyldopa; L-3-Methoxy tyrosine; L-3-Methoxytyrosine; L-4-Hydroxy-3-methoxyphenylalanine; Vanilalanine              		None	None	None	3.88333	4.5655	5.44975	3.53533	5.4925	2.471	3.24333	4.77225	4.39867	4.897	4.61667	4.279	5.91275	3.99433	5.20167	3.163	4.372	5.049	
230.1876749_MZ	C10H13NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Methoxytyrosine or Methyldopa	3-Methoxy-tyrosine; 3-Methoxytyrosine; 3-O-Methyldopa; L-3-Methoxy tyrosine; L-3-Methoxytyrosine; L-4-Hydroxy-3-methoxyphenylalanine; Vanilalanine              		None	None	None	8.64825	8.30875	10.7253	8.30375	8.0275	7.776	6.499	7.60875	9.87675	8.00925	8.4025	7.82125	8.5595	9.2085	8.31775	8.2785	7.732	7.3285	
230.2491150_MZ	C10H13NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Methoxytyrosine or Methyldopa	3-Methoxy-tyrosine; 3-Methoxytyrosine; 3-O-Methyldopa; L-3-Methoxy tyrosine; L-3-Methoxytyrosine; L-4-Hydroxy-3-methoxyphenylalanine; Vanilalanine              		None	None	None	8.03875	7.6665	7.482	7.83825	7.36475	8.608	6.56925	6.81675	6.6605	7.47325	6.802	7.70625	7.35725	6.868	6.89925	8.32675	7.51025	6.52275	
230.9975914_MZ	C9H16N2O5_circa	Un	1.0	None	None	None	None	Provisional assignment. N2-Succinyl-L-ornithine or 4-(Glutamylamino) butanoate	4-(Glutamylamino)butanoate; 4-(Glutamylamino)butanoic acid; 4-(L-gamma-Glutamylamino)butanoate; 4-(L-gamma-Glutamylamino)butanoic acid; 4-(L-Glutam-5-ylamino)butanoate; 4-(L-Glutam-5-ylamino)butanoic acid; gamma Glutamyl gaba; gamma-Glu-gaba; gamma-Glutamyl-gaba; gamma-Glutamyl-gamma aminobutyric acid; gamma-Glutamyl-gamma-aminobutyrate; gamma-L-Glu-gamma-abu; gamma-L-Glutamyl-gamma-aminobutyric acid; Glugaba; Glutamylgaba; N(5)-(3-Carboxypropyl)-L-glutamine		None	None	None	3.8705	4.70525	3.90475	5.33767	6.565	4.05	3.403	4.458	6.61267	5.636	2.864	5.315	6.65	2.316	4.297	6.163	3.75833	
231.0970065_MZ	C9H16N2O5	Un	1.0	None	None	None	None	N2-Succinyl-L-ornithine or 4-(Glutamylamino) butanoate	4-(Glutamylamino)butanoate; 4-(Glutamylamino)butanoic acid; 4-(L-gamma-Glutamylamino)butanoate; 4-(L-gamma-Glutamylamino)butanoic acid; 4-(L-Glutam-5-ylamino)butanoate; 4-(L-Glutam-5-ylamino)butanoic acid; gamma Glutamyl gaba; gamma-Glu-gaba; gamma-Glutamyl-gaba; gamma-Glutamyl-gamma aminobutyric acid; gamma-Glutamyl-gamma-aminobutyrate; gamma-L-Glu-gamma-abu; gamma-L-Glutamyl-gamma-aminobutyric acid; Glugaba; Glutamylgaba; N(5)-(3-Carboxypropyl)-L-glutamine		None	None	None	9.96625	8.62975	9.89075	8.552	8.2075	9.33	7.63775	8.7185	7.92975	10.0813	9.258	9.18425	9.9435	9.0645	10.1012	8.02825	8.93225	9.5045	
231.1036444_MZ	C9H16N2O5	Un	1.0	None	None	None	None	N2-Succinyl-L-ornithine or 4-(Glutamylamino) butanoate	4-(Glutamylamino)butanoate; 4-(Glutamylamino)butanoic acid; 4-(L-gamma-Glutamylamino)butanoate; 4-(L-gamma-Glutamylamino)butanoic acid; 4-(L-Glutam-5-ylamino)butanoate; 4-(L-Glutam-5-ylamino)butanoic acid; gamma Glutamyl gaba; gamma-Glu-gaba; gamma-Glutamyl-gaba; gamma-Glutamyl-gamma aminobutyric acid; gamma-Glutamyl-gamma-aminobutyrate; gamma-L-Glu-gamma-abu; gamma-L-Glutamyl-gamma-aminobutyric acid; Glugaba; Glutamylgaba; N(5)-(3-Carboxypropyl)-L-glutamine		None	None	None	2.75333	3.491	2.601	3.466	2.30125	1.678	3.3775	2.75	3.04025	2.75575	3.833	2.9375	1.6805	3.5465	2.18425	2.81375	3.8315	3.11733	
231.1101693_MZ	C9H16N2O5	Un	1.0	None	None	None	None	N2-Succinyl-L-ornithine or 4-(Glutamylamino) butanoate	4-(Glutamylamino)butanoate; 4-(Glutamylamino)butanoic acid; 4-(L-gamma-Glutamylamino)butanoate; 4-(L-gamma-Glutamylamino)butanoic acid; 4-(L-Glutam-5-ylamino)butanoate; 4-(L-Glutam-5-ylamino)butanoic acid; gamma Glutamyl gaba; gamma-Glu-gaba; gamma-Glutamyl-gaba; gamma-Glutamyl-gamma aminobutyric acid; gamma-Glutamyl-gamma-aminobutyrate; gamma-L-Glu-gamma-abu; gamma-L-Glutamyl-gamma-aminobutyric acid; Glugaba; Glutamylgaba; N(5)-(3-Carboxypropyl)-L-glutamine		None	None	None	4.052	1.944	4.761	2.75033	2.322	2.316	4.093	0.6745	2.174	1.437	1.288	1.422	5.5225	0.844	3.1255	
231.1146118_MZ	C9H16N2O5	Un	1.0	None	None	None	None	N2-Succinyl-L-ornithine or 4-(Glutamylamino) butanoate	4-(Glutamylamino)butanoate; 4-(Glutamylamino)butanoic acid; 4-(L-gamma-Glutamylamino)butanoate; 4-(L-gamma-Glutamylamino)butanoic acid; 4-(L-Glutam-5-ylamino)butanoate; 4-(L-Glutam-5-ylamino)butanoic acid; gamma Glutamyl gaba; gamma-Glu-gaba; gamma-Glutamyl-gaba; gamma-Glutamyl-gamma aminobutyric acid; gamma-Glutamyl-gamma-aminobutyrate; gamma-L-Glu-gamma-abu; gamma-L-Glutamyl-gamma-aminobutyric acid; Glugaba; Glutamylgaba; N(5)-(3-Carboxypropyl)-L-glutamine		None	None	None	4.4415	6.196	4.52867	5.586	4.47975	4.707	3.85775	5.5075	4.39975	5.667	6.36967	3.6615	3.8935	4.31325	3.84725	3.786	4.41	5.01875	
231.1241966_MZ	C10H20N2O4	Un	1.0	None	None	None	None	Spermic acid 2 is a diamide which is identified as urinary metabolites. of putrescine and spermine, and was subsequently identified and quantified. in urines of healthy persons and cancer patients.	1; 4-Butanediamine-N; N'-dipropanoate; 1; 4-Butanediamine-N; N'-dipropanoic acid; ASpA; N; N'-Bis(2-carboxyethyl)-1; 4-diaminobutane; Tetramethylenediamine-N; N'-dipropionate; Tetramethylenediamine-N; N'-dipropionic acid  		None	None	None	6.40933	5.967	4.4525	5.18833	4.766	5.199	7.43925	5.99725	6.20967	6.5485	7.889	4.4905	4.13167	6.023	8.5125	4.042	4.39967	6.37367	
231.1242813_MZ	C10H20N2O4	Un	1.0	None	None	None	None	Spermic acid 2 is a diamide which is identified as urinary metabolites. of putrescine and spermine, and was subsequently identified and quantified. in urines of healthy persons and cancer patients.	1; 4-Butanediamine-N; N'-dipropanoate; 1; 4-Butanediamine-N; N'-dipropanoic acid; ASpA; N; N'-Bis(2-carboxyethyl)-1; 4-diaminobutane; Tetramethylenediamine-N; N'-dipropionate; Tetramethylenediamine-N; N'-dipropionic acid  		None	None	None	5.458	3.858	5.0625	2.779	4.087	6.25733	6.224	5.952	4.5245	6.21	2.607	1.883	5.7075	7.101	3.664	6.765	
231.1247097_MZ	C10H20N2O4	Un	1.0	None	None	None	None	Spermic acid 2 is a diamide which is identified as urinary metabolites. of putrescine and spermine, and was subsequently identified and quantified. in urines of healthy persons and cancer patients.	1; 4-Butanediamine-N; N'-dipropanoate; 1; 4-Butanediamine-N; N'-dipropanoic acid; ASpA; N; N'-Bis(2-carboxyethyl)-1; 4-diaminobutane; Tetramethylenediamine-N; N'-dipropionate; Tetramethylenediamine-N; N'-dipropionic acid  		None	None	None	5.5575	4.738	4.8925	4.193	3.48167	8.392	4.8605	5.396	4.351	6.0425	2.267	3.391	5.195	6.802	3.919	6.5295	
231.1351665_MZ	C10H20N2O4	Un	1.0	None	None	None	None	Spermic acid 2 is a diamide which is identified as urinary metabolites. of putrescine and spermine, and was subsequently identified and quantified. in urines of healthy persons and cancer patients.	1; 4-Butanediamine-N; N'-dipropanoate; 1; 4-Butanediamine-N; N'-dipropanoic acid; ASpA; N; N'-Bis(2-carboxyethyl)-1; 4-diaminobutane; Tetramethylenediamine-N; N'-dipropionate; Tetramethylenediamine-N; N'-dipropionic acid  		None	None	None	5.10833	3.43633	3.75933	2.709	3.841	4.066	3.9995	4.2525	2.86775	3.71925	4.426	4.941	2.427	3.76825	3.44825	4.951	4.72325	4.18025	
231.1352983_MZ	C10H20N2O4	Un	1.0	None	None	None	None	Spermic acid 2 is a diamide which is identified as urinary metabolites. of putrescine and spermine, and was subsequently identified and quantified. in urines of healthy persons and cancer patients.	1; 4-Butanediamine-N; N'-dipropanoate; 1; 4-Butanediamine-N; N'-dipropanoic acid; ASpA; N; N'-Bis(2-carboxyethyl)-1; 4-diaminobutane; Tetramethylenediamine-N; N'-dipropionate; Tetramethylenediamine-N; N'-dipropionic acid  		None	None	None	5.36025	4.56567	5.14575	5.19	5.488	4.936	5.305	5.2925	3.936	5.7825	5.3565	5.9255	3.667	4.5685	4.86575	4.05775	4.19075	5.10475	
231.1354213_MZ	C10H20N2O4	Un	1.0	None	None	None	None	Spermic acid 2 is a diamide which is identified as urinary metabolites. of putrescine and spermine, and was subsequently identified and quantified. in urines of healthy persons and cancer patients.	1; 4-Butanediamine-N; N'-dipropanoate; 1; 4-Butanediamine-N; N'-dipropanoic acid; ASpA; N; N'-Bis(2-carboxyethyl)-1; 4-diaminobutane; Tetramethylenediamine-N; N'-dipropionate; Tetramethylenediamine-N; N'-dipropionic acid  		None	None	None	8.9165	7.915	3.93	4.621	7.326	7.8575	4.502	3.39	3.5975	5.6515	
231.1361512_MZ	C10H20N2O4	Un	1.0	None	None	None	None	Spermic acid 2 is a diamide which is identified as urinary metabolites. of putrescine and spermine, and was subsequently identified and quantified. in urines of healthy persons and cancer patients.	1; 4-Butanediamine-N; N'-dipropanoate; 1; 4-Butanediamine-N; N'-dipropanoic acid; ASpA; N; N'-Bis(2-carboxyethyl)-1; 4-diaminobutane; Tetramethylenediamine-N; N'-dipropionate; Tetramethylenediamine-N; N'-dipropionic acid  		None	None	None	6.0845	4.70533	5.24667	5.509	4.45167	4.442	4.53033	5.1145	4.20233	5.1075	5.152	5.42775	2.88767	4.3205	5.02167	4.691	3.798	3.35425	
231.1406666_MZ	C10H20N2O4	Un	1.0	None	None	None	None	Spermic acid 2 is a diamide which is identified as urinary metabolites. of putrescine and spermine, and was subsequently identified and quantified. in urines of healthy persons and cancer patients.	1; 4-Butanediamine-N; N'-dipropanoate; 1; 4-Butanediamine-N; N'-dipropanoic acid; ASpA; N; N'-Bis(2-carboxyethyl)-1; 4-diaminobutane; Tetramethylenediamine-N; N'-dipropionate; Tetramethylenediamine-N; N'-dipropionic acid  		None	None	None	6.78267	7.1645	7.28425	6.64875	6.5675	6.832	7.92425	6.75675	7.05175	6.56625	6.5665	7.45025	5.5425	7.47325	7.118	7.31675	8.3865	6.04875	
231.1691698_MZ	C10H20N2O4	Un	1.0	None	None	None	None	Putative assignment. Spermic acid 2 is a diamide which is identified as urinary metabolites. of putrescine and spermine, and was subsequently identified and quantified. in urines of healthy persons and cancer patients.	1; 4-Butanediamine-N; N'-dipropanoate; 1; 4-Butanediamine-N; N'-dipropanoic acid; ASpA; N; N'-Bis(2-carboxyethyl)-1; 4-diaminobutane; Tetramethylenediamine-N; N'-dipropionate; Tetramethylenediamine-N; N'-dipropionic acid  		None	None	None	7.8235	5.5815	6.66125	5.835	5.82925	6.597	5.55975	5.934	4.51425	6.71825	7.812	5.55475	6.80725	6.30175	7.514	5.985	6.81767	7.997	
231.1699465_MZ	C10H20N2O4	Un	1.0	None	None	None	None	Putative assignment. Spermic acid 2 is a diamide which is identified as urinary metabolites. of putrescine and spermine, and was subsequently identified and quantified. in urines of healthy persons and cancer patients.	1; 4-Butanediamine-N; N'-dipropanoate; 1; 4-Butanediamine-N; N'-dipropanoic acid; ASpA; N; N'-Bis(2-carboxyethyl)-1; 4-diaminobutane; Tetramethylenediamine-N; N'-dipropionate; Tetramethylenediamine-N; N'-dipropionic acid  		None	None	None	3.619	0.333	2.70767	2.295	3.149	3.412	5.4875	4.9785	3.458	4.986	4.46933	2.027	2.572	3.674	5.9735	5.6555	
231.1703854_MZ	C10H20N2O4	Un	1.0	None	None	None	None	Putative assignment. Spermic acid 2 is a diamide which is identified as urinary metabolites. of putrescine and spermine, and was subsequently identified and quantified. in urines of healthy persons and cancer patients.	1; 4-Butanediamine-N; N'-dipropanoate; 1; 4-Butanediamine-N; N'-dipropanoic acid; ASpA; N; N'-Bis(2-carboxyethyl)-1; 4-diaminobutane; Tetramethylenediamine-N; N'-dipropionate; Tetramethylenediamine-N; N'-dipropionic acid  		None	None	None	6.5485	4.7905	6.1045	5.10075	5.26	7.517	5.7845	6.67075	5.9015	6.57025	6.5035	6.2495	6.22075	6.10975	6.912	5.94625	6.59525	7.36675	
231.9685096_MZ	C10H19NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. Hydroxypropionylcarnitine	Hydroxypropionyl-L-carnitine                 		None	None	None	3.431	5.394	4.881	6.492	7.213	2.1635	2.985	5.4175	4.50233	4.3395	2.808	3.7265	2.88167	3.35633	3.408	5.719	0.856	
232.0596310_MZ	C10H19NO5	Un	1.0	None	None	None	None	Putative assignment. Hydroxypropionylcarnitine	Hydroxypropionyl-L-carnitine                 		None	None	None	6.38525	5.978	6.54975	6.068	5.868	6.918	6.10275	6.613	5.4955	5.4965	5.9435	6.765	5.58825	5.71025	6.67975	6.87975	6.37775	6.2065	
232.0957024_MZ	C10H19NO5	Un	1.0	None	None	None	None	Hydroxypropionylcarnitine	Hydroxypropionyl-L-carnitine                 		None	None	None	9.2815	9.7165	8.369	9.53625	9.30425	5.91	9.334	8.11175	8.86	9.41275	8.69375	9.898	9.269	9.73925	9.72825	9.5615	8.501	9.364	
232.0963494_MZ	C10H19NO5	Un	1.0	None	None	None	None	Hydroxypropionylcarnitine	Hydroxypropionyl-L-carnitine                 		None	None	None	7.2915	7.0305	7.64	6.8085	7.04625	5.014	7.66075	5.98075	5.9175	6.8905	6.411	7.87925	6.65475	7.631	7.9695	6.8455	5.91625	7.02725	
232.1009795_MZ	C10H19NO5	Un	1.0	None	None	None	None	Hydroxypropionylcarnitine	Hydroxypropionyl-L-carnitine                 		None	None	None	3.58467	4.77833	6.56775	5.041	4.06467	4.608	5.016	3.63	4.1905	6.583	4.6875	5.03175	7.1875	4.51175	5.9255	6.93275	6.489	3.31475	
232.1162180_MZ	C10H19NO5	Un	1.0	None	None	None	None	Hydroxypropionylcarnitine	Hydroxypropionyl-L-carnitine                 		None	None	None	3.2515	2.9625	2.483	3.162	3.029	3.388	2.0	3.9345	3.891	2.8075	3.47033	3.709	4.101	3.956	3.145	1.7515	1.845	5.0735	
232.1386223_MZ	C10H19NO5	Un	1.0	None	None	None	None	Hydroxypropionylcarnitine	Hydroxypropionyl-L-carnitine                 		None	None	None	4.64175	4.0085	4.23933	3.5525	4.11075	2.881	4.09525	4.90775	4.972	4.22633	5.267	4.82225	3.69033	4.608	5.054	4.4045	4.474	5.16875	
233.0436808_MZ	C10H23N3O3_circa	Un	1.0	None	None	None	None	Provisional assignment. Hypusine is formed in eIF-5A by post-translational modification of one of the lysyl residues. There are two reactions and two enzymes involved:; Hypusine is an unusual amino acid found in all eukaryotes and in some archaea, but not in bacteria. The only known protein containing hypusine is eukaryotic translation initiation factor 5A (eIF-5A) and a similar protein found in archaebacteria. In human, two isoforms of eIF-5A have been described: eIF-5A-1 and eIF-5A-2. They are coded by two different genes. This protein is involved in protein biosynthesis and promotes the formation of the first peptide bond. The region surrounding the hypusine residue is highly conserved among the eukaryotes and is essential to the function of eIF-5A. Thus, hypusine and eIF-5A appear to be vital for the viability and proliferation of eukaryotic cells.	N(6)-(4-Amino-2-hydroxybutyl)-L-lysine                 		None	None	None	6.50367	5.12575	5.71125	4.63075	5.1905	6.882	3.76575	6.56167	4.56625	3.8605	5.80033	5.35025	4.459	4.803	6.38633	6.6975	5.28633	6.137	
233.0825885_MZ	C10H23N3O3_circa	Un	1.0	None	None	None	None	Provisional assignment. Hypusine is formed in eIF-5A by post-translational modification of one of the lysyl residues. There are two reactions and two enzymes involved:; Hypusine is an unusual amino acid found in all eukaryotes and in some archaea, but not in bacteria. The only known protein containing hypusine is eukaryotic translation initiation factor 5A (eIF-5A) and a similar protein found in archaebacteria. In human, two isoforms of eIF-5A have been described: eIF-5A-1 and eIF-5A-2. They are coded by two different genes. This protein is involved in protein biosynthesis and promotes the formation of the first peptide bond. The region surrounding the hypusine residue is highly conserved among the eukaryotes and is essential to the function of eIF-5A. Thus, hypusine and eIF-5A appear to be vital for the viability and proliferation of eukaryotic cells.	N(6)-(4-Amino-2-hydroxybutyl)-L-lysine                 		None	None	None	5.7855	5.586	6.27675	5.3895	5.247	5.708	5.97525	5.83725	5.30325	5.4875	5.537	5.5485	5.59175	5.196	5.716	5.35475	5.304	5.44125	
233.1092003_MZ	C10H23N3O3_circa	Un	1.0	None	None	None	None	Provisional assignment. Hypusine is formed in eIF-5A by post-translational modification of one of the lysyl residues. There are two reactions and two enzymes involved:; Hypusine is an unusual amino acid found in all eukaryotes and in some archaea, but not in bacteria. The only known protein containing hypusine is eukaryotic translation initiation factor 5A (eIF-5A) and a similar protein found in archaebacteria. In human, two isoforms of eIF-5A have been described: eIF-5A-1 and eIF-5A-2. They are coded by two different genes. This protein is involved in protein biosynthesis and promotes the formation of the first peptide bond. The region surrounding the hypusine residue is highly conserved among the eukaryotes and is essential to the function of eIF-5A. Thus, hypusine and eIF-5A appear to be vital for the viability and proliferation of eukaryotic cells.	N(6)-(4-Amino-2-hydroxybutyl)-L-lysine                 		None	None	None	4.682	5.5545	4.527	4.8085	5.57433	4.094	3.13	5.08775	3.852	4.80333	4.761	4.95325	4.68125	1.953	3.29667	4.2755	2.36625	3.452	
233.1502867_MZ	C10H9N5O_circa	Un	1.0	None	None	None	None	Provisional assignment. Kinetin can react with UDP-D-glucose to produce kinetin-7-N-glucoside or kinetin-9-N-glucoside, with UDP as a byproduct. The reaction is catalyzed by UDP glycosyltransferase. Kinetin is a hormone derived from plants.	6-(Furfurylamino)purine; 6-Furfuryladenine; 6-Furfurylaminopurine; 6-[(Furan-2-ylmethyl)amino]-9H-purine; Furan-2-ylmethyl-(9H-purin-6-yl)-amin; Furfuryl(purin-6-yl)amine; N(Sup6)-(Furfurylamino)purine; N(Sup6)-Furfuryladenine; N-(2-Furanylmethyl)-1H-Purin-6-amine; N-(2-Furylmethyl)-1H-purin-6-amine; N-(2-Furylmethyl)-9H-purin-6-amine; N-(2-Furylmethyl)-N-(9H-purin-6-yl)amine; N-1H-Purin-6-yl-2-Furanmethanamine; N-Furfuryl-Adenine; N-Furfuryladenine; N6-(Furfurylamino)purine; N6-Furfuryladenine         		None	None	None	5.09133	3.89	7.562	3.4175	3.524	3.1	1.999	2.76	4.421	3.66425	3.59333	4.672	4.51233	3.56633	5.32533	7.526	4.457	
233.1504055_MZ	C10H9N5O_circa	Un	1.0	None	None	None	None	Provisional assignment. Kinetin can react with UDP-D-glucose to produce kinetin-7-N-glucoside or kinetin-9-N-glucoside, with UDP as a byproduct. The reaction is catalyzed by UDP glycosyltransferase. Kinetin is a hormone derived from plants.	6-(Furfurylamino)purine; 6-Furfuryladenine; 6-Furfurylaminopurine; 6-[(Furan-2-ylmethyl)amino]-9H-purine; Furan-2-ylmethyl-(9H-purin-6-yl)-amin; Furfuryl(purin-6-yl)amine; N(Sup6)-(Furfurylamino)purine; N(Sup6)-Furfuryladenine; N-(2-Furanylmethyl)-1H-Purin-6-amine; N-(2-Furylmethyl)-1H-purin-6-amine; N-(2-Furylmethyl)-9H-purin-6-amine; N-(2-Furylmethyl)-N-(9H-purin-6-yl)amine; N-1H-Purin-6-yl-2-Furanmethanamine; N-Furfuryl-Adenine; N-Furfuryladenine; N6-(Furfurylamino)purine; N6-Furfuryladenine         		None	None	None	5.18	4.054	4.642	4.594	5.16475	4.118	4.63667	5.21075	4.39767	4.28125	4.766	6.86175	3.28375	4.9545	4.122	4.7245	4.98467	4.209	
233.1504185_MZ	C10H9N5O_circa	Un	1.0	None	None	None	None	Provisional assignment. Kinetin can react with UDP-D-glucose to produce kinetin-7-N-glucoside or kinetin-9-N-glucoside, with UDP as a byproduct. The reaction is catalyzed by UDP glycosyltransferase. Kinetin is a hormone derived from plants.	6-(Furfurylamino)purine; 6-Furfuryladenine; 6-Furfurylaminopurine; 6-[(Furan-2-ylmethyl)amino]-9H-purine; Furan-2-ylmethyl-(9H-purin-6-yl)-amin; Furfuryl(purin-6-yl)amine; N(Sup6)-(Furfurylamino)purine; N(Sup6)-Furfuryladenine; N-(2-Furanylmethyl)-1H-Purin-6-amine; N-(2-Furylmethyl)-1H-purin-6-amine; N-(2-Furylmethyl)-9H-purin-6-amine; N-(2-Furylmethyl)-N-(9H-purin-6-yl)amine; N-1H-Purin-6-yl-2-Furanmethanamine; N-Furfuryl-Adenine; N-Furfuryladenine; N6-(Furfurylamino)purine; N6-Furfuryladenine         		None	None	None	4.53967	4.56	4.50033	4.9935	4.041	2.425	4.634	4.65325	3.62875	5.1895	4.48725	5.55025	3.033	4.25625	5.803	4.204	4.37133	3.49433	
233.1525898_MZ	C10H9N5O_circa	Un	1.0	None	None	None	None	Provisional assignment. Kinetin can react with UDP-D-glucose to produce kinetin-7-N-glucoside or kinetin-9-N-glucoside, with UDP as a byproduct. The reaction is catalyzed by UDP glycosyltransferase. Kinetin is a hormone derived from plants.	6-(Furfurylamino)purine; 6-Furfuryladenine; 6-Furfurylaminopurine; 6-[(Furan-2-ylmethyl)amino]-9H-purine; Furan-2-ylmethyl-(9H-purin-6-yl)-amin; Furfuryl(purin-6-yl)amine; N(Sup6)-(Furfurylamino)purine; N(Sup6)-Furfuryladenine; N-(2-Furanylmethyl)-1H-Purin-6-amine; N-(2-Furylmethyl)-1H-purin-6-amine; N-(2-Furylmethyl)-9H-purin-6-amine; N-(2-Furylmethyl)-N-(9H-purin-6-yl)amine; N-1H-Purin-6-yl-2-Furanmethanamine; N-Furfuryl-Adenine; N-Furfuryladenine; N6-(Furfurylamino)purine; N6-Furfuryladenine         		None	None	None	2.174	2.12267	2.739	0.186	3.228	2.56767	1.901	3.28733	4.794	3.47833	2.4175	1.3225	3.8225	3.31825	2.769	2.334	2.73475	
234.0490389_MZ	C10H9N5O	Un	1.0	None	None	None	None	Putative assignment. Kinetin can react with UDP-D-glucose to produce kinetin-7-N-glucoside or kinetin-9-N-glucoside, with UDP as a byproduct. The reaction is catalyzed by UDP glycosyltransferase. Kinetin is a hormone derived from plants.	6-(Furfurylamino)purine; 6-Furfuryladenine; 6-Furfurylaminopurine; 6-[(Furan-2-ylmethyl)amino]-9H-purine; Furan-2-ylmethyl-(9H-purin-6-yl)-amin; Furfuryl(purin-6-yl)amine; N(Sup6)-(Furfurylamino)purine; N(Sup6)-Furfuryladenine; N-(2-Furanylmethyl)-1H-Purin-6-amine; N-(2-Furylmethyl)-1H-purin-6-amine; N-(2-Furylmethyl)-9H-purin-6-amine; N-(2-Furylmethyl)-N-(9H-purin-6-yl)amine; N-1H-Purin-6-yl-2-Furanmethanamine; N-Furfuryl-Adenine; N-Furfuryladenine; N6-(Furfurylamino)purine; N6-Furfuryladenine         		None	None	None	3.623	3.5965	6.0425	4.545	3.5	3.991	2.215	3.40075	2.10675	5.58767	2.7505	2.411	4.874	2.2065	3.34767	2.69825	3.08733	1.97325	
234.0989087_MZ	C10H9N5O	Un	1.0	None	None	None	None	Kinetin can react with UDP-D-glucose to produce kinetin-7-N-glucoside or kinetin-9-N-glucoside, with UDP as a byproduct. The reaction is catalyzed by UDP glycosyltransferase. Kinetin is a hormone derived from plants.	6-(Furfurylamino)purine; 6-Furfuryladenine; 6-Furfurylaminopurine; 6-[(Furan-2-ylmethyl)amino]-9H-purine; Furan-2-ylmethyl-(9H-purin-6-yl)-amin; Furfuryl(purin-6-yl)amine; N(Sup6)-(Furfurylamino)purine; N(Sup6)-Furfuryladenine; N-(2-Furanylmethyl)-1H-Purin-6-amine; N-(2-Furylmethyl)-1H-purin-6-amine; N-(2-Furylmethyl)-9H-purin-6-amine; N-(2-Furylmethyl)-N-(9H-purin-6-yl)amine; N-1H-Purin-6-yl-2-Furanmethanamine; N-Furfuryl-Adenine; N-Furfuryladenine; N6-(Furfurylamino)purine; N6-Furfuryladenine         		None	None	None	3.981	5.00325	5.94275	5.62125	3.08175	3.483	3.945	5.82667	5.08175	5.27525	4.9045	3.70933	4.91425	5.54375	3.85033	5.5035	6.501	4.242	
234.0989229_MZ	C10H9N5O	Un	1.0	None	None	None	None	Kinetin can react with UDP-D-glucose to produce kinetin-7-N-glucoside or kinetin-9-N-glucoside, with UDP as a byproduct. The reaction is catalyzed by UDP glycosyltransferase. Kinetin is a hormone derived from plants.	6-(Furfurylamino)purine; 6-Furfuryladenine; 6-Furfurylaminopurine; 6-[(Furan-2-ylmethyl)amino]-9H-purine; Furan-2-ylmethyl-(9H-purin-6-yl)-amin; Furfuryl(purin-6-yl)amine; N(Sup6)-(Furfurylamino)purine; N(Sup6)-Furfuryladenine; N-(2-Furanylmethyl)-1H-Purin-6-amine; N-(2-Furylmethyl)-1H-purin-6-amine; N-(2-Furylmethyl)-9H-purin-6-amine; N-(2-Furylmethyl)-N-(9H-purin-6-yl)amine; N-1H-Purin-6-yl-2-Furanmethanamine; N-Furfuryl-Adenine; N-Furfuryladenine; N6-(Furfurylamino)purine; N6-Furfuryladenine         		None	None	None	4.3135	4.19525	5.598	3.184	3.693	4.9785	5.425	3.77475	4.30075	2.8555	4.96333	4.24467	4.89325	5.06433	4.487	4.904	4.15433	
234.1112026_MZ	C10H9N5O	Un	1.0	None	None	None	None	Putative assignment. Kinetin can react with UDP-D-glucose to produce kinetin-7-N-glucoside or kinetin-9-N-glucoside, with UDP as a byproduct. The reaction is catalyzed by UDP glycosyltransferase. Kinetin is a hormone derived from plants.	6-(Furfurylamino)purine; 6-Furfuryladenine; 6-Furfurylaminopurine; 6-[(Furan-2-ylmethyl)amino]-9H-purine; Furan-2-ylmethyl-(9H-purin-6-yl)-amin; Furfuryl(purin-6-yl)amine; N(Sup6)-(Furfurylamino)purine; N(Sup6)-Furfuryladenine; N-(2-Furanylmethyl)-1H-Purin-6-amine; N-(2-Furylmethyl)-1H-purin-6-amine; N-(2-Furylmethyl)-9H-purin-6-amine; N-(2-Furylmethyl)-N-(9H-purin-6-yl)amine; N-1H-Purin-6-yl-2-Furanmethanamine; N-Furfuryl-Adenine; N-Furfuryladenine; N6-(Furfurylamino)purine; N6-Furfuryladenine         		None	None	None	7.08367	6.708	4.60975	6.113	7.009	3.312	5.898	5.03675	5.40325	5.19533	5.757	7.11425	5.29275	7.184	7.23125	6.4755	6.75133	6.65225	
234.1115210_MZ	C10H9N5O	Un	1.0	None	None	None	None	Putative assignment. Kinetin can react with UDP-D-glucose to produce kinetin-7-N-glucoside or kinetin-9-N-glucoside, with UDP as a byproduct. The reaction is catalyzed by UDP glycosyltransferase. Kinetin is a hormone derived from plants.	6-(Furfurylamino)purine; 6-Furfuryladenine; 6-Furfurylaminopurine; 6-[(Furan-2-ylmethyl)amino]-9H-purine; Furan-2-ylmethyl-(9H-purin-6-yl)-amin; Furfuryl(purin-6-yl)amine; N(Sup6)-(Furfurylamino)purine; N(Sup6)-Furfuryladenine; N-(2-Furanylmethyl)-1H-Purin-6-amine; N-(2-Furylmethyl)-1H-purin-6-amine; N-(2-Furylmethyl)-9H-purin-6-amine; N-(2-Furylmethyl)-N-(9H-purin-6-yl)amine; N-1H-Purin-6-yl-2-Furanmethanamine; N-Furfuryl-Adenine; N-Furfuryladenine; N6-(Furfurylamino)purine; N6-Furfuryladenine         		None	None	None	9.372	9.45175	8.258	9.3735	9.57975	7.975	8.5245	8.35525	8.60375	8.4735	8.91875	9.6665	8.33075	9.6175	9.9825	9.10725	8.3425	9.6675	
234.1227390_MZ	C10H9N5O	Un	1.0	None	None	None	None	Putative assignment. Kinetin can react with UDP-D-glucose to produce kinetin-7-N-glucoside or kinetin-9-N-glucoside, with UDP as a byproduct. The reaction is catalyzed by UDP glycosyltransferase. Kinetin is a hormone derived from plants.	6-(Furfurylamino)purine; 6-Furfuryladenine; 6-Furfurylaminopurine; 6-[(Furan-2-ylmethyl)amino]-9H-purine; Furan-2-ylmethyl-(9H-purin-6-yl)-amin; Furfuryl(purin-6-yl)amine; N(Sup6)-(Furfurylamino)purine; N(Sup6)-Furfuryladenine; N-(2-Furanylmethyl)-1H-Purin-6-amine; N-(2-Furylmethyl)-1H-purin-6-amine; N-(2-Furylmethyl)-9H-purin-6-amine; N-(2-Furylmethyl)-N-(9H-purin-6-yl)amine; N-1H-Purin-6-yl-2-Furanmethanamine; N-Furfuryl-Adenine; N-Furfuryladenine; N6-(Furfurylamino)purine; N6-Furfuryladenine         		None	None	None	4.5935	4.849	2.19667	4.22533	2.327	4.478	4.485	3.435	4.2665	4.527	4.3705	4.085	3.164	3.8565	4.5955	1.367	4.6235	
234.1265274_MZ	C10H9N5O	Un	1.0	None	None	None	None	Putative assignment. Kinetin can react with UDP-D-glucose to produce kinetin-7-N-glucoside or kinetin-9-N-glucoside, with UDP as a byproduct. The reaction is catalyzed by UDP glycosyltransferase. Kinetin is a hormone derived from plants.	6-(Furfurylamino)purine; 6-Furfuryladenine; 6-Furfurylaminopurine; 6-[(Furan-2-ylmethyl)amino]-9H-purine; Furan-2-ylmethyl-(9H-purin-6-yl)-amin; Furfuryl(purin-6-yl)amine; N(Sup6)-(Furfurylamino)purine; N(Sup6)-Furfuryladenine; N-(2-Furanylmethyl)-1H-Purin-6-amine; N-(2-Furylmethyl)-1H-purin-6-amine; N-(2-Furylmethyl)-9H-purin-6-amine; N-(2-Furylmethyl)-N-(9H-purin-6-yl)amine; N-1H-Purin-6-yl-2-Furanmethanamine; N-Furfuryl-Adenine; N-Furfuryladenine; N6-(Furfurylamino)purine; N6-Furfuryladenine         		None	None	None	3.537	6.497	3.142	3.79467	3.73	4.544	2.99133	4.63625	4.418	4.831	4.10767	3.826	5.5595	4.96733	5.917	3.9245	4.4485	5.59467	
234.1501754_MZ	C10H9N5O	Un	1.0	None	None	None	None	Putative assignment. Kinetin can react with UDP-D-glucose to produce kinetin-7-N-glucoside or kinetin-9-N-glucoside, with UDP as a byproduct. The reaction is catalyzed by UDP glycosyltransferase. Kinetin is a hormone derived from plants.	6-(Furfurylamino)purine; 6-Furfuryladenine; 6-Furfurylaminopurine; 6-[(Furan-2-ylmethyl)amino]-9H-purine; Furan-2-ylmethyl-(9H-purin-6-yl)-amin; Furfuryl(purin-6-yl)amine; N(Sup6)-(Furfurylamino)purine; N(Sup6)-Furfuryladenine; N-(2-Furanylmethyl)-1H-Purin-6-amine; N-(2-Furylmethyl)-1H-purin-6-amine; N-(2-Furylmethyl)-9H-purin-6-amine; N-(2-Furylmethyl)-N-(9H-purin-6-yl)amine; N-1H-Purin-6-yl-2-Furanmethanamine; N-Furfuryl-Adenine; N-Furfuryladenine; N6-(Furfurylamino)purine; N6-Furfuryladenine         		None	None	None	4.57267	3.1565	4.56225	5.20833	2.81725	2.871	4.16733	3.872	3.143	3.8885	3.52775	3.33267	2.1145	3.24133	3.71867	3.57	1.823	2.962	
234.1690847_MZ	C10H9N5O_circa	Un	1.0	None	None	None	None	Provisional assignment. Kinetin can react with UDP-D-glucose to produce kinetin-7-N-glucoside or kinetin-9-N-glucoside, with UDP as a byproduct. The reaction is catalyzed by UDP glycosyltransferase. Kinetin is a hormone derived from plants.	6-(Furfurylamino)purine; 6-Furfuryladenine; 6-Furfurylaminopurine; 6-[(Furan-2-ylmethyl)amino]-9H-purine; Furan-2-ylmethyl-(9H-purin-6-yl)-amin; Furfuryl(purin-6-yl)amine; N(Sup6)-(Furfurylamino)purine; N(Sup6)-Furfuryladenine; N-(2-Furanylmethyl)-1H-Purin-6-amine; N-(2-Furylmethyl)-1H-purin-6-amine; N-(2-Furylmethyl)-9H-purin-6-amine; N-(2-Furylmethyl)-N-(9H-purin-6-yl)amine; N-1H-Purin-6-yl-2-Furanmethanamine; N-Furfuryl-Adenine; N-Furfuryladenine; N6-(Furfurylamino)purine; N6-Furfuryladenine         		None	None	None	5.829	5.5325	7.4575	6.981	5.7905	4.269	7.078	6.426	6.9645	6.037	4.685	3.714	4.7985	4.85467	6.479	5.651	4.502	5.8965	
235.0307935_MZ	C15H24O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Capsidiol is a phytoalexin, a natural fungicide present in pepper. (PMID: 10335386). Capsidiol shows bacteriostatic properties in vitro against Helicobacter pylori with a minimum inhibitory concentration (MIC) of 200 microg/mL. (PMID: 17002415). Capsidiol is a bicyclic, dihydroxylated sesquiterpene produced by several solanaceous species in response to a variety of environmental stimuli. It is the primary antimicrobial compound produced by Nicotiana tabacum in response to fungal elicitation, and it is formed via the isoprenoid pathway from 5-epi-aristolochene. (PMID: 11556809).	Capsidiol                 		None	None	None	6.3835	5.91025	4.2725	5.4625	7.4555	9.087	2.68325	6.612	3.9925	6.6795	6.54725	6.5995	4.5315	3.1765	6.251	5.0475	2.89325	5.926	
235.0348866_MZ	C15H24O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Capsidiol is a phytoalexin, a natural fungicide present in pepper. (PMID: 10335386). Capsidiol shows bacteriostatic properties in vitro against Helicobacter pylori with a minimum inhibitory concentration (MIC) of 200 microg/mL. (PMID: 17002415). Capsidiol is a bicyclic, dihydroxylated sesquiterpene produced by several solanaceous species in response to a variety of environmental stimuli. It is the primary antimicrobial compound produced by Nicotiana tabacum in response to fungal elicitation, and it is formed via the isoprenoid pathway from 5-epi-aristolochene. (PMID: 11556809).	Capsidiol                 		None	None	None	5.9935	5.4055	6.49525	6.2525	5.05875	8.036	5.59925	5.6615	5.1415	4.55667	4.78625	5.722	5.0825	5.30825	5.5715	5.61875	4.99525	4.363	
235.0458837_MZ	C15H24O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Capsidiol is a phytoalexin, a natural fungicide present in pepper. (PMID: 10335386). Capsidiol shows bacteriostatic properties in vitro against Helicobacter pylori with a minimum inhibitory concentration (MIC) of 200 microg/mL. (PMID: 17002415). Capsidiol is a bicyclic, dihydroxylated sesquiterpene produced by several solanaceous species in response to a variety of environmental stimuli. It is the primary antimicrobial compound produced by Nicotiana tabacum in response to fungal elicitation, and it is formed via the isoprenoid pathway from 5-epi-aristolochene. (PMID: 11556809).	Capsidiol                 		None	None	None	2.3625	2.922	4.242	4.377	4.143	2.8815	4.6135	1.188	2.116	0.129	7.296	3.826	4.697	
235.1085259_MZ	C15H24O2	Un	1.0	None	None	None	None	Putative assignment. Capsidiol is a phytoalexin, a natural fungicide present in pepper. (PMID: 10335386). Capsidiol shows bacteriostatic properties in vitro against Helicobacter pylori with a minimum inhibitory concentration (MIC) of 200 microg/mL. (PMID: 17002415). Capsidiol is a bicyclic, dihydroxylated sesquiterpene produced by several solanaceous species in response to a variety of environmental stimuli. It is the primary antimicrobial compound produced by Nicotiana tabacum in response to fungal elicitation, and it is formed via the isoprenoid pathway from 5-epi-aristolochene. (PMID: 11556809).	Capsidiol                 		None	None	None	4.3405	4.3785	5.27	3.515	4.58	6.218	3.511	3.80725	3.414	6.46675	4.8945	4.70825	6.0075	2.599	4.2445	4.60225	4.236	4.49425	
235.1330985_MZ	C15H24O2	Un	1.0	None	None	None	None	Putative assignment. Capsidiol is a phytoalexin, a natural fungicide present in pepper. (PMID: 10335386). Capsidiol shows bacteriostatic properties in vitro against Helicobacter pylori with a minimum inhibitory concentration (MIC) of 200 microg/mL. (PMID: 17002415). Capsidiol is a bicyclic, dihydroxylated sesquiterpene produced by several solanaceous species in response to a variety of environmental stimuli. It is the primary antimicrobial compound produced by Nicotiana tabacum in response to fungal elicitation, and it is formed via the isoprenoid pathway from 5-epi-aristolochene. (PMID: 11556809).	Capsidiol                 		None	None	None	8.40925	6.85075	7.65625	7.6635	7.13875	7.73	6.97525	7.43425	6.6945	6.55025	7.6	7.7265	6.1705	7.29125	7.84925	7.878	7.08025	7.338	
235.1394077_MZ	C15H24O2	Un	1.0	None	None	None	None	Putative assignment. Capsidiol is a phytoalexin, a natural fungicide present in pepper. (PMID: 10335386). Capsidiol shows bacteriostatic properties in vitro against Helicobacter pylori with a minimum inhibitory concentration (MIC) of 200 microg/mL. (PMID: 17002415). Capsidiol is a bicyclic, dihydroxylated sesquiterpene produced by several solanaceous species in response to a variety of environmental stimuli. It is the primary antimicrobial compound produced by Nicotiana tabacum in response to fungal elicitation, and it is formed via the isoprenoid pathway from 5-epi-aristolochene. (PMID: 11556809).	Capsidiol                 		None	None	None	7.346	6.5265	6.22375	6.35825	6.00175	7.211	5.76425	5.781	5.85325	6.5115	6.36325	6.525	5.73825	6.09675	6.24825	6.7815	6.098	5.91275	
235.1401920_MZ	C15H24O2	Un	1.0	None	None	None	None	Putative assignment. Capsidiol is a phytoalexin, a natural fungicide present in pepper. (PMID: 10335386). Capsidiol shows bacteriostatic properties in vitro against Helicobacter pylori with a minimum inhibitory concentration (MIC) of 200 microg/mL. (PMID: 17002415). Capsidiol is a bicyclic, dihydroxylated sesquiterpene produced by several solanaceous species in response to a variety of environmental stimuli. It is the primary antimicrobial compound produced by Nicotiana tabacum in response to fungal elicitation, and it is formed via the isoprenoid pathway from 5-epi-aristolochene. (PMID: 11556809).	Capsidiol                 		None	None	None	8.70675	8.154	8.31075	8.5535	8.14525	8.917	7.8855	7.704	7.71575	8.2995	7.90225	8.45525	7.89225	7.741	7.88825	8.8505	8.416	7.8005	
235.1651788_MZ	C15H24O2	Un	1.0	None	None	None	None	Capsidiol is a phytoalexin, a natural fungicide present in pepper. (PMID: 10335386). Capsidiol shows bacteriostatic properties in vitro against Helicobacter pylori with a minimum inhibitory concentration (MIC) of 200 microg/mL. (PMID: 17002415). Capsidiol is a bicyclic, dihydroxylated sesquiterpene produced by several solanaceous species in response to a variety of environmental stimuli. It is the primary antimicrobial compound produced by Nicotiana tabacum in response to fungal elicitation, and it is formed via the isoprenoid pathway from 5-epi-aristolochene. (PMID: 11556809).	Capsidiol                 		None	None	None	2.82	2.452	2.7045	3.014	3.21933	4.936	4.2815	2.79067	2.25467	2.9585	4.568	2.9045	4.35067	3.80825	5.5435	2.0185	3.557	3.3025	
235.1670213_MZ	C15H24O2	Un	1.0	None	None	None	None	Capsidiol is a phytoalexin, a natural fungicide present in pepper. (PMID: 10335386). Capsidiol shows bacteriostatic properties in vitro against Helicobacter pylori with a minimum inhibitory concentration (MIC) of 200 microg/mL. (PMID: 17002415). Capsidiol is a bicyclic, dihydroxylated sesquiterpene produced by several solanaceous species in response to a variety of environmental stimuli. It is the primary antimicrobial compound produced by Nicotiana tabacum in response to fungal elicitation, and it is formed via the isoprenoid pathway from 5-epi-aristolochene. (PMID: 11556809).	Capsidiol                 		None	None	None	9.56225	9.01575	8.9375	9.26725	8.973	10.048	8.2425	8.484	8.48525	8.975	8.54125	9.40225	8.8825	8.54075	8.656	9.7135	9.062	8.37375	
235.1693574_MZ	C15H24O2	Un	1.0	None	None	None	None	Capsidiol is a phytoalexin, a natural fungicide present in pepper. (PMID: 10335386). Capsidiol shows bacteriostatic properties in vitro against Helicobacter pylori with a minimum inhibitory concentration (MIC) of 200 microg/mL. (PMID: 17002415). Capsidiol is a bicyclic, dihydroxylated sesquiterpene produced by several solanaceous species in response to a variety of environmental stimuli. It is the primary antimicrobial compound produced by Nicotiana tabacum in response to fungal elicitation, and it is formed via the isoprenoid pathway from 5-epi-aristolochene. (PMID: 11556809).	Capsidiol                 		None	None	None	8.5465	2.335	2.8925	2.469	2.87467	4.86	2.87525	5.89133	8.3435	3.73767	2.75167	6.4645	5.95767	7.962	7.4905	4.62725	8.951	
236.0567621_MZ	C9H11N5O3	Un	1.0	None	None	None	None	Sepiapterin or Biopterin or D-Biopterin or Orinapterin or Dyspropterin or Primapterin or 8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid	(-)-Biopterin; (1'R; 1'S) Biopterin; 2-Amino-6-(L-erythro-1; 2-dihydroxypropyl)-4(3H)-Pteridi; 6-Biopterin; Biopterin; L-Biopterin; L-Erythro-Biopterin; Pterin H B2; [S-(R*; S*)]-2-amino-6-(1; 2-dihydroxypropyl)-4(1H)-Pteridi             		None	None	None	4.06	4.1965	5.727	5.748	2.129	4.4055	2.952	2.2355	4.97775	5.149	4.4915	2.3835	
236.0675678_MZ	C9H11N5O3	Un	1.0	None	None	None	None	Sepiapterin or Biopterin or D-Biopterin or Orinapterin or Dyspropterin or Primapterin or 8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid	(-)-Biopterin; (1'R; 1'S) Biopterin; 2-Amino-6-(L-erythro-1; 2-dihydroxypropyl)-4(3H)-Pteridi; 6-Biopterin; Biopterin; L-Biopterin; L-Erythro-Biopterin; Pterin H B2; [S-(R*; S*)]-2-amino-6-(1; 2-dihydroxypropyl)-4(1H)-Pteridi             		None	None	None	2.67	1.00633	4.49775	1.389	5.17425	2.135	2.079	2.9015	4.622	2.68433	3.75	2.358	1.9695	
236.9723666_MZ	C7H6O6S	Un	1.0	None	None	None	None	5-Sulfosalicylic acid is a derivative of salicylic acid, a common anti-inflammatory drug. Sulfosalicylic acid is used in urine tests to determine urine protein content. The chemical causes the precipitation of dissolved proteins, which is measured from the degree of turbidity. It is also used for integral colour anodizing. -Wikipedia.	2-Hydroxysulfo-Benzoate; 2-Hydroxysulfo-Benzoic acid; 5-Sulfo-Salicylic acid; 5-Sulfosalicylate; 5-Sulfosalicylic acid; 5-Sulphosalicylic acid; Salicylsulfonic acid; Sulfosalicylic acid; Sulphosalicylic acid             		None	None	None	6.13467	6.05767	5.179	4.60467	6.227	3.027	5.836	5.5975	5.50775	4.92925	5.92975	6.555	6.488	6.29	6.166	4.717	4.85225	5.962	
237.0087806_MZ	C7H6O6S	Un	1.0	None	None	None	None	5-Sulfosalicylic acid is a derivative of salicylic acid, a common anti-inflammatory drug. Sulfosalicylic acid is used in urine tests to determine urine protein content. The chemical causes the precipitation of dissolved proteins, which is measured from the degree of turbidity. It is also used for integral colour anodizing. -Wikipedia.	2-Hydroxysulfo-Benzoate; 2-Hydroxysulfo-Benzoic acid; 5-Sulfo-Salicylic acid; 5-Sulfosalicylate; 5-Sulfosalicylic acid; 5-Sulphosalicylic acid; Salicylsulfonic acid; Sulfosalicylic acid; Sulphosalicylic acid             		None	None	None	9.2415	8.82325	7.6695	8.091	7.05125	9.157	7.06025	6.503	8.0025	8.48775	6.87675	8.1475	6.56	7.6395	7.42925	9.702	6.995	5.8535	
237.0803765_MZ	C7H6O6S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Sulfosalicylic acid is a derivative of salicylic acid, a common anti-inflammatory drug. Sulfosalicylic acid is used in urine tests to determine urine protein content. The chemical causes the precipitation of dissolved proteins, which is measured from the degree of turbidity. It is also used for integral colour anodizing. -Wikipedia.	2-Hydroxysulfo-Benzoate; 2-Hydroxysulfo-Benzoic acid; 5-Sulfo-Salicylic acid; 5-Sulfosalicylate; 5-Sulfosalicylic acid; 5-Sulphosalicylic acid; Salicylsulfonic acid; Sulfosalicylic acid; Sulphosalicylic acid             		None	None	None	4.61967	3.71	6.8215	3.876	2.856	6.64833	7.3875	7.0285	5.6845	7.1045	3.293	7.015	9.0035	3.641	7.56	
237.0873353_MZ	C7H6O6S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Sulfosalicylic acid is a derivative of salicylic acid, a common anti-inflammatory drug. Sulfosalicylic acid is used in urine tests to determine urine protein content. The chemical causes the precipitation of dissolved proteins, which is measured from the degree of turbidity. It is also used for integral colour anodizing. -Wikipedia.	2-Hydroxysulfo-Benzoate; 2-Hydroxysulfo-Benzoic acid; 5-Sulfo-Salicylic acid; 5-Sulfosalicylate; 5-Sulfosalicylic acid; 5-Sulphosalicylic acid; Salicylsulfonic acid; Sulfosalicylic acid; Sulphosalicylic acid             		None	None	None	8.3715	6.90075	8.922	9.1905	7.4685	8.655	7.54225	7.948	7.16325	9.376	8.1355	7.28475	8.30825	7.4755	9.01775	6.7695	8.76125	8.067	
237.1262231_MZ	C7H6O6S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Sulfosalicylic acid is a derivative of salicylic acid, a common anti-inflammatory drug. Sulfosalicylic acid is used in urine tests to determine urine protein content. The chemical causes the precipitation of dissolved proteins, which is measured from the degree of turbidity. It is also used for integral colour anodizing. -Wikipedia.	2-Hydroxysulfo-Benzoate; 2-Hydroxysulfo-Benzoic acid; 5-Sulfo-Salicylic acid; 5-Sulfosalicylate; 5-Sulfosalicylic acid; 5-Sulphosalicylic acid; Salicylsulfonic acid; Sulfosalicylic acid; Sulphosalicylic acid             		None	None	None	5.5215	4.659	6.27367	3.45275	4.278	4.045	3.09275	4.76425	4.59933	4.6925	4.69025	5.2165	5.26025	3.001	4.68	5.1915	5.098	4.34467	
237.1464880_MZ	C7H6O6S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Sulfosalicylic acid is a derivative of salicylic acid, a common anti-inflammatory drug. Sulfosalicylic acid is used in urine tests to determine urine protein content. The chemical causes the precipitation of dissolved proteins, which is measured from the degree of turbidity. It is also used for integral colour anodizing. -Wikipedia.	2-Hydroxysulfo-Benzoate; 2-Hydroxysulfo-Benzoic acid; 5-Sulfo-Salicylic acid; 5-Sulfosalicylate; 5-Sulfosalicylic acid; 5-Sulphosalicylic acid; Salicylsulfonic acid; Sulfosalicylic acid; Sulphosalicylic acid             		None	None	None	4.87667	4.46967	5.269	4.56567	4.36875	2.747	5.72333	4.004	4.6275	5.1915	4.602	5.13825	3.83433	4.7095	5.04033	4.7695	4.3925	4.43725	
237.1473558_MZ	C7H6O6S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Sulfosalicylic acid is a derivative of salicylic acid, a common anti-inflammatory drug. Sulfosalicylic acid is used in urine tests to determine urine protein content. The chemical causes the precipitation of dissolved proteins, which is measured from the degree of turbidity. It is also used for integral colour anodizing. -Wikipedia.	2-Hydroxysulfo-Benzoate; 2-Hydroxysulfo-Benzoic acid; 5-Sulfo-Salicylic acid; 5-Sulfosalicylate; 5-Sulfosalicylic acid; 5-Sulphosalicylic acid; Salicylsulfonic acid; Sulfosalicylic acid; Sulphosalicylic acid             		None	None	None	6.37233	5.31675	6.6835	5.50025	5.94175	6.314	5.91925	5.998	5.21575	5.37025	6.35875	5.88125	5.07875	5.9935	5.594	6.49325	5.413	5.91625	
237.1474221_MZ	C7H6O6S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Sulfosalicylic acid is a derivative of salicylic acid, a common anti-inflammatory drug. Sulfosalicylic acid is used in urine tests to determine urine protein content. The chemical causes the precipitation of dissolved proteins, which is measured from the degree of turbidity. It is also used for integral colour anodizing. -Wikipedia.	2-Hydroxysulfo-Benzoate; 2-Hydroxysulfo-Benzoic acid; 5-Sulfo-Salicylic acid; 5-Sulfosalicylate; 5-Sulfosalicylic acid; 5-Sulphosalicylic acid; Salicylsulfonic acid; Sulfosalicylic acid; Sulphosalicylic acid             		None	None	None	6.7735	6.97975	7.03575	7.02575	6.53625	6.442	7.7135	7.0905	6.79225	6.34125	6.88425	7.4545	5.9515	7.22325	6.73825	6.96725	7.53275	6.58625	
237.1592474_MZ	C7H6O6S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Sulfosalicylic acid is a derivative of salicylic acid, a common anti-inflammatory drug. Sulfosalicylic acid is used in urine tests to determine urine protein content. The chemical causes the precipitation of dissolved proteins, which is measured from the degree of turbidity. It is also used for integral colour anodizing. -Wikipedia.	2-Hydroxysulfo-Benzoate; 2-Hydroxysulfo-Benzoic acid; 5-Sulfo-Salicylic acid; 5-Sulfosalicylate; 5-Sulfosalicylic acid; 5-Sulphosalicylic acid; Salicylsulfonic acid; Sulfosalicylic acid; Sulphosalicylic acid             		None	None	None	7.1735	6.2315	9.2025	6.568	7.46525	8.162	5.85275	7.473	7.427	7.99	6.95725	5.9995	6.69675	5.23733	5.9595	8.08975	7.36425	6.13725	
237.1606311_MZ	C7H6O6S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Sulfosalicylic acid is a derivative of salicylic acid, a common anti-inflammatory drug. Sulfosalicylic acid is used in urine tests to determine urine protein content. The chemical causes the precipitation of dissolved proteins, which is measured from the degree of turbidity. It is also used for integral colour anodizing. -Wikipedia.	2-Hydroxysulfo-Benzoate; 2-Hydroxysulfo-Benzoic acid; 5-Sulfo-Salicylic acid; 5-Sulfosalicylate; 5-Sulfosalicylic acid; 5-Sulphosalicylic acid; Salicylsulfonic acid; Sulfosalicylic acid; Sulphosalicylic acid             		None	None	None	6.35125	5.154	6.54075	7.681	3.49025	2.179	2.18925	4.28025	6.01425	3.606	4.4695	3.34375	5.017	3.131	6.6795	5.0495	6.40525	4.08233	
237.1836290_MZ	C7H6O6S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Sulfosalicylic acid is a derivative of salicylic acid, a common anti-inflammatory drug. Sulfosalicylic acid is used in urine tests to determine urine protein content. The chemical causes the precipitation of dissolved proteins, which is measured from the degree of turbidity. It is also used for integral colour anodizing. -Wikipedia.	2-Hydroxysulfo-Benzoate; 2-Hydroxysulfo-Benzoic acid; 5-Sulfo-Salicylic acid; 5-Sulfosalicylate; 5-Sulfosalicylic acid; 5-Sulphosalicylic acid; Salicylsulfonic acid; Sulfosalicylic acid; Sulphosalicylic acid             		None	None	None	6.426	5.57825	6.10733	5.7295	4.992	6.268	5.6455	5.47875	4.845	5.00333	5.8855	3.44225	5.476	5.11775	5.771	4.777	4.8395	5.42975	
238.0731372_MZ	C9H13N5O3	Un	1.0	None	None	None	None	Dihydrobiopterin or 6-Lactoyltetrahydropterin or 4a-Carbinolamine tetrahydrobiopterin or 1-hydroxy-2-Oxopropyl tetrahydropterin	(6R)-6-(L-erythro-1; 2-Dihydroxypropyl)-7; 8-dihydro-6H-pterin; (S-(R*; S*))-2-amino-6-(1; 2-dihydroxypropyl)-7; 8-dihydro-4(1H)-Pteridi; 2-Amino-6-((1R; 2S)-1; 2-dihydroxypropyl)-7; 8-dihydro-4(1H)-Pteridi; 2-Amino-6-(1; 2-dihydroxypropyl)-7; 8-dihydro-4(1H)-Pteridi; 6; 7-Dihydrobiopterin; 7; 8-Dihydro-L-biopterin; 7; 8-Dihydrobiopterin; BH2; Dihydrobiopterin; L-Erythro-1-(2-amino-7; 8-dihydro-4-hydroxy-6-pteridinyl)-1; 2-Propanediol; L-Erythro-7; 8-Dihydrobiopterin; L-Erythro-Dihydrobiopterin; L-Erythro-q-Dihydrobiopterin; Quinoid-dihydrobiopterin; Quinonoid dihydrobiopterin          		None	None	None	4.8965	6.867	7.07225	3.50633	6.40075	10.344	5.33467	6.5185	4.428	4.70325	4.3095	8.3205	7.54825	4.26967	3.86333	7.04275	6.56025	4.616	
238.0836851_MZ	C9H13N5O3	Un	1.0	None	None	None	None	Dihydrobiopterin or 6-Lactoyltetrahydropterin or 4a-Carbinolamine tetrahydrobiopterin or 1-hydroxy-2-Oxopropyl tetrahydropterin	(6R)-6-(L-erythro-1; 2-Dihydroxypropyl)-7; 8-dihydro-6H-pterin; (S-(R*; S*))-2-amino-6-(1; 2-dihydroxypropyl)-7; 8-dihydro-4(1H)-Pteridi; 2-Amino-6-((1R; 2S)-1; 2-dihydroxypropyl)-7; 8-dihydro-4(1H)-Pteridi; 2-Amino-6-(1; 2-dihydroxypropyl)-7; 8-dihydro-4(1H)-Pteridi; 6; 7-Dihydrobiopterin; 7; 8-Dihydro-L-biopterin; 7; 8-Dihydrobiopterin; BH2; Dihydrobiopterin; L-Erythro-1-(2-amino-7; 8-dihydro-4-hydroxy-6-pteridinyl)-1; 2-Propanediol; L-Erythro-7; 8-Dihydrobiopterin; L-Erythro-Dihydrobiopterin; L-Erythro-q-Dihydrobiopterin; Quinoid-dihydrobiopterin; Quinonoid dihydrobiopterin          		None	None	None	4.945	6.01867	4.79725	4.215	6.331	6.499	4.93175	5.877	4.77075	5.844	4.4845	6.059	6.92275	4.4325	5.1405	5.61625	5.8505	4.79367	
238.1174917_MZ	C9H13N5O3	Un	1.0	None	None	None	None	Dihydrobiopterin or 6-Lactoyltetrahydropterin or 4a-Carbinolamine tetrahydrobiopterin or 1-hydroxy-2-Oxopropyl tetrahydropterin	(6R)-6-(L-erythro-1; 2-Dihydroxypropyl)-7; 8-dihydro-6H-pterin; (S-(R*; S*))-2-amino-6-(1; 2-dihydroxypropyl)-7; 8-dihydro-4(1H)-Pteridi; 2-Amino-6-((1R; 2S)-1; 2-dihydroxypropyl)-7; 8-dihydro-4(1H)-Pteridi; 2-Amino-6-(1; 2-dihydroxypropyl)-7; 8-dihydro-4(1H)-Pteridi; 6; 7-Dihydrobiopterin; 7; 8-Dihydro-L-biopterin; 7; 8-Dihydrobiopterin; BH2; Dihydrobiopterin; L-Erythro-1-(2-amino-7; 8-dihydro-4-hydroxy-6-pteridinyl)-1; 2-Propanediol; L-Erythro-7; 8-Dihydrobiopterin; L-Erythro-Dihydrobiopterin; L-Erythro-q-Dihydrobiopterin; Quinoid-dihydrobiopterin; Quinonoid dihydrobiopterin          		None	None	None	5.176	6.81633	5.17967	6.461	7.34833	5.978	6.303	6.95225	6.59233	6.55667	5.713	6.7185	5.769	5.82325	7.4915	5.559	5.596	6.0925	
238.1176996_MZ	C9H13N5O3	Un	1.0	None	None	None	None	Dihydrobiopterin or 6-Lactoyltetrahydropterin or 4a-Carbinolamine tetrahydrobiopterin or 1-hydroxy-2-Oxopropyl tetrahydropterin	(6R)-6-(L-erythro-1; 2-Dihydroxypropyl)-7; 8-dihydro-6H-pterin; (S-(R*; S*))-2-amino-6-(1; 2-dihydroxypropyl)-7; 8-dihydro-4(1H)-Pteridi; 2-Amino-6-((1R; 2S)-1; 2-dihydroxypropyl)-7; 8-dihydro-4(1H)-Pteridi; 2-Amino-6-(1; 2-dihydroxypropyl)-7; 8-dihydro-4(1H)-Pteridi; 6; 7-Dihydrobiopterin; 7; 8-Dihydro-L-biopterin; 7; 8-Dihydrobiopterin; BH2; Dihydrobiopterin; L-Erythro-1-(2-amino-7; 8-dihydro-4-hydroxy-6-pteridinyl)-1; 2-Propanediol; L-Erythro-7; 8-Dihydrobiopterin; L-Erythro-Dihydrobiopterin; L-Erythro-q-Dihydrobiopterin; Quinoid-dihydrobiopterin; Quinonoid dihydrobiopterin          		None	None	None	5.544	5.3375	7.09825	5.61925	4.83975	4.988	6.25425	5.491	4.05975	8.40475	7.51225	5.92325	7.9705	4.42767	5.40625	6.93575	4.42275	6.8045	
238.1540769_MZ	C9H13N5O3	Un	1.0	None	None	None	None	Putative assignment. Dihydrobiopterin or 6-Lactoyltetrahydropterin or 4a-Carbinolamine tetrahydrobiopterin or 1-hydroxy-2-Oxopropyl tetrahydropterin	(6R)-6-(L-erythro-1; 2-Dihydroxypropyl)-7; 8-dihydro-6H-pterin; (S-(R*; S*))-2-amino-6-(1; 2-dihydroxypropyl)-7; 8-dihydro-4(1H)-Pteridi; 2-Amino-6-((1R; 2S)-1; 2-dihydroxypropyl)-7; 8-dihydro-4(1H)-Pteridi; 2-Amino-6-(1; 2-dihydroxypropyl)-7; 8-dihydro-4(1H)-Pteridi; 6; 7-Dihydrobiopterin; 7; 8-Dihydro-L-biopterin; 7; 8-Dihydrobiopterin; BH2; Dihydrobiopterin; L-Erythro-1-(2-amino-7; 8-dihydro-4-hydroxy-6-pteridinyl)-1; 2-Propanediol; L-Erythro-7; 8-Dihydrobiopterin; L-Erythro-Dihydrobiopterin; L-Erythro-q-Dihydrobiopterin; Quinoid-dihydrobiopterin; Quinonoid dihydrobiopterin          		None	None	None	2.119	6.3205	0.517	2.25167	2.153	0.9075	0.8505	4.61833	0.6945	0.864667	1.90567	2.698	4.45233	6.3645	5.7365	2.518	6.318	
239.0027683_MZ	C10H16N4O3_circa	Un	1.0	None	None	None	None	Provisional assignment. Anserine or Homocarnosine or Balenine	Anserine; beta-Alanyl-N(pai)-methyl-L-histidine; L-Anserine; L-N-b-Alanyl-3-methyl-Histidine; L-N-beta-Alanyl-3-methyl-Histidine; N-b-Alanyl-3-methyl-L-Histidine; N-beta-Alanyl-3-methyl-L-histidine              		None	None	None	6.3375	5.3215	6.8165	6.637	4.22	5.66	3.766	4.78133	4.63325	5.294	4.1395	5.5835	3.843	4.942	5.37933	6.711	6.117	2.78425	
239.0654902_MZ	C10H16N4O3	Un	1.0	None	None	None	None	Putative assignment. Anserine or Homocarnosine or Balenine	Anserine; beta-Alanyl-N(pai)-methyl-L-histidine; L-Anserine; L-N-b-Alanyl-3-methyl-Histidine; L-N-beta-Alanyl-3-methyl-Histidine; N-b-Alanyl-3-methyl-L-Histidine; N-beta-Alanyl-3-methyl-L-histidine              		None	None	None	9.10175	8.42275	8.4965	8.84075	8.54425	9.53	7.288	7.88075	7.613	8.461	7.88125	8.99125	8.254	8.02475	8.01275	9.1725	8.52325	7.70275	
239.0945965_MZ	C10H16N4O3	Un	1.0	None	None	None	None	Anserine or Homocarnosine or Balenine	Anserine; beta-Alanyl-N(pai)-methyl-L-histidine; L-Anserine; L-N-b-Alanyl-3-methyl-Histidine; L-N-beta-Alanyl-3-methyl-Histidine; N-b-Alanyl-3-methyl-L-Histidine; N-beta-Alanyl-3-methyl-L-histidine              		None	None	None	4.97333	5.404	4.6105	5.384	5.27175	5.468	5.0065	5.402	4.4225	5.036	4.918	5.484	4.831	3.70725	5.00167	3.99625	4.62975	4.53925	
239.0968013_MZ	C10H16N4O3	Un	1.0	None	None	None	None	Anserine or Homocarnosine or Balenine	Anserine; beta-Alanyl-N(pai)-methyl-L-histidine; L-Anserine; L-N-b-Alanyl-3-methyl-Histidine; L-N-beta-Alanyl-3-methyl-Histidine; N-b-Alanyl-3-methyl-L-Histidine; N-beta-Alanyl-3-methyl-L-histidine              		None	None	None	5.977	5.5685	4.111	5.292	4.9655	3.379	5.77375	5.58	7.0815	5.964	6.9055	3.404	2.92433	5.434	6.328	3.797	3.8215	6.26733	
239.0976613_MZ	C10H16N4O3	Un	1.0	None	None	None	None	Anserine or Homocarnosine or Balenine	Anserine; beta-Alanyl-N(pai)-methyl-L-histidine; L-Anserine; L-N-b-Alanyl-3-methyl-Histidine; L-N-beta-Alanyl-3-methyl-Histidine; N-b-Alanyl-3-methyl-L-Histidine; N-beta-Alanyl-3-methyl-L-histidine              		None	None	None	4.24867	3.77667	3.34133	3.533	3.11133	3.159	1.974	3.32367	1.86133	2.61933	2.27733	4.691	2.609	2.92525	3.032	6.66925	3.30425	3.43967	
239.0978287_MZ	C10H16N4O3	Un	1.0	None	None	None	None	Anserine or Homocarnosine or Balenine	Anserine; beta-Alanyl-N(pai)-methyl-L-histidine; L-Anserine; L-N-b-Alanyl-3-methyl-Histidine; L-N-beta-Alanyl-3-methyl-Histidine; N-b-Alanyl-3-methyl-L-Histidine; N-beta-Alanyl-3-methyl-L-histidine              		None	None	None	3.366	3.0	2.545	4.00367	3.457	2.781	2.6175	1.642	1.92	2.0645	4.28733	2.749	2.692	3.7895	6.16425	3.06725	2.20433	
239.0994878_MZ	C10H16N4O3	Un	1.0	None	None	None	None	Anserine or Homocarnosine or Balenine	Anserine; beta-Alanyl-N(pai)-methyl-L-histidine; L-Anserine; L-N-b-Alanyl-3-methyl-Histidine; L-N-beta-Alanyl-3-methyl-Histidine; N-b-Alanyl-3-methyl-L-Histidine; N-beta-Alanyl-3-methyl-L-histidine              		None	None	None	4.137	4.8965	3.864	4.27767	2.9495	4.7025	4.8645	4.124	4.418	3.2695	3.5145	4.07	3.08967	4.475	3.642	3.0715	4.687	
239.1074745_MZ	C10H16N4O3	Un	1.0	None	None	None	None	Anserine or Homocarnosine or Balenine	Anserine; beta-Alanyl-N(pai)-methyl-L-histidine; L-Anserine; L-N-b-Alanyl-3-methyl-Histidine; L-N-beta-Alanyl-3-methyl-Histidine; N-b-Alanyl-3-methyl-L-Histidine; N-beta-Alanyl-3-methyl-L-histidine              		None	None	None	6.83975	7.106	7.32675	6.7265	6.3765	8.298	7.50925	7.11275	6.68175	6.4465	7.32275	7.293	6.466	7.01	7.401	6.633	6.20025	6.918	
239.1130455_MZ	C10H16N4O3	Un	1.0	None	None	None	None	Anserine or Homocarnosine or Balenine	Anserine; beta-Alanyl-N(pai)-methyl-L-histidine; L-Anserine; L-N-b-Alanyl-3-methyl-Histidine; L-N-beta-Alanyl-3-methyl-Histidine; N-b-Alanyl-3-methyl-L-Histidine; N-beta-Alanyl-3-methyl-L-histidine              		None	None	None	4.783	5.459	4.13567	3.25	4.60025	6.658	4.191	5.145	2.995	4.21767	3.09525	4.41867	5.5825	2.714	4.993	5.538	5.2435	4.404	
239.1247017_MZ	C10H16N4O3	Un	1.0	None	None	None	None	Anserine or Homocarnosine or Balenine	Anserine; beta-Alanyl-N(pai)-methyl-L-histidine; L-Anserine; L-N-b-Alanyl-3-methyl-Histidine; L-N-beta-Alanyl-3-methyl-Histidine; N-b-Alanyl-3-methyl-L-Histidine; N-beta-Alanyl-3-methyl-L-histidine              		None	None	None	9.05325	8.30175	8.2765	8.64225	8.36225	9.463	8.1405	7.859	8.22375	8.5765	7.84375	8.63125	8.42475	7.87675	7.984	9.39625	8.71725	7.89825	
239.1287571_MZ	C10H16N4O3	Un	1.0	None	None	None	None	Anserine or Homocarnosine or Balenine	Anserine; beta-Alanyl-N(pai)-methyl-L-histidine; L-Anserine; L-N-b-Alanyl-3-methyl-Histidine; L-N-beta-Alanyl-3-methyl-Histidine; N-b-Alanyl-3-methyl-L-Histidine; N-beta-Alanyl-3-methyl-L-histidine              		None	None	None	8.38175	7.711	7.464	8.0965	7.506	8.19	8.34925	7.55225	7.63175	7.531	8.013	7.77	7.00875	7.473	7.37775	7.99025	7.454	7.8175	
239.1509601_MZ	C10H16N4O3	Un	1.0	None	None	None	None	Putative assignment. Anserine or Homocarnosine or Balenine	Anserine; beta-Alanyl-N(pai)-methyl-L-histidine; L-Anserine; L-N-b-Alanyl-3-methyl-Histidine; L-N-beta-Alanyl-3-methyl-Histidine; N-b-Alanyl-3-methyl-L-Histidine; N-beta-Alanyl-3-methyl-L-histidine              		None	None	None	5.074	3.87367	4.60675	4.45633	2.681	3.359	4.1455	3.552	4.14433	4.89167	4.75725	4.08525	3.25667	4.562	4.569	3.0085	3.55	4.342	
239.1521381_MZ	C10H16N4O3	Un	1.0	None	None	None	None	Putative assignment. Anserine or Homocarnosine or Balenine	Anserine; beta-Alanyl-N(pai)-methyl-L-histidine; L-Anserine; L-N-b-Alanyl-3-methyl-Histidine; L-N-beta-Alanyl-3-methyl-Histidine; N-b-Alanyl-3-methyl-L-Histidine; N-beta-Alanyl-3-methyl-L-histidine              		None	None	None	7.4295	7.0945	6.9845	7.38225	6.78425	7.807	6.22925	6.2925	6.3895	6.822	6.3135	7.364	6.809	6.2635	6.4425	7.758	7.093	6.25575	
239.1621093_MZ	C10H16N4O3	Un	1.0	None	None	None	None	Putative assignment. Anserine or Homocarnosine or Balenine	Anserine; beta-Alanyl-N(pai)-methyl-L-histidine; L-Anserine; L-N-b-Alanyl-3-methyl-Histidine; L-N-beta-Alanyl-3-methyl-Histidine; N-b-Alanyl-3-methyl-L-Histidine; N-beta-Alanyl-3-methyl-L-histidine              		None	None	None	6.11875	5.52367	7.0565	6.571	6.188	6.372	7.48475	6.7715	6.19325	5.4795	6.93375	6.19075	5.331	6.63475	6.42325	6.5775	6.11	6.509	
240.0515853_MZ	C10H16N4O3_circa	Un	1.0	None	None	None	None	Provisional assignment. Anserine or Homocarnosine or Balenine	Anserine; beta-Alanyl-N(pai)-methyl-L-histidine; L-Anserine; L-N-b-Alanyl-3-methyl-Histidine; L-N-beta-Alanyl-3-methyl-Histidine; N-b-Alanyl-3-methyl-L-Histidine; N-beta-Alanyl-3-methyl-L-histidine              		None	None	None	4.4935	6.447	2.9965	2.612	5.525	5.743	2.23	4.87867	2.96967	1.9815	5.794	4.96675	3.52	4.26	6.0335	5.551	
240.0721940_MZ	C6H11O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inositol cyclic phosphate is a substrate for Annexin A3.	1D-Myo-Inositol 1; 2-cyclic phosphate; D-Myo-Inositol 1; 2-cyclic phosphate; Inositol 1; 2-cyclic phosphate; Inositol cyclic phosphate; Inositol cyclic-1; 2-monophosphate; Myo-Inositol 1; 2-cyclic phosphate  		None	None	None	3.585	4.90633	4.06767	1.606	5.592	7.456	4.34733	4.111	3.695	3.385	2.30467	6.373	5.34667	1.942	3.3535	4.6345	5.22167	2.849	
240.0852770_MZ	C6H11O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inositol cyclic phosphate is a substrate for Annexin A3.	1D-Myo-Inositol 1; 2-cyclic phosphate; D-Myo-Inositol 1; 2-cyclic phosphate; Inositol 1; 2-cyclic phosphate; Inositol cyclic phosphate; Inositol cyclic-1; 2-monophosphate; Myo-Inositol 1; 2-cyclic phosphate  		None	None	None	3.57667	5.384	3.528	3.3825	5.68667	3.97133	4.3115	3.65725	5.7265	4.04767	3.83967	5.039	4.127	5.683	2.991	5.571	6.1455	
240.0894561_MZ	C6H11O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inositol cyclic phosphate is a substrate for Annexin A3.	1D-Myo-Inositol 1; 2-cyclic phosphate; D-Myo-Inositol 1; 2-cyclic phosphate; Inositol 1; 2-cyclic phosphate; Inositol cyclic phosphate; Inositol cyclic-1; 2-monophosphate; Myo-Inositol 1; 2-cyclic phosphate  		None	None	None	6.39733	6.4635	5.72525	6.59425	9.097	8.597	5.22325	7.543	7.143	5.187	7.134	5.64625	5.95825	5.4575	5.96875	7.053	5.75875	7.94175	
240.0937084_MZ	C6H11O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inositol cyclic phosphate is a substrate for Annexin A3.	1D-Myo-Inositol 1; 2-cyclic phosphate; D-Myo-Inositol 1; 2-cyclic phosphate; Inositol 1; 2-cyclic phosphate; Inositol cyclic phosphate; Inositol cyclic-1; 2-monophosphate; Myo-Inositol 1; 2-cyclic phosphate  		None	None	None	4.795	5.17433	3.101	4.0125	5.60833	4.248	4.073	4.247	4.245	4.48033	4.55133	3.773	5.17025	4.552	4.849	4.3865	4.632	4.66833	
240.1208723_MZ	C6H11O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inositol cyclic phosphate is a substrate for Annexin A3.	1D-Myo-Inositol 1; 2-cyclic phosphate; D-Myo-Inositol 1; 2-cyclic phosphate; Inositol 1; 2-cyclic phosphate; Inositol cyclic phosphate; Inositol cyclic-1; 2-monophosphate; Myo-Inositol 1; 2-cyclic phosphate  		None	None	None	4.569	4.648	4.102	4.815	4.61325	4.567	4.92275	4.631	4.105	4.36467	4.024	5.50425	4.858	4.09625	4.974	3.469	4.16333	4.22633	
240.1216002_MZ	C6H11O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inositol cyclic phosphate is a substrate for Annexin A3.	1D-Myo-Inositol 1; 2-cyclic phosphate; D-Myo-Inositol 1; 2-cyclic phosphate; Inositol 1; 2-cyclic phosphate; Inositol cyclic phosphate; Inositol cyclic-1; 2-monophosphate; Myo-Inositol 1; 2-cyclic phosphate  		None	None	None	4.11967	5.085	4.331	4.85833	3.03733	5.8515	5.6865	3.17433	6.02	4.74733	3.574	3.5855	3.488	4.753	2.003	3.791	5.2975	
240.1236487_MZ	C6H11O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inositol cyclic phosphate is a substrate for Annexin A3.	1D-Myo-Inositol 1; 2-cyclic phosphate; D-Myo-Inositol 1; 2-cyclic phosphate; Inositol 1; 2-cyclic phosphate; Inositol cyclic phosphate; Inositol cyclic-1; 2-monophosphate; Myo-Inositol 1; 2-cyclic phosphate  		None	None	None	3.44767	3.133	5.288	3.1225	2.3005	5.4685	4.2305	4.189	4.4865	4.709	2.279	2.43	2.33875	5.6225	2.771	6.9895	
241.0025321_MZ	C6H11O8P	Un	1.0	None	None	None	None	Inositol cyclic phosphate is a substrate for Annexin A3.	1D-Myo-Inositol 1; 2-cyclic phosphate; D-Myo-Inositol 1; 2-cyclic phosphate; Inositol 1; 2-cyclic phosphate; Inositol cyclic phosphate; Inositol cyclic-1; 2-monophosphate; Myo-Inositol 1; 2-cyclic phosphate  		None	None	None	8.12225	9.5765	8.04975	9.46625	7.74075	8.153	7.99675	9.51275	8.05125	8.3285	8.2775	8.19325	7.44725	8.16875	9.3985	7.9865	8.5115	9.275	
241.0628327_MZ	C6H11O8P	Un	1.0	None	None	None	None	Putative assignment. Inositol cyclic phosphate is a substrate for Annexin A3.	1D-Myo-Inositol 1; 2-cyclic phosphate; D-Myo-Inositol 1; 2-cyclic phosphate; Inositol 1; 2-cyclic phosphate; Inositol cyclic phosphate; Inositol cyclic-1; 2-monophosphate; Myo-Inositol 1; 2-cyclic phosphate  		None	None	None	8.0475	7.3665	7.29325	7.657	7.5095	8.533	6.26625	6.8945	6.275	7.3505	6.8525	8.13575	7.12475	7.11825	7.1955	8.46625	7.5645	6.8015	
241.0783584_MZ	C6H11O8P	Un	1.0	None	None	None	None	Putative assignment. Inositol cyclic phosphate is a substrate for Annexin A3.	1D-Myo-Inositol 1; 2-cyclic phosphate; D-Myo-Inositol 1; 2-cyclic phosphate; Inositol 1; 2-cyclic phosphate; Inositol cyclic phosphate; Inositol cyclic-1; 2-monophosphate; Myo-Inositol 1; 2-cyclic phosphate  		None	None	None	5.50725	6.011	5.0965	4.81825	5.69575	6.79	6.06325	6.20975	5.4565	5.026	5.931	5.69675	4.7285	5.5355	5.03325	5.89275	5.055	5.73425	
241.0829115_MZ	C6H11O8P	Un	1.0	None	None	None	None	Putative assignment. Inositol cyclic phosphate is a substrate for Annexin A3.	1D-Myo-Inositol 1; 2-cyclic phosphate; D-Myo-Inositol 1; 2-cyclic phosphate; Inositol 1; 2-cyclic phosphate; Inositol cyclic phosphate; Inositol cyclic-1; 2-monophosphate; Myo-Inositol 1; 2-cyclic phosphate  		None	None	None	6.21175	4.26267	10.1628	7.4445	4.3125	8.022	7.975	7.623	6.86767	5.84725	5.692	8.461	6.835	5.58367	6.816	7.437	9.65467	6.0155	
241.1054029_MZ	C14H26O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Oxo-tetradecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-tetradecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.	3-Oxo-tetradecanoate; 3-Oxo-tetradecanoic acid; 3-Oxotetradecanoate; 3-Oxotetradecanoic acid		None	None	None	5.5075	4.4795	5.33967	5.051	2.943	5.211	5.68833	4.08325	3.976	4.5425	4.47333	3.7255	3.667	3.09633	6.071	4.3335	2.759	4.38567	
241.1054912_MZ	C14H26O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Oxo-tetradecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-tetradecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.	3-Oxo-tetradecanoate; 3-Oxo-tetradecanoic acid; 3-Oxotetradecanoate; 3-Oxotetradecanoic acid		None	None	None	6.696	6.00275	6.2515	5.9	5.9595	7.057	6.16	5.78775	6.08525	5.87833	6.31825	6.6525	5.59625	6.25275	6.38825	6.33675	6.31825	6.036	
241.1080783_MZ	C14H26O3	Un	1.0	None	None	None	None	Putative assignment. 3-Oxo-tetradecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-tetradecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.	3-Oxo-tetradecanoate; 3-Oxo-tetradecanoic acid; 3-Oxotetradecanoate; 3-Oxotetradecanoic acid		None	None	None	10.93	9.6175	8.2435	10.2175	6.502	10.08	5.67025	9.492	7.685	9.5185	12.2215	7.74933	8.7665	7.85733	13.1165	6.264	7.08733	8.2	
241.1082082_MZ	C14H26O3	Un	1.0	None	None	None	None	Putative assignment. 3-Oxo-tetradecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-tetradecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.	3-Oxo-tetradecanoate; 3-Oxo-tetradecanoic acid; 3-Oxotetradecanoate; 3-Oxotetradecanoic acid		None	None	None	2.93	2.4515	1.971	1.326	1.626	7.7685	4.384	5.461	1.947	4.9905	4.463	4.6665	2.344	5.748	
241.1082232_MZ	C14H26O3	Un	1.0	None	None	None	None	Putative assignment. 3-Oxo-tetradecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-tetradecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.	3-Oxo-tetradecanoate; 3-Oxo-tetradecanoic acid; 3-Oxotetradecanoate; 3-Oxotetradecanoic acid		None	None	None	7.87925	6.95125	7.87875	8.191	6.934	7.976	8.43325	7.57	7.61475	7.575	7.44	7.61575	7.383	7.10025	7.3185	7.11325	6.86375	7.9725	
241.1083049_MZ	C14H26O3	Un	1.0	None	None	None	None	Putative assignment. 3-Oxo-tetradecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-tetradecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.	3-Oxo-tetradecanoate; 3-Oxo-tetradecanoic acid; 3-Oxotetradecanoate; 3-Oxotetradecanoic acid		None	None	None	5.4705	6.1325	5.729	6.313	3.88	6.6525	6.9475	5.4065	5.12	6.897	3.497	3.191	4.942	7.98	3.113	3.322	
241.1083126_MZ	C14H26O3	Un	1.0	None	None	None	None	Putative assignment. 3-Oxo-tetradecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-tetradecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.	3-Oxo-tetradecanoate; 3-Oxo-tetradecanoic acid; 3-Oxotetradecanoate; 3-Oxotetradecanoic acid		None	None	None	5.87033	5.8815	4.415	5.356	4.3515	5.236	7.22233	8.501	7.5135	5.4945	6.04267	4.064	3.50033	6.0915	9.3395	3.6145	5.4805	7.0305	
241.1083791_MZ	C14H26O3	Un	1.0	None	None	None	None	Putative assignment. 3-Oxo-tetradecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-tetradecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.	3-Oxo-tetradecanoate; 3-Oxo-tetradecanoic acid; 3-Oxotetradecanoate; 3-Oxotetradecanoic acid		None	None	None	4.476	2.623	2.51467	2.276	4.403	3.331	8.551	5.293	6.405	3.4305	5.858	3.306	5.6305	5.099	2.944	4.562	6.2695	
241.1131663_MZ	C14H26O3	Un	1.0	None	None	None	None	Putative assignment. 3-Oxo-tetradecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-tetradecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.	3-Oxo-tetradecanoate; 3-Oxo-tetradecanoic acid; 3-Oxotetradecanoate; 3-Oxotetradecanoic acid		None	None	None	6.04625	6.2365	5.57375	7.1505	6.10825	6.119	4.71175	5.46625	5.4575	5.55675	5.08125	6.679	5.32475	6.02725	5.70875	8.5855	6.14275	5.6905	
241.1141543_MZ	C14H26O3	Un	1.0	None	None	None	None	Putative assignment. 3-Oxo-tetradecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-tetradecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.	3-Oxo-tetradecanoate; 3-Oxo-tetradecanoic acid; 3-Oxotetradecanoate; 3-Oxotetradecanoic acid		None	None	None	7.05725	7.13675	7.28625	7.9875	7.15225	6.89	6.08725	6.749	6.51125	7.183	6.336	7.42075	6.99175	6.871	6.6255	8.66575	7.39075	6.6555	
241.1383765_MZ	C14H26O3	Un	1.0	None	None	None	None	Putative assignment. 3-Oxo-tetradecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-tetradecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.	3-Oxo-tetradecanoate; 3-Oxo-tetradecanoic acid; 3-Oxotetradecanoate; 3-Oxotetradecanoic acid		None	None	None	5.9075	5.65	5.04233	5.14033	4.43525	5.085	5.57667	4.224	4.92475	6.0395	4.644	5.64425	4.31933	4.2915	6.339	3.76425	4.4545	5.2395	
241.1405981_MZ	C14H26O3	Un	1.0	None	None	None	None	Putative assignment. 3-Oxo-tetradecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-tetradecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.	3-Oxo-tetradecanoate; 3-Oxo-tetradecanoic acid; 3-Oxotetradecanoate; 3-Oxotetradecanoic acid		None	None	None	7.0765	6.22625	6.84425	7.0385	6.286	7.519	6.92425	5.89375	5.907	6.8385	6.737	6.3455	6.3255	6.26125	6.629	7.04875	6.57175	6.40325	
241.1767871_MZ	C14H26O3	Un	1.0	None	None	None	None	3-Oxo-tetradecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-tetradecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.	3-Oxo-tetradecanoate; 3-Oxo-tetradecanoic acid; 3-Oxotetradecanoate; 3-Oxotetradecanoic acid		None	None	None	4.7675	2.961	3.334	3.785	3.02425	3.523	5.17367	3.49775	4.09633	4.1405	4.639	3.45967	2.2175	2.878	5.364	3.99625	3.66267	4.9385	
242.0785227_MZ	C12H21NO4	Un	1.0	None	None	None	None	Putative assignment. Tiglylcarnitine is detected in the urinary organic acid and blood spot acylcarnitine profiles in patients with mitochondrial acetoacetyl-CoA thiolase (T2) deficiency -- an inborn error of metabolism affecting isoleucine and ketone bodies in the catabolic process. (PubMed ID 14518824 ).	Tiglyl-L-carnitine                 		None	None	None	4.268	3.965	4.81725	5.103	3.379	3.731	5.0005	5.422	0.065	2.91	4.19	3.177	6.202	
242.0945951_MZ	C12H21NO4	Un	1.0	None	None	None	None	Putative assignment. Tiglylcarnitine is detected in the urinary organic acid and blood spot acylcarnitine profiles in patients with mitochondrial acetoacetyl-CoA thiolase (T2) deficiency -- an inborn error of metabolism affecting isoleucine and ketone bodies in the catabolic process. (PubMed ID 14518824 ).	Tiglyl-L-carnitine                 		None	None	None	4.756	5.57333	7.91925	7.021	5.32967	7.267	6.268	4.7655	6.666	5.821	3.9375	5.2255	7.60033	5.02325	3.2	9.02067	7.056	1.6035	
242.1043309_MZ	C12H21NO4	Un	1.0	None	None	None	None	Putative assignment. Tiglylcarnitine is detected in the urinary organic acid and blood spot acylcarnitine profiles in patients with mitochondrial acetoacetyl-CoA thiolase (T2) deficiency -- an inborn error of metabolism affecting isoleucine and ketone bodies in the catabolic process. (PubMed ID 14518824 ).	Tiglyl-L-carnitine                 		None	None	None	4.84033	4.79867	5.2395	4.925	5.527	4.981	4.53667	5.419	3.86725	4.83633	5.3355	5.597	4.753	4.87133	4.412	4.67175	4.89325	6.64925	
242.1178146_MZ	C12H21NO4	Un	1.0	None	None	None	None	Tiglylcarnitine is detected in the urinary organic acid and blood spot acylcarnitine profiles in patients with mitochondrial acetoacetyl-CoA thiolase (T2) deficiency -- an inborn error of metabolism affecting isoleucine and ketone bodies in the catabolic process. (PubMed ID 14518824 ).	Tiglyl-L-carnitine                 		None	None	None	5.0455	5.927	5.57375	6.86825	5.886	6.158	4.568	4.51175	4.83275	4.841	5.18125	6.251	5.93133	5.57975	5.40025	8.032	5.68575	5.882	
242.1882771_MZ	C13H25NO3	Un	1.0	None	None	None	None	N-Undecanoylglycine is an acylglycine with C-11 fatty acid group as the acyl moiety. Acylglycines 1 possess a common amidoacetic acid moiety and are normally minor metabolites of fatty acids. Elevated levels of certain acylglycines appear in the urine and blood of patients with various fatty acid oxidation disorders. They are normally produced through the action of glycine N-acyltransferase which is an enzyme that catalyzes the chemical reaction: acyl-CoA + glycine &#8596; CoA + N-acylglycine.	Acylglycine C:11; Undecanoylglycine		None	None	None	5.6055	2.5065	4.628	6.09633	4.3955	3.833	4.41575	1.86175	4.264	3.283	3.94075	2.67	2.8945	5.23167	4.852	2.86475	4.44933	4.569	
242.5960575_MZ	C13H25NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Undecanoylglycine is an acylglycine with C-11 fatty acid group as the acyl moiety. Acylglycines 1 possess a common amidoacetic acid moiety and are normally minor metabolites of fatty acids. Elevated levels of certain acylglycines appear in the urine and blood of patients with various fatty acid oxidation disorders. They are normally produced through the action of glycine N-acyltransferase which is an enzyme that catalyzes the chemical reaction: acyl-CoA + glycine &#8596; CoA + N-acylglycine.	Acylglycine C:11; Undecanoylglycine		None	None	None	5.6265	5.159	7.269	6.824	3.8695	5.7525	6.276	5.48	5.351	6.2845	3.5475	7.02	5.97933	
243.0357519_MZ	C6H13O8P	Un	1.0	None	None	None	None	Fucose-1-phosphate is an intermediate in the reversible synthesis of GDP-L-fucose, in a reaction catalyzed by the enzyme guanosine triphosphate fucose pyrophosphorylase (GFPP, E.C. 2.7.7.30). The reversible reaction is magnesium-dependent, although the enzyme is partially active when cobalt or manganese is substituted. The reaction is unusual in that, of the four canonical nucleoside triphosphates, only guanosine can be utilized efficiently to form a nucleotide-sugar. Free cytosolic fucose is phosphorylated by L-fucokinase (EC 2.7.1.52) to form fucose-1-phosphate in the salvage pathway of GDP-L-fucose. (PMID: 16185085, 14686921).	(3; 4; 5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxyphosphonate; (3; 4; 5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxyphosphonic acid; 6-Deoxy-L-Galactopyranose 1-(dihydrogen phosphate); 6-Deoxy-L-galactose 1-phosphate; b-L-Fucose 1-phosphate; b-L-Fucose-1-phosphate; beta-L-Fucose 1-phosphate; beta-L-Fucose-1-phosphate; Fuculose 1-phosphate; L-Fucose 1-phosphate		None	None	None	4.66467	3.013	4.1785	4.41767	3.5935	5.511	4.0855	3.944	3.8115	3.273	3.73575	4.521	3.11533	3.929	3.72425	4.14133	2.658	3.78125	
243.0612171_MZ	C9H12N2O6	Un	1.0	None	None	None	None	Uridine or Pseudouridine	1-b-D-Ribofuranosyl-2; 4(1H; 3H)-pyrimidinedione; 1-b-D-Ribofuranosyluracil; 1-beta-delta-Ribofuranosyl-2; 4(1H; 3H)-pyrimidinedione; 1-beta-delta-Ribofuranosyluracil; b-D-Ribofuranoside 2; 4(1H; 3H)-pyrimidinedione-1; b-Uridine; beta-delta-Ribofuranoside 2; 4(1H; 3H)-pyrimidinedione-1; beta-Uridine; Uridin             		None	None	None	4.84075	4.3655	5.24825	5.42633	3.442	6.29	5.08733	5.60633	3.624	3.06467	5.404	3.53325	2.72025	3.666	5.883	5.5635	2.63675	5.4855	
243.0618333_MZ	C9H12N2O6	Un	1.0	None	None	None	None	Uridine or Pseudouridine	1-b-D-Ribofuranosyl-2; 4(1H; 3H)-pyrimidinedione; 1-b-D-Ribofuranosyluracil; 1-beta-delta-Ribofuranosyl-2; 4(1H; 3H)-pyrimidinedione; 1-beta-delta-Ribofuranosyluracil; b-D-Ribofuranoside 2; 4(1H; 3H)-pyrimidinedione-1; b-Uridine; beta-delta-Ribofuranoside 2; 4(1H; 3H)-pyrimidinedione-1; beta-Uridine; Uridin             		None	None	None	5.10675	2.5635	3.77133	1.59567	2.5945	0.836	2.916	2.93075	2.23433	2.377	3.60925	4.14975	1.993	2.077	3.705	4.993	4.33675	
243.0621548_MZ	C9H12N2O6	Un	1.0	None	None	None	None	Uridine or Pseudouridine	1-b-D-Ribofuranosyl-2; 4(1H; 3H)-pyrimidinedione; 1-b-D-Ribofuranosyluracil; 1-beta-delta-Ribofuranosyl-2; 4(1H; 3H)-pyrimidinedione; 1-beta-delta-Ribofuranosyluracil; b-D-Ribofuranoside 2; 4(1H; 3H)-pyrimidinedione-1; b-Uridine; beta-delta-Ribofuranoside 2; 4(1H; 3H)-pyrimidinedione-1; beta-Uridine; Uridin             		None	None	None	5.7085	5.891	5.4115	5.047	6.20025	4.804	5.87875	7.07625	5.80175	5.64175	6.013	5.732	5.97475	6.17425	7.42025	5.57533	6.283	7.71675	
243.0622976_MZ	C9H12N2O6	Un	1.0	None	None	None	None	Uridine or Pseudouridine	1-b-D-Ribofuranosyl-2; 4(1H; 3H)-pyrimidinedione; 1-b-D-Ribofuranosyluracil; 1-beta-delta-Ribofuranosyl-2; 4(1H; 3H)-pyrimidinedione; 1-beta-delta-Ribofuranosyluracil; b-D-Ribofuranoside 2; 4(1H; 3H)-pyrimidinedione-1; b-Uridine; beta-delta-Ribofuranoside 2; 4(1H; 3H)-pyrimidinedione-1; beta-Uridine; Uridin             		None	None	None	6.838	6.62167	10.89	8.61375	6.281	10.038	9.127	8.034	6.05475	6.2235	7.31325	7.82325	6.52875	5.1815	7.332	9.737	8.66725	7.74675	
243.0652765_MZ	C9H12N2O6	Un	1.0	None	None	None	None	Uridine or Pseudouridine	1-b-D-Ribofuranosyl-2; 4(1H; 3H)-pyrimidinedione; 1-b-D-Ribofuranosyluracil; 1-beta-delta-Ribofuranosyl-2; 4(1H; 3H)-pyrimidinedione; 1-beta-delta-Ribofuranosyluracil; b-D-Ribofuranoside 2; 4(1H; 3H)-pyrimidinedione-1; b-Uridine; beta-delta-Ribofuranoside 2; 4(1H; 3H)-pyrimidinedione-1; beta-Uridine; Uridin             		None	None	None	6.7365	6.14225	6.23975	6.917	6.26375	7.209	5.172	5.69275	5.1325	6.143	5.85375	6.659	5.802	5.74325	5.58875	7.29825	6.45375	5.45025	
243.0897707_MZ	C9H12N2O6	Un	1.0	None	None	None	None	Putative assignment. Uridine or Pseudouridine	1-b-D-Ribofuranosyl-2; 4(1H; 3H)-pyrimidinedione; 1-b-D-Ribofuranosyluracil; 1-beta-delta-Ribofuranosyl-2; 4(1H; 3H)-pyrimidinedione; 1-beta-delta-Ribofuranosyluracil; b-D-Ribofuranoside 2; 4(1H; 3H)-pyrimidinedione-1; b-Uridine; beta-delta-Ribofuranoside 2; 4(1H; 3H)-pyrimidinedione-1; beta-Uridine; Uridin             		None	None	None	5.01975	5.32325	4.87175	5.315	4.71525	5.201	4.16425	4.748	3.1935	4.97125	5.93475	4.49225	4.094	6.9805	5.418	4.293	4.59	4.7835	
243.1045374_MZ	C9H12N2O6	Un	1.0	None	None	None	None	Putative assignment. Uridine or Pseudouridine	1-b-D-Ribofuranosyl-2; 4(1H; 3H)-pyrimidinedione; 1-b-D-Ribofuranosyluracil; 1-beta-delta-Ribofuranosyl-2; 4(1H; 3H)-pyrimidinedione; 1-beta-delta-Ribofuranosyluracil; b-D-Ribofuranoside 2; 4(1H; 3H)-pyrimidinedione-1; b-Uridine; beta-delta-Ribofuranoside 2; 4(1H; 3H)-pyrimidinedione-1; beta-Uridine; Uridin             		None	None	None	5.3235	2.166	3.902	5.572	2.31033	4.9475	3.75275	3.7635	4.0145	4.34467	2.184	2.6785	4.28267	4.1875	3.642	2.76	4.02467	
243.1216206_MZ	C13H24O4	Un	1.0	None	None	None	None	Putative assignment. Undecanedicarboxylic acid is an unusual odd-numbered dicarboxylic acid that appears in the urines of children with neonatal adrenoleukodystrophy and Zellweger syndrome, as an additional marker of these peroxisomal disorders. (PMID: 2943344).	1; 11-Undecanedicarboxylate; 1; 13-Tridecanedioate; 1; 13-Tridecanedioic acid; Brassilate; Brassilic acid; Brassylate; Brassylic acid; Tridecanedioate; Tridecanedioic acid; Undecane-1; 11-dicarboxylate; Undecane-1; 11-dicarboxylic acid            		None	None	None	2.57333	3.246	5.7355	4.438	2.4305	4.7355	3.813	3.8335	3.7075	3.992	3.51	1.057	2.502	4.61	2.815	4.168	
243.1227774_MZ	C13H24O4	Un	1.0	None	None	None	None	Putative assignment. Undecanedicarboxylic acid is an unusual odd-numbered dicarboxylic acid that appears in the urines of children with neonatal adrenoleukodystrophy and Zellweger syndrome, as an additional marker of these peroxisomal disorders. (PMID: 2943344).	1; 11-Undecanedicarboxylate; 1; 13-Tridecanedioate; 1; 13-Tridecanedioic acid; Brassilate; Brassilic acid; Brassylate; Brassylic acid; Tridecanedioate; Tridecanedioic acid; Undecane-1; 11-dicarboxylate; Undecane-1; 11-dicarboxylic acid            		None	None	None	7.2205	5.0005	3.915	3.60433	3.402	5.339	5.583	5.138	5.84967	6.235	6.53233	3.90833	5.074	5.929	5.78633	5.595	4.02967	5.864	
243.1235926_MZ	C13H24O4	Un	1.0	None	None	None	None	Putative assignment. Undecanedicarboxylic acid is an unusual odd-numbered dicarboxylic acid that appears in the urines of children with neonatal adrenoleukodystrophy and Zellweger syndrome, as an additional marker of these peroxisomal disorders. (PMID: 2943344).	1; 11-Undecanedicarboxylate; 1; 13-Tridecanedioate; 1; 13-Tridecanedioic acid; Brassilate; Brassilic acid; Brassylate; Brassylic acid; Tridecanedioate; Tridecanedioic acid; Undecane-1; 11-dicarboxylate; Undecane-1; 11-dicarboxylic acid            		None	None	None	6.0975	10.5105	3.7215	5.735	5.1035	5.515	5.1955	7.2125	8.564	5.658	7.6665	5.883	5.431	6.85	8.6905	4.818	4.228	11.799	
243.1237232_MZ	C13H24O4	Un	1.0	None	None	None	None	Putative assignment. Undecanedicarboxylic acid is an unusual odd-numbered dicarboxylic acid that appears in the urines of children with neonatal adrenoleukodystrophy and Zellweger syndrome, as an additional marker of these peroxisomal disorders. (PMID: 2943344).	1; 11-Undecanedicarboxylate; 1; 13-Tridecanedioate; 1; 13-Tridecanedioic acid; Brassilate; Brassilic acid; Brassylate; Brassylic acid; Tridecanedioate; Tridecanedioic acid; Undecane-1; 11-dicarboxylate; Undecane-1; 11-dicarboxylic acid            		None	None	None	5.1875	5.23067	5.54675	6.866	4.882	5.138	6.55575	6.84675	4.66375	4.60367	5.31225	6.29975	3.76125	5.245	5.98075	6.5165	4.64225	5.52075	
243.1237883_MZ	C13H24O4	Un	1.0	None	None	None	None	Putative assignment. Undecanedicarboxylic acid is an unusual odd-numbered dicarboxylic acid that appears in the urines of children with neonatal adrenoleukodystrophy and Zellweger syndrome, as an additional marker of these peroxisomal disorders. (PMID: 2943344).	1; 11-Undecanedicarboxylate; 1; 13-Tridecanedioate; 1; 13-Tridecanedioic acid; Brassilate; Brassilic acid; Brassylate; Brassylic acid; Tridecanedioate; Tridecanedioic acid; Undecane-1; 11-dicarboxylate; Undecane-1; 11-dicarboxylic acid            		None	None	None	6.6175	7.746	5.4995	7.234	4.9895	6.582	6.766	8.011	6.911	6.269	8.025	6.14	5.7185	6.7895	8.927	4.015	4.7835	8.547	
243.1245981_MZ	C13H24O4	Un	1.0	None	None	None	None	Putative assignment. Undecanedicarboxylic acid is an unusual odd-numbered dicarboxylic acid that appears in the urines of children with neonatal adrenoleukodystrophy and Zellweger syndrome, as an additional marker of these peroxisomal disorders. (PMID: 2943344).	1; 11-Undecanedicarboxylate; 1; 13-Tridecanedioate; 1; 13-Tridecanedioic acid; Brassilate; Brassilic acid; Brassylate; Brassylic acid; Tridecanedioate; Tridecanedioic acid; Undecane-1; 11-dicarboxylate; Undecane-1; 11-dicarboxylic acid            		None	None	None	4.0135	2.51	2.9005	7.2115	5.0735	3.9065	2.3165	4.9805	2.296	1.116	3.8185	5.8	2.114	5.554	
243.1310609_MZ	C13H24O4	Un	1.0	None	None	None	None	Putative assignment. Undecanedicarboxylic acid is an unusual odd-numbered dicarboxylic acid that appears in the urines of children with neonatal adrenoleukodystrophy and Zellweger syndrome, as an additional marker of these peroxisomal disorders. (PMID: 2943344).	1; 11-Undecanedicarboxylate; 1; 13-Tridecanedioate; 1; 13-Tridecanedioic acid; Brassilate; Brassilic acid; Brassylate; Brassylic acid; Tridecanedioate; Tridecanedioic acid; Undecane-1; 11-dicarboxylate; Undecane-1; 11-dicarboxylic acid            		None	None	None	2.4975	1.2	2.563	3.0865	2.3085	2.9065	2.6635	4.478	1.7295	2.993	2.0295	4.4655	1.155	4.5885	
243.1332963_MZ	C13H24O4	Un	1.0	None	None	None	None	Putative assignment. Undecanedicarboxylic acid is an unusual odd-numbered dicarboxylic acid that appears in the urines of children with neonatal adrenoleukodystrophy and Zellweger syndrome, as an additional marker of these peroxisomal disorders. (PMID: 2943344).	1; 11-Undecanedicarboxylate; 1; 13-Tridecanedioate; 1; 13-Tridecanedioic acid; Brassilate; Brassilic acid; Brassylate; Brassylic acid; Tridecanedioate; Tridecanedioic acid; Undecane-1; 11-dicarboxylate; Undecane-1; 11-dicarboxylic acid            		None	None	None	5.76	5.7545	6.50675	4.63567	5.22825	4.685	5.6965	5.91175	4.273	5.14725	6.296	5.113	5.861	3.97475	6.48467	5.04867	5.17775	6.836	
243.1341832_MZ	C13H24O4	Un	1.0	None	None	None	None	Putative assignment. Undecanedicarboxylic acid is an unusual odd-numbered dicarboxylic acid that appears in the urines of children with neonatal adrenoleukodystrophy and Zellweger syndrome, as an additional marker of these peroxisomal disorders. (PMID: 2943344).	1; 11-Undecanedicarboxylate; 1; 13-Tridecanedioate; 1; 13-Tridecanedioic acid; Brassilate; Brassilic acid; Brassylate; Brassylic acid; Tridecanedioate; Tridecanedioic acid; Undecane-1; 11-dicarboxylate; Undecane-1; 11-dicarboxylic acid            		None	None	None	4.746	5.5485	6.014	5.03733	5.07533	4.911	5.25467	6.28125	4.05233	5.477	5.535	5.408	5.23	4.518	8.491	4.115	4.45125	6.30225	
243.1586089_MZ	C13H24O4	Un	1.0	None	None	None	None	Undecanedicarboxylic acid is an unusual odd-numbered dicarboxylic acid that appears in the urines of children with neonatal adrenoleukodystrophy and Zellweger syndrome, as an additional marker of these peroxisomal disorders. (PMID: 2943344).	1; 11-Undecanedicarboxylate; 1; 13-Tridecanedioate; 1; 13-Tridecanedioic acid; Brassilate; Brassilic acid; Brassylate; Brassylic acid; Tridecanedioate; Tridecanedioic acid; Undecane-1; 11-dicarboxylate; Undecane-1; 11-dicarboxylic acid            		None	None	None	4.768	3.856	2.032	5.649	4.7055	1.541	3.7415	4.8805	3.896	1.834	6.4	3.683	3.742	5.895	
243.1598017_MZ	C13H24O4	Un	1.0	None	None	None	None	Undecanedicarboxylic acid is an unusual odd-numbered dicarboxylic acid that appears in the urines of children with neonatal adrenoleukodystrophy and Zellweger syndrome, as an additional marker of these peroxisomal disorders. (PMID: 2943344).	1; 11-Undecanedicarboxylate; 1; 13-Tridecanedioate; 1; 13-Tridecanedioic acid; Brassilate; Brassilic acid; Brassylate; Brassylic acid; Tridecanedioate; Tridecanedioic acid; Undecane-1; 11-dicarboxylate; Undecane-1; 11-dicarboxylic acid            		None	None	None	5.6035	7.0005	6.049	5.46	5.156	3.506	7.805	5.119	6.092	5.4785	7.53	4.5605	4.7325	5.7535	9.0105	4.08967	3.2975	7.414	
243.1715704_MZ	C13H24O4	Un	1.0	None	None	None	None	Undecanedicarboxylic acid is an unusual odd-numbered dicarboxylic acid that appears in the urines of children with neonatal adrenoleukodystrophy and Zellweger syndrome, as an additional marker of these peroxisomal disorders. (PMID: 2943344).	1; 11-Undecanedicarboxylate; 1; 13-Tridecanedioate; 1; 13-Tridecanedioic acid; Brassilate; Brassilic acid; Brassylate; Brassylic acid; Tridecanedioate; Tridecanedioic acid; Undecane-1; 11-dicarboxylate; Undecane-1; 11-dicarboxylic acid            		None	None	None	7.81	3.02367	6.228	4.018	2.217	3.98033	3.9615	2.271	4.758	3.8705	3.71233	5.11633	4.01225	4.48025	3.077	3.325	4.94275	
244.2042225_MZ	C10H18N2O5_circa	Un	1.0	None	None	None	None	Provisional assignment. L-beta-aspartyl-L-leucine or L-gamma-glutamyl-L-valine	#N/A		None	None	None	7.353	4.16233	3.613	3.603	5.028	5.26633	1.052	3.52367	2.323	4.545	0.0	0.004	0.978	
245.0128430_MZ	C10H18N2O5_circa	Un	1.0	None	None	None	None	Provisional assignment. L-beta-aspartyl-L-leucine or L-gamma-glutamyl-L-valine	#N/A		None	None	None	6.37667	7.806	7.544	8.213	5.863	7.46	8.209	6.7075	4.95	7.234	7.444	5.92133	4.69833	1.353	5.136	4.75033	7.626	
245.0129383_MZ	C10H18N2O5_circa	Un	1.0	None	None	None	None	Provisional assignment. L-beta-aspartyl-L-leucine or L-gamma-glutamyl-L-valine	#N/A		None	None	None	4.87733	3.82433	5.315	5.312	3.28933	6.551	7.55	5.11367	4.99767	2.435	2.629	5.328	3.553	4.35	3.9215	4.911	
245.0494682_MZ	C10H18N2O5	Un	1.0	None	None	None	None	Putative assignment. L-beta-aspartyl-L-leucine or L-gamma-glutamyl-L-valine	#N/A		None	None	None	0.354	2.874	0.573	0.411	0.4605	0.072	1.04567	1.3435	5.427	3.42033	7.23	3.001	
245.0774386_MZ	C10H18N2O5	Un	1.0	None	None	None	None	Putative assignment. L-beta-aspartyl-L-leucine or L-gamma-glutamyl-L-valine	#N/A		None	None	None	4.51825	4.04325	3.07	2.461	4.39733	3.056	4.693	3.25633	4.4965	3.9115	4.11325	4.09175	4.0965	4.32475	2.338	3.296	4.72125	
245.1143589_MZ	C10H18N2O5	Un	1.0	None	None	None	None	L-beta-aspartyl-L-leucine or L-gamma-glutamyl-L-valine	#N/A		None	None	None	3.44525	3.5155	4.91425	3.75675	3.3725	4.4005	3.8025	2.99633	3.89333	4.0115	2.802	3.56875	5.06625	3.86367	5.685	3.72825	
245.1394363_MZ	C12H22O5	Un	1.0	None	None	None	None	3-Hydroxydecanedioic acid appears in the urine of children affected with peroxisomal disorders. Peroxisomal biogenesis disorders (PBDs) are characterized by generalized peroxisomal dysfunction due to defective assembly of the organelle and include the Zellweger, neonatal adrenoleukodystrophy and infantile Refsum phenotypes (PMID 10896310).	3-Hydroxydodecanedioate; 3-Hydroxydodecanedioic acid		None	None	None	8.36575	7.599	7.955	7.47325	6.27025	8.544	9.90125	8.8185	7.4595	7.36367	9.51533	7.534	6.54025	7.44575	9.89667	7.6155	6.39675	8.38525	
245.1866150_MZ	C12H22O5	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxydecanedioic acid appears in the urine of children affected with peroxisomal disorders. Peroxisomal biogenesis disorders (PBDs) are characterized by generalized peroxisomal dysfunction due to defective assembly of the organelle and include the Zellweger, neonatal adrenoleukodystrophy and infantile Refsum phenotypes (PMID 10896310).	3-Hydroxydodecanedioate; 3-Hydroxydodecanedioic acid		None	None	None	4.109	3.283	3.5795	2.301	2.096	5.50867	3.80367	3.5515	3.4495	3.94333	0.183	2.229	2.97925	5.9325	0.145	5.248	
245.1866679_MZ	C12H22O5	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxydecanedioic acid appears in the urine of children affected with peroxisomal disorders. Peroxisomal biogenesis disorders (PBDs) are characterized by generalized peroxisomal dysfunction due to defective assembly of the organelle and include the Zellweger, neonatal adrenoleukodystrophy and infantile Refsum phenotypes (PMID 10896310).	3-Hydroxydodecanedioate; 3-Hydroxydodecanedioic acid		None	None	None	5.2385	4.422	5.3675	3.072	4.8765	5.931	3.63867	5.69833	4.8705	4.14575	5.54125	5.34267	4.426	4.10625	4.82425	4.204	5.32167	5.7975	
245.1870372_MZ	C12H22O5	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxydecanedioic acid appears in the urine of children affected with peroxisomal disorders. Peroxisomal biogenesis disorders (PBDs) are characterized by generalized peroxisomal dysfunction due to defective assembly of the organelle and include the Zellweger, neonatal adrenoleukodystrophy and infantile Refsum phenotypes (PMID 10896310).	3-Hydroxydodecanedioate; 3-Hydroxydodecanedioic acid		None	None	None	4.5175	3.3465	5.30933	5.716	4.876	4.17	6.043	3.215	1.722	2.1155	5.13567	0.24	3.928	
245.1872182_MZ	C12H22O5	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxydecanedioic acid appears in the urine of children affected with peroxisomal disorders. Peroxisomal biogenesis disorders (PBDs) are characterized by generalized peroxisomal dysfunction due to defective assembly of the organelle and include the Zellweger, neonatal adrenoleukodystrophy and infantile Refsum phenotypes (PMID 10896310).	3-Hydroxydodecanedioate; 3-Hydroxydodecanedioic acid		None	None	None	6.011	4.15233	5.09625	5.05633	6.351	6.524	5.91333	5.44825	4.97167	6.18025	6.742	3.9015	5.441	5.82	6.31325	4.97667	5.67233	7.096	
246.0427344_MZ	C10H17NO6	Un	1.0	None	None	None	None	Putative assignment. Malonylcarnitine is a metabolite that accumulates with specific disruption of fatty-acid oxidation caused by impaired entry of long-chain acylcarnitine esters into the mitochondria and failure of the mitochondrial respiratory chain at complex 11 and malonyl-CoA decarboxylase (EC 4.1.1.9) deficiency (OMIM 248360). Malonylcarnitine has also been found to accumulate in some newborns with medium-chain acyl-CoA dehydrogenase (EC 1.3.99.3) deficiency (OMIM 201450). (PMID 11558490, 15303003, 12651823).	2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N; N; N-trimethyl-4-oxo-1-Butanaminium  inner salt; 3-Carboxy-2-[(carboxyacetyl)oxy]-N; N; N-trimethyl-1-Propanaminium  inner salt; Malonyl-L-carnitine                		None	None	None	5.28833	7.276	6.36	7.065	3.36233	4.628	5.00967	5.31775	5.82175	5.07667	3.829	6.52133	5.675	5.35575	7.185	1.95667	6.084	3.75775	
246.0894424_MZ	C10H17NO6	Un	1.0	None	None	None	None	Malonylcarnitine is a metabolite that accumulates with specific disruption of fatty-acid oxidation caused by impaired entry of long-chain acylcarnitine esters into the mitochondria and failure of the mitochondrial respiratory chain at complex 11 and malonyl-CoA decarboxylase (EC 4.1.1.9) deficiency (OMIM 248360). Malonylcarnitine has also been found to accumulate in some newborns with medium-chain acyl-CoA dehydrogenase (EC 1.3.99.3) deficiency (OMIM 201450). (PMID 11558490, 15303003, 12651823).	2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N; N; N-trimethyl-4-oxo-1-Butanaminium  inner salt; 3-Carboxy-2-[(carboxyacetyl)oxy]-N; N; N-trimethyl-1-Propanaminium  inner salt; Malonyl-L-carnitine                		None	None	None	4.53125	5.0395	4.59475	5.48067	4.2815	3.9955	4.12775	2.725	4.6445	4.108	4.52267	3.88475	4.05275	5.23133	3.727	4.8515	5.02467	
246.1051092_MZ	C10H17NO6	Un	1.0	None	None	None	None	Malonylcarnitine is a metabolite that accumulates with specific disruption of fatty-acid oxidation caused by impaired entry of long-chain acylcarnitine esters into the mitochondria and failure of the mitochondrial respiratory chain at complex 11 and malonyl-CoA decarboxylase (EC 4.1.1.9) deficiency (OMIM 248360). Malonylcarnitine has also been found to accumulate in some newborns with medium-chain acyl-CoA dehydrogenase (EC 1.3.99.3) deficiency (OMIM 201450). (PMID 11558490, 15303003, 12651823).	2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N; N; N-trimethyl-4-oxo-1-Butanaminium  inner salt; 3-Carboxy-2-[(carboxyacetyl)oxy]-N; N; N-trimethyl-1-Propanaminium  inner salt; Malonyl-L-carnitine                		None	None	None	6.39225	6.6365	5.87525	5.71767	6.5985	7.534	4.662	7.17275	5.278	6.468	6.42075	6.39525	7.684	4.43	5.54125	7.6285	6.43525	6.71325	
246.1254417_MZ	C10H17NO6	Un	1.0	None	None	None	None	Putative assignment. Malonylcarnitine is a metabolite that accumulates with specific disruption of fatty-acid oxidation caused by impaired entry of long-chain acylcarnitine esters into the mitochondria and failure of the mitochondrial respiratory chain at complex 11 and malonyl-CoA decarboxylase (EC 4.1.1.9) deficiency (OMIM 248360). Malonylcarnitine has also been found to accumulate in some newborns with medium-chain acyl-CoA dehydrogenase (EC 1.3.99.3) deficiency (OMIM 201450). (PMID 11558490, 15303003, 12651823).	2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N; N; N-trimethyl-4-oxo-1-Butanaminium  inner salt; 3-Carboxy-2-[(carboxyacetyl)oxy]-N; N; N-trimethyl-1-Propanaminium  inner salt; Malonyl-L-carnitine                		None	None	None	4.50433	5.3235	5.6915	5.59825	5.16667	4.88025	5.0835	4.38575	5.55467	5.10175	4.8805	6.14325	4.5585	4.64575	4.32525	4.16625	5.481	
246.1694203_MZ	C10H17NO6	Un	1.0	None	None	None	None	Putative assignment. Malonylcarnitine is a metabolite that accumulates with specific disruption of fatty-acid oxidation caused by impaired entry of long-chain acylcarnitine esters into the mitochondria and failure of the mitochondrial respiratory chain at complex 11 and malonyl-CoA decarboxylase (EC 4.1.1.9) deficiency (OMIM 248360). Malonylcarnitine has also been found to accumulate in some newborns with medium-chain acyl-CoA dehydrogenase (EC 1.3.99.3) deficiency (OMIM 201450). (PMID 11558490, 15303003, 12651823).	2-[(2-Carboxyacetyl)oxy]-4-hydroxy-N; N; N-trimethyl-4-oxo-1-Butanaminium  inner salt; 3-Carboxy-2-[(carboxyacetyl)oxy]-N; N; N-trimethyl-1-Propanaminium  inner salt; Malonyl-L-carnitine                		None	None	None	3.7845	4.94225	3.0645	3.034	0.839	0.008	5.77	0.237	0.025	5.0665	2.292	4.125	0.0	5.788	0.048	
247.0160217_MZ	C15H20O3_circa	Un	1.0	None	None	None	None	Provisional assignment. Gamma-CEHC is metabolites of Vitamin E. smokers has significantly higher excretion of urinary gamma-CEHC that's why they require more vitamin E compared to non-smokers.Cigarette smoking is associated with increased oxidative stress and increased risk of degenerative disease. As the major lipophilic antioxidant, requirements for vitamin E may be higher in smokers due to increased utilisation.(PMID:15493460).	gamma-CEHC                 		None	None	None	4.03767	0.265	3.32	2.1265	2.262	4.833	4.238	1.9205	0.25	2.12267	1.21367	4.27	0.388	5.075	3.158	1.592	3.185	
247.0871200_MZ	C15H20O3	Un	1.0	None	None	None	None	Putative assignment. Gamma-CEHC is metabolites of Vitamin E. smokers has significantly higher excretion of urinary gamma-CEHC that's why they require more vitamin E compared to non-smokers.Cigarette smoking is associated with increased oxidative stress and increased risk of degenerative disease. As the major lipophilic antioxidant, requirements for vitamin E may be higher in smokers due to increased utilisation.(PMID:15493460).	gamma-CEHC                 		None	None	None	5.9625	6.544	5.0345	4.845	6.69167	3.768	4.30225	5.84825	5.07867	4.84467	4.71975	5.3325	5.343	4.341	6.04067	5.34525	5.12825	5.16625	
247.1176013_MZ	C15H20O3	Un	1.0	None	None	None	None	Gamma-CEHC is metabolites of Vitamin E. smokers has significantly higher excretion of urinary gamma-CEHC that's why they require more vitamin E compared to non-smokers.Cigarette smoking is associated with increased oxidative stress and increased risk of degenerative disease. As the major lipophilic antioxidant, requirements for vitamin E may be higher in smokers due to increased utilisation.(PMID:15493460).	gamma-CEHC                 		None	None	None	9.4005	9.01025	8.853	9.2735	8.99275	9.98	8.044	8.3825	8.107	9.01175	8.515	9.36525	8.747	8.409	8.5205	9.621	9.0755	8.26775	
247.1187510_MZ	C15H20O3	Un	1.0	None	None	None	None	Gamma-CEHC is metabolites of Vitamin E. smokers has significantly higher excretion of urinary gamma-CEHC that's why they require more vitamin E compared to non-smokers.Cigarette smoking is associated with increased oxidative stress and increased risk of degenerative disease. As the major lipophilic antioxidant, requirements for vitamin E may be higher in smokers due to increased utilisation.(PMID:15493460).	gamma-CEHC                 		None	None	None	4.35625	3.21267	6.267	5.3215	2.864	6.758	7.903	6.697	5.22775	7.172	6.75767	4.954	4.88075	6.874	6.275	5.796	4.95533	9.25	
247.1199438_MZ	C15H20O3	Un	1.0	None	None	None	None	Gamma-CEHC is metabolites of Vitamin E. smokers has significantly higher excretion of urinary gamma-CEHC that's why they require more vitamin E compared to non-smokers.Cigarette smoking is associated with increased oxidative stress and increased risk of degenerative disease. As the major lipophilic antioxidant, requirements for vitamin E may be higher in smokers due to increased utilisation.(PMID:15493460).	gamma-CEHC                 		None	None	None	3.215	4.12	4.448	4.084	5.266	3.586	2.63267	4.28425	2.74433	2.5055	3.973	3.892	4.00967	2.5265	4.561	3.9445	3.385	3.87267	
247.1208202_MZ	C15H20O3	Un	1.0	None	None	None	None	Gamma-CEHC is metabolites of Vitamin E. smokers has significantly higher excretion of urinary gamma-CEHC that's why they require more vitamin E compared to non-smokers.Cigarette smoking is associated with increased oxidative stress and increased risk of degenerative disease. As the major lipophilic antioxidant, requirements for vitamin E may be higher in smokers due to increased utilisation.(PMID:15493460).	gamma-CEHC                 		None	None	None	5.3435	3.308	6.585	4.34733	2.378	4.747	5.43875	4.697	4.742	5.866	7.6125	4.08333	3.91267	6.857	7.5895	3.72775	2.2375	7.798	
247.1296240_MZ	C15H20O3	Un	1.0	None	None	None	None	Gamma-CEHC is metabolites of Vitamin E. smokers has significantly higher excretion of urinary gamma-CEHC that's why they require more vitamin E compared to non-smokers.Cigarette smoking is associated with increased oxidative stress and increased risk of degenerative disease. As the major lipophilic antioxidant, requirements for vitamin E may be higher in smokers due to increased utilisation.(PMID:15493460).	gamma-CEHC                 		None	None	None	8.05025	6.65275	8.691	8.38775	5.599	6.987	5.2935	7.35475	6.1165	6.94775	6.7515	7.94575	7.42025	7.186	7.86525	7.03125	8.426	7.1275	
247.1302051_MZ	C15H20O3	Un	1.0	None	None	None	None	Gamma-CEHC is metabolites of Vitamin E. smokers has significantly higher excretion of urinary gamma-CEHC that's why they require more vitamin E compared to non-smokers.Cigarette smoking is associated with increased oxidative stress and increased risk of degenerative disease. As the major lipophilic antioxidant, requirements for vitamin E may be higher in smokers due to increased utilisation.(PMID:15493460).	gamma-CEHC                 		None	None	None	5.034	4.307	4.09833	4.1155	5.46533	4.59925	4.48925	4.52133	4.9795	4.69433	4.478	4.52067	4.3745	4.846	2.61567	3.739	4.79367	
247.1526685_MZ	C15H20O3	Un	1.0	None	None	None	None	Gamma-CEHC is metabolites of Vitamin E. smokers has significantly higher excretion of urinary gamma-CEHC that's why they require more vitamin E compared to non-smokers.Cigarette smoking is associated with increased oxidative stress and increased risk of degenerative disease. As the major lipophilic antioxidant, requirements for vitamin E may be higher in smokers due to increased utilisation.(PMID:15493460).	gamma-CEHC                 		None	None	None	5.251	3.358	4.3345	2.678	2.368	2.592	3.863	2.9665	4.735	4.256	5.885	1.711	1.63867	5.8115	6.5355	1.73375	2.088	6.8065	
248.1149153_MZ	C8H14N2O5S_circa	Un	1.0	None	None	None	None	Provisional assignment. G-Glutamylcysteine is a product of enzyme glutamate-cysteine ligase [EC 6.3.2.2] and a substrate of enzyme glutathione synthase [EC 6.3.2.3] in glutamate metabolism pathway (KEGG).	(Des-Gly)-Glutathione; 3GC; 5-L-Glutamyl-L-cysteine; 5-L-Glutamylcysteine; g-Glutamylcysteine; g-L-Glutamyl-L-cysteine; gamma-Glu-cys; gamma-Glutamylcysteine; gamma-L-Glutamyl-L-cysteine; H-gamma-Glu-Cys-OH; H-Glu(Cys-OH)-OH; L-g-Glutamyl-L-cysteine; L-gamma-Glutamyl-L-cysteine; L-gamma-Glutamylcysteine; N-(1-Carboxy-2-mercaptoethyl)-L-Glutamine; N-L-gamma-Glutamyl-L-Cysteine; XN-L-g-glutamyl-Glutamine; XN-L-gamma-glutamyl-Glutamine   		None	None	None	6.77925	6.8995	5.98425	6.828	7.27675	6.221	5.29475	3.99867	5.9805	5.9175	6.1875	6.668	4.4215	5.37167	5.76067	2.393	3.478	6.3245	
249.0076736_MZ	C8H14N2O5S	Un	1.0	None	None	None	None	Putative assignment. G-Glutamylcysteine is a product of enzyme glutamate-cysteine ligase [EC 6.3.2.2] and a substrate of enzyme glutathione synthase [EC 6.3.2.3] in glutamate metabolism pathway (KEGG).	(Des-Gly)-Glutathione; 3GC; 5-L-Glutamyl-L-cysteine; 5-L-Glutamylcysteine; g-Glutamylcysteine; g-L-Glutamyl-L-cysteine; gamma-Glu-cys; gamma-Glutamylcysteine; gamma-L-Glutamyl-L-cysteine; H-gamma-Glu-Cys-OH; H-Glu(Cys-OH)-OH; L-g-Glutamyl-L-cysteine; L-gamma-Glutamyl-L-cysteine; L-gamma-Glutamylcysteine; N-(1-Carboxy-2-mercaptoethyl)-L-Glutamine; N-L-gamma-Glutamyl-L-Cysteine; XN-L-g-glutamyl-Glutamine; XN-L-gamma-glutamyl-Glutamine   		None	None	None	3.178	3.32567	4.426	4.2765	3.324	6.368	3.795	3.79733	2.323	4.25433	4.952	3.516	5.374	
249.0602228_MZ	C8H14N2O5S	Un	1.0	None	None	None	None	G-Glutamylcysteine is a product of enzyme glutamate-cysteine ligase [EC 6.3.2.2] and a substrate of enzyme glutathione synthase [EC 6.3.2.3] in glutamate metabolism pathway (KEGG).	(Des-Gly)-Glutathione; 3GC; 5-L-Glutamyl-L-cysteine; 5-L-Glutamylcysteine; g-Glutamylcysteine; g-L-Glutamyl-L-cysteine; gamma-Glu-cys; gamma-Glutamylcysteine; gamma-L-Glutamyl-L-cysteine; H-gamma-Glu-Cys-OH; H-Glu(Cys-OH)-OH; L-g-Glutamyl-L-cysteine; L-gamma-Glutamyl-L-cysteine; L-gamma-Glutamylcysteine; N-(1-Carboxy-2-mercaptoethyl)-L-Glutamine; N-L-gamma-Glutamyl-L-Cysteine; XN-L-g-glutamyl-Glutamine; XN-L-gamma-glutamyl-Glutamine   		None	None	None	5.0625	3.94233	3.0885	2.664	3.913	4.858	3.62633	3.88675	3.53367	2.764	6.7055	3.491	3.48267	3.73233	6.7865	2.1585	4.485	4.91833	
249.0792680_MZ	C8H14N2O5S	Un	1.0	None	None	None	None	G-Glutamylcysteine is a product of enzyme glutamate-cysteine ligase [EC 6.3.2.2] and a substrate of enzyme glutathione synthase [EC 6.3.2.3] in glutamate metabolism pathway (KEGG).	(Des-Gly)-Glutathione; 3GC; 5-L-Glutamyl-L-cysteine; 5-L-Glutamylcysteine; g-Glutamylcysteine; g-L-Glutamyl-L-cysteine; gamma-Glu-cys; gamma-Glutamylcysteine; gamma-L-Glutamyl-L-cysteine; H-gamma-Glu-Cys-OH; H-Glu(Cys-OH)-OH; L-g-Glutamyl-L-cysteine; L-gamma-Glutamyl-L-cysteine; L-gamma-Glutamylcysteine; N-(1-Carboxy-2-mercaptoethyl)-L-Glutamine; N-L-gamma-Glutamyl-L-Cysteine; XN-L-g-glutamyl-Glutamine; XN-L-gamma-glutamyl-Glutamine   		None	None	None	6.8155	6.20833	8.00333	7.887	5.1985	4.821	5.98675	6.5385	5.69525	5.7755	5.1755	4.36775	6.3115	5.35975	5.3625	5.0625	5.63433	5.08533	
249.1059309_MZ	C14H18O4	Un	1.0	None	None	None	None	Ubiquinone-1 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-1 has just 1 isoprene unit. Normally in humans it has 10. Ubiquinone-1 is an intermediate in the synthesis of Ubiquionone 10, which is also called Coenzyme Q (CoQ). CoQ is found in the membranes of endoplasmic reticulum, peroxisomes, lysosomes, vesicles and notably the inner membrane of the mitochondrion where it is an important part of the electron transport chain; there it passes reducing equivalents to acceptors such as Coenzyme Q : cytochrome c - oxidoreductase. CoQ is also essential in the formation of the apoptosome along with other adapter proteins. The loss of trophic factors activates pro-apoptotic enzymes, causing the breakdown of mitochondria. Because of its ability to transfer electrons and therefore act as an antioxidant, Coenzyme Q has become a valued dietary supplement. CoQ10 has been widely used for the treatment of heart disease (especially heart failure), gum diseases, and also breast cancer. The benzoquinone portion of Coenzyme Q10 is synthesized from amino acids, while the isoprene sidechain is synthesized from acetyl CoA through the mevalonate pathway. The mevalonate pathway is used for the first steps of cholesterol biosynthesis.	Coenzyme Q1; CoQ1; Ubiqui Q1; Ubiqui-Q1; Ubiquio 1               		None	None	None	4.74767	6.044	5.61575	5.80275	4.55733	4.787	2.8135	5.9975	4.29567	4.85033	5.56367	5.64075	4.45425	5.27067	5.734	4.635	6.3065	4.9475	
249.1102016_MZ	C14H18O4	Un	1.0	None	None	None	None	Ubiquinone-1 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-1 has just 1 isoprene unit. Normally in humans it has 10. Ubiquinone-1 is an intermediate in the synthesis of Ubiquionone 10, which is also called Coenzyme Q (CoQ). CoQ is found in the membranes of endoplasmic reticulum, peroxisomes, lysosomes, vesicles and notably the inner membrane of the mitochondrion where it is an important part of the electron transport chain; there it passes reducing equivalents to acceptors such as Coenzyme Q : cytochrome c - oxidoreductase. CoQ is also essential in the formation of the apoptosome along with other adapter proteins. The loss of trophic factors activates pro-apoptotic enzymes, causing the breakdown of mitochondria. Because of its ability to transfer electrons and therefore act as an antioxidant, Coenzyme Q has become a valued dietary supplement. CoQ10 has been widely used for the treatment of heart disease (especially heart failure), gum diseases, and also breast cancer. The benzoquinone portion of Coenzyme Q10 is synthesized from amino acids, while the isoprene sidechain is synthesized from acetyl CoA through the mevalonate pathway. The mevalonate pathway is used for the first steps of cholesterol biosynthesis.	Coenzyme Q1; CoQ1; Ubiqui Q1; Ubiqui-Q1; Ubiquio 1               		None	None	None	8.4285	7.63575	9.66675	8.3945	7.31275	7.786	9.037	8.574	7.91825	7.441	8.2235	7.80125	7.5315	8.09275	9.03475	6.912	6.687	8.33925	
249.1335223_MZ	C14H18O4	Un	1.0	None	None	None	None	Ubiquinone-1 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-1 has just 1 isoprene unit. Normally in humans it has 10. Ubiquinone-1 is an intermediate in the synthesis of Ubiquionone 10, which is also called Coenzyme Q (CoQ). CoQ is found in the membranes of endoplasmic reticulum, peroxisomes, lysosomes, vesicles and notably the inner membrane of the mitochondrion where it is an important part of the electron transport chain; there it passes reducing equivalents to acceptors such as Coenzyme Q : cytochrome c - oxidoreductase. CoQ is also essential in the formation of the apoptosome along with other adapter proteins. The loss of trophic factors activates pro-apoptotic enzymes, causing the breakdown of mitochondria. Because of its ability to transfer electrons and therefore act as an antioxidant, Coenzyme Q has become a valued dietary supplement. CoQ10 has been widely used for the treatment of heart disease (especially heart failure), gum diseases, and also breast cancer. The benzoquinone portion of Coenzyme Q10 is synthesized from amino acids, while the isoprene sidechain is synthesized from acetyl CoA through the mevalonate pathway. The mevalonate pathway is used for the first steps of cholesterol biosynthesis.	Coenzyme Q1; CoQ1; Ubiqui Q1; Ubiqui-Q1; Ubiquio 1               		None	None	None	6.465	5.1085	6.404	6.0865	5.714	5.544	7.09975	6.5855	5.21033	5.9765	6.8485	6.1985	4.99775	6.05875	6.42975	6.13275	5.685	5.314	
249.1808693_MZ	C14H18O4	Un	1.0	None	None	None	None	Putative assignment. Ubiquinone-1 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-1 has just 1 isoprene unit. Normally in humans it has 10. Ubiquinone-1 is an intermediate in the synthesis of Ubiquionone 10, which is also called Coenzyme Q (CoQ). CoQ is found in the membranes of endoplasmic reticulum, peroxisomes, lysosomes, vesicles and notably the inner membrane of the mitochondrion where it is an important part of the electron transport chain; there it passes reducing equivalents to acceptors such as Coenzyme Q : cytochrome c - oxidoreductase. CoQ is also essential in the formation of the apoptosome along with other adapter proteins. The loss of trophic factors activates pro-apoptotic enzymes, causing the breakdown of mitochondria. Because of its ability to transfer electrons and therefore act as an antioxidant, Coenzyme Q has become a valued dietary supplement. CoQ10 has been widely used for the treatment of heart disease (especially heart failure), gum diseases, and also breast cancer. The benzoquinone portion of Coenzyme Q10 is synthesized from amino acids, while the isoprene sidechain is synthesized from acetyl CoA through the mevalonate pathway. The mevalonate pathway is used for the first steps of cholesterol biosynthesis.	Coenzyme Q1; CoQ1; Ubiqui Q1; Ubiqui-Q1; Ubiquio 1               		None	None	None	6.75725	5.9815	6.459	6.8355	5.60125	6.945	6.1815	6.66775	5.99825	5.815	7.2145	6.33475	5.635	6.15675	6.24025	6.52375	6.48367	6.3855	
250.0411039_MZ	C10H13N5O3	Un	1.0	None	None	None	None	Putative assignment. Deoxyadenosine or 5'-Deoxyadenosine	1-(6-Amino-9H-purin-9-yl)-1; 2-dideoxy-b-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1; 2-dideoxy-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1; 2-dideoxy-beta-delta-Ribofuranose; 2'-Deoxyadenosine; 2-Deoxyadenosine; 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-9H-Purin-6-amine; 9-(2-Deoxy-b-D-erythro-pentofuranosyl)adenine; 9-(2-Deoxy-b-D-ribofuranosyl)-9H-Purin-6-amine; 9-(2-Deoxy-beta-D-erythro-pentofuranosyl)-9H-Purin-6-amine; 9-(2-Deoxy-beta-D-erythro-pentofuranosyl)adenine; 9-(2-Deoxy-beta-D-ribofuranosyl)-9H-Purin-6-amine; 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-9H-Purin-6-amine; 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)adenine; 9-(2-Deoxy-beta-delta-ribofuranosyl)-9H-Purin-6-amine; Adenine deoxyribonucleoside; Adenine deoxyribose; Adenine-9 2-deoxy-b-D-erythro-Pentofuranoside; Adenine-9 2-deoxy-beta-D-erythro-Pentofuranoside; Adenine-9 2-deoxy-beta-delta-erythro-Pentofuranoside; Adenyldeoxyriboside; DA; Deoxyadenosine; Desoxyadenosine      		None	None	None	4.2445	2.681	5.932	5.558	2.64425	4.908	4.434	4.84967	4.953	4.152	4.396	5.71767	3.951	4.318	4.6135	4.905	5.13575	3.83275	
250.1065748_MZ	C10H17NO5	Un	1.0	None	None	None	None	Isovalerylglutamic acid or Suberylglycine	Isovalerylglutamate; Isovalerylglutamic acid; N-Isovaleryl-DL-glutamate; N-Isovaleryl-DL-glutamic acid		None	None	None	5.05075	6.23075	3.08525	2.83767	6.31033	8.215	1.9595	4.81875	4.8215	4.834	2.243	6.5895	6.83867	2.12333	4.316	5.62525	5.6875	3.63433	
250.1438582_MZ	C11H21NO4	Un	1.0	None	None	None	None	Isobutyryl-L-carnitine or Butyrylcarnitine	Isobutyryl-L-(-)-carnitine; Isobutyryl-L-carnitine; L-Isobutyric acid ester with (3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt                		None	None	None	7.4495	7.23325	7.089	7.07725	6.8925	7.592	6.971	6.8345	6.53025	7.08375	6.96225	7.10175	6.41675	6.74375	7.26625	7.3325	7.06175	6.66975	
250.1451809_MZ	C11H21NO4	Un	1.0	None	None	None	None	Isobutyryl-L-carnitine or Butyrylcarnitine	Isobutyryl-L-(-)-carnitine; Isobutyryl-L-carnitine; L-Isobutyric acid ester with (3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt                		None	None	None	4.3055	3.77225	3.796	3.37125	4.05525	5.49	2.87867	4.80975	3.83675	3.82525	3.9595	5.187	3.4775	4.24725	4.26275	5.47075	3.743	4.38225	
251.0025643_MZ	C16H28O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	4.465	4.5	4.079	3.13767	2.00167	6.0105	6.9035	4.954	5.0135	6.23	4.2505	3.9715	5.03	6.806	4.133	1.8385	6.111	
251.0249237_MZ	C16H28O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	3.167	2.386	4.8315	6.038	0.345	6.48	3.158	5.421	4.3645	1.85575	2.736	3.4205	4.82025	2.576	8.015	6.81133	3.316	
251.0251864_MZ	C16H28O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	8.2435	7.65625	8.944	7.5555	4.75775	9.994	7.24475	7.077	7.1595	6.924	6.7545	7.707	6.02725	7.744	7.19425	6.59775	8.19733	8.0	
251.0598923_MZ	C16H28O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	4.60233	5.602	1.915	3.851	8.31	4.61825	5.626	4.6495	4.844	3.501	2.417	5.3345	5.383	2.59	5.7145	
251.0667047_MZ	C16H28O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	7.87575	7.592	8.59475	7.9405	7.21925	7.948	7.38325	7.04025	7.025	7.57725	7.384	8.7325	7.4115	6.57	7.40425	7.29225	8.56525	7.5255	
251.0784716_MZ	C16H28O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	5.6895	6.319	10.6783	8.54275	7.08225	8.415	5.83575	9.233	6.678	8.69025	6.611	7.74975	6.85125	6.4015	9.3365	6.93933	8.83175	9.23925	
251.1022826_MZ	C16H28O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	5.68125	5.7735	5.9165	6.11075	4.29225	6.541	7.552	5.7745	4.91275	5.78025	6.96967	6.9755	5.65067	7.622	5.7955	3.662	5.56967	6.0475	
251.1038375_MZ	C16H28O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	5.51675	5.723	5.28	5.874	6.27225	6.522	5.467	6.27725	5.902	5.654	5.667	6.7445	5.85575	5.2855	6.147	6.23075	4.49833	4.6375	
251.1254425_MZ	C16H28O2	Un	1.0	None	None	None	None	Putative assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	6.591	6.2975	6.28925	6.728	5.73075	7.392	6.8515	7.5615	6.18525	6.62533	6.95475	6.995	5.631	6.988	6.93275	4.99375	5.9585	6.6	
251.1263645_MZ	C16H28O2	Un	1.0	None	None	None	None	Putative assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	5.93225	5.7145	7.03567	6.70133	4.11375	5.642	6.8845	6.184	5.4575	8.383	5.4415	6.76025	7.26775	7.8155	7.09	5.32067	4.88733	5.58725	
251.1268890_MZ	C16H28O2	Un	1.0	None	None	None	None	Putative assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	4.255	2.665	6.32	4.16333	4.325	5.26067	4.64733	3.8015	5.8945	2.46575	4.753	5.40267	4.99875	6.324	3.6025	2.875	2.893	
251.1293293_MZ	C16H28O2	Un	1.0	None	None	None	None	Putative assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	5.76525	5.257	2.93	5.3485	5.30375	2.992	4.048	2.44267	2.183	3.808	6.365	3.3465	5.754	6.271	6.554	6.01433	5.62275	
251.1306539_MZ	C16H28O2	Un	1.0	None	None	None	None	Putative assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	7.39875	6.75725	7.9075	7.168	7.35125	7.235	8.16125	7.45575	7.4675	6.562	8.00175	7.5645	6.54675	7.74375	7.2865	7.6025	7.55425	7.908	
251.1307674_MZ	C16H28O2	Un	1.0	None	None	None	None	Putative assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	7.594	6.8925	7.0405	7.56875	6.804	7.312	7.33875	7.128	6.51725	6.665	7.3605	7.4215	5.84825	6.9305	7.49575	7.3425	6.3325	7.288	
251.1551537_MZ	C16H28O2	Un	1.0	None	None	None	None	Putative assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	6.58925	6.7565	7.33225	7.10075	6.66525	7.004	5.905	6.63	6.04725	6.6855	7.051	6.3875	6.433	6.83825	6.74	7.7635	7.144	6.26225	
251.1602516_MZ	C16H28O2	Un	1.0	None	None	None	None	Putative assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	6.9995	6.9655	6.8865	6.513	4.66325	6.155	5.297	5.7475	6.3	6.369	6.42267	5.21533	5.04025	5.95375	5.64167	3.72333	5.591	5.32325	
251.1637725_MZ	C16H28O2	Un	1.0	None	None	None	None	Putative assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	7.075	8.1305	7.781	5.80167	5.16167	5.083	5.294	6.553	4.098	5.161	5.243	5.892	3.53467	3.6605	6.5115	3.9625	3.762	6.592	
251.1735512_MZ	C16H28O2	Un	1.0	None	None	None	None	Putative assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	8.07775	7.5555	6.26775	6.5905	7.79425	7.792	7.54825	7.51925	8.22625	6.87075	7.36325	7.7445	6.43175	6.68625	6.17275	8.8345	8.474	7.80625	
251.1763922_MZ	C16H28O2	Un	1.0	None	None	None	None	7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	1.124	2.08033	0.618	2.871	1.129	0.8025	4.457	2.778	1.938	0.291	0.454333	0.530667	0.987	4.517	1.747	
252.0565823_MZ	C12H15NO5	Un	1.0	None	None	None	None	Putative assignment. N-acetylvanilalanine is a catecholamine metabolite. Its accumulation is indicative of aromatic L-amino acid decarboxylase deficiency (PMID: 16288991).	N-Acetyl-vanilalanine                 		None	None	None	4.02033	2.9745	2.65	2.6965	4.61667	9.518	2.412	5.63825	1.961	2.959	2.26567	2.83567	4.65567	1.8795	3.24833	3.2995	3.582	3.04	
252.1585742_MZ	C12H15NO5	Un	1.0	None	None	None	None	Putative assignment. N-acetylvanilalanine is a catecholamine metabolite. Its accumulation is indicative of aromatic L-amino acid decarboxylase deficiency (PMID: 16288991).	N-Acetyl-vanilalanine                 		None	None	None	4.648	3.6965	5.6445	5.03867	4.85533	5.019	6.3565	4.798	4.304	6.0065	4.587	4.30833	3.354	4.873	5.492	3.35	4.308	5.0835	
252.9674576_MZ	C15H10O4_or_C7H14N2O6S_circa	Un	1.0	None	None	None	None	Provisional assignment. Daidzein or 5-L-Glutamyl-taurine	5-Glutamyl-taurine                 		None	None	None	6.0105	6.6355	5.406	5.5925	6.7285	5.647	5.96225	5.828	5.81767	6.0685	6.15975	6.49275	6.63267	6.92775	5.79533	5.3465	4.46625	6.92975	
253.0128282_MZ	C15H10O4_or_C7H14N2O6S	Un	1.0	None	None	None	None	Putative assignment. Daidzein or 5-L-Glutamyl-taurine	5-Glutamyl-taurine                 		None	None	None	5.59433	4.96675	5.0905	3.6055	6.59925	6.197	4.71925	5.9135	5.71525	3.69725	3.027	7.08725	3.48525	6.56425	3.66275	4.80975	5.29325	4.88975	
253.0508634_MZ	C15H10O4_or_C7H14N2O6S	Un	1.0	None	None	None	None	Daidzein or 5-L-Glutamyl-taurine	5-Glutamyl-taurine                 		None	None	None	6.811	3.0745	7.09675	6.6145	3.195	4.252	6.8235	2.706	3.884	3.7825	2.984	1.954	7.379	4.546	3.087	
253.0698498_MZ	C15H10O4_or_C7H14N2O6S	Un	1.0	None	None	None	None	Daidzein or 5-L-Glutamyl-taurine	5-Glutamyl-taurine                 		None	None	None	2.7195	2.659	3.225	2.91633	4.454	4.237	3.76467	5.50867	1.923	5.1195	5.53433	3.622	4.032	
253.0778268_MZ	C15H10O4_or_C7H14N2O6S	Un	1.0	None	None	None	None	Putative assignment. Daidzein or 5-L-Glutamyl-taurine	5-Glutamyl-taurine                 		None	None	None	3.3935	4.51967	1.327	3.108	4.86225	3.909	3.963	3.621	3.75033	2.365	2.3395	2.933	4.06	3.3595	
253.0863610_MZ	C15H10O4_or_C7H14N2O6S	Un	1.0	None	None	None	None	Putative assignment. Daidzein or 5-L-Glutamyl-taurine	5-Glutamyl-taurine                 		None	None	None	7.97275	8.4995	8.44275	8.2785	8.488	9.105	7.37775	8.57325	7.68775	7.89725	7.713	8.8625	8.63325	8.09075	8.38425	7.94375	7.9485	8.9755	
253.0896939_MZ	C11H18N4O3	Un	1.0	None	None	None	None	Putative assignment. Homoanserine (N-(4-Aminobutyryl)-L-histidine) is a dipeptide identified in the brain and muscles of mammals. (PMID 3780724, 6078589) It has been found that homoanserine is not merely deposited in skeletal muscles but that is actively synthesized by muscle cells in culture. (PMID 8307008).	L-N-(4-Aminobutyryl)-3-methyl-Histidine; N-(4-Amino-1-oxobutyl)-3-methyl-L-Histidine; N-(4-Aminobutyryl)-1-methyl-Imidazole-5-alanine                		None	None	None	5.37075	6.22533	4.87525	7.3155	6.9995	7.515	5.72025	5.88625	5.043	7.6455	4.2485	3.76375	2.137	6.5725	4.15525	3.1555	4.63825	5.41425	
253.1091135_MZ	C11H18N4O3	Un	1.0	None	None	None	None	Homoanserine (N-(4-Aminobutyryl)-L-histidine) is a dipeptide identified in the brain and muscles of mammals. (PMID 3780724, 6078589) It has been found that homoanserine is not merely deposited in skeletal muscles but that is actively synthesized by muscle cells in culture. (PMID 8307008).	L-N-(4-Aminobutyryl)-3-methyl-Histidine; N-(4-Amino-1-oxobutyl)-3-methyl-L-Histidine; N-(4-Aminobutyryl)-1-methyl-Imidazole-5-alanine                		None	None	None	6.387	5.585	5.51225	5.56133	5.09025	5.538	5.87375	5.41625	5.69733	5.31567	5.79025	5.493	4.7985	5.04325	4.38775	4.196	3.73133	5.91575	
253.1308928_MZ	C11H18N4O3	Un	1.0	None	None	None	None	Homoanserine (N-(4-Aminobutyryl)-L-histidine) is a dipeptide identified in the brain and muscles of mammals. (PMID 3780724, 6078589) It has been found that homoanserine is not merely deposited in skeletal muscles but that is actively synthesized by muscle cells in culture. (PMID 8307008).	L-N-(4-Aminobutyryl)-3-methyl-Histidine; N-(4-Amino-1-oxobutyl)-3-methyl-L-Histidine; N-(4-Aminobutyryl)-1-methyl-Imidazole-5-alanine                		None	None	None	3.159	6.141	2.232	4.2915	7.3255	5.254	5.278	3.107	4.766	5.231	
253.1408466_MZ	C11H18N4O3	Un	1.0	None	None	None	None	Homoanserine (N-(4-Aminobutyryl)-L-histidine) is a dipeptide identified in the brain and muscles of mammals. (PMID 3780724, 6078589) It has been found that homoanserine is not merely deposited in skeletal muscles but that is actively synthesized by muscle cells in culture. (PMID 8307008).	L-N-(4-Aminobutyryl)-3-methyl-Histidine; N-(4-Amino-1-oxobutyl)-3-methyl-L-Histidine; N-(4-Aminobutyryl)-1-methyl-Imidazole-5-alanine                		None	None	None	8.38325	8.79325	7.66	9.08	8.11775	9.02	7.93	8.4145	8.28775	7.62325	8.73775	7.32975	7.46575	7.17325	7.739	7.39	7.2155	8.5965	
253.1434186_MZ	C11H18N4O3	Un	1.0	None	None	None	None	Homoanserine (N-(4-Aminobutyryl)-L-histidine) is a dipeptide identified in the brain and muscles of mammals. (PMID 3780724, 6078589) It has been found that homoanserine is not merely deposited in skeletal muscles but that is actively synthesized by muscle cells in culture. (PMID 8307008).	L-N-(4-Aminobutyryl)-3-methyl-Histidine; N-(4-Amino-1-oxobutyl)-3-methyl-L-Histidine; N-(4-Aminobutyryl)-1-methyl-Imidazole-5-alanine                		None	None	None	8.83675	8.19075	8.05025	8.326	7.97925	8.874	8.7465	8.094	8.1285	7.95275	8.504	8.19925	7.52475	7.687	8.24075	8.4565	8.0695	8.7935	
253.1434563_MZ	C11H18N4O3	Un	1.0	None	None	None	None	Homoanserine (N-(4-Aminobutyryl)-L-histidine) is a dipeptide identified in the brain and muscles of mammals. (PMID 3780724, 6078589) It has been found that homoanserine is not merely deposited in skeletal muscles but that is actively synthesized by muscle cells in culture. (PMID 8307008).	L-N-(4-Aminobutyryl)-3-methyl-Histidine; N-(4-Amino-1-oxobutyl)-3-methyl-L-Histidine; N-(4-Aminobutyryl)-1-methyl-Imidazole-5-alanine                		None	None	None	9.03375	8.55725	8.3845	9.043	8.215	9.017	8.3025	8.988	8.23925	7.91125	8.88325	8.36175	7.35875	7.568	8.909	8.45225	7.6365	8.52175	
253.1710389_MZ	C11H18N4O3	Un	1.0	None	None	None	None	Putative assignment. Homoanserine (N-(4-Aminobutyryl)-L-histidine) is a dipeptide identified in the brain and muscles of mammals. (PMID 3780724, 6078589) It has been found that homoanserine is not merely deposited in skeletal muscles but that is actively synthesized by muscle cells in culture. (PMID 8307008).	L-N-(4-Aminobutyryl)-3-methyl-Histidine; N-(4-Amino-1-oxobutyl)-3-methyl-L-Histidine; N-(4-Aminobutyryl)-1-methyl-Imidazole-5-alanine                		None	None	None	8.2245	7.504	8.0315	7.89775	7.39375	8.357	7.6045	7.34525	7.2825	7.60925	7.416	7.614	7.34225	7.324	7.67575	8.139	7.78	7.4585	
253.1759320_MZ	C16H30O2	Un	1.0	None	None	None	None	Putative assignment. Hypogeic acid or Palmitoleic acid or Trans-Hexa-dec-2-enoic acid or Palmitelaidic acid	(Z)-9-Hexadecenoate; (Z)-9-Hexadecenoic acid; (Z)-Hexadec-9-enoate; (Z)-Hexadec-9-enoic acid; 9-cis-Hexadecenoate; 9-cis-Hexadecenoic acid; 9-Hexadecenoate; 9-Hexadecenoic acid; cis-9-Hexadecenoate; cis-9-Hexadecenoic acid; cis-9-Palmitoleic acid; cis-delta-9-Hexadecenoate; cis-delta-9-Hexadecenoic acid; cis-Palmitoleate; cis-Palmitoleic acid; Hexadecenoate; Hexadecenoic acid; Oleopalmitate; Oleopalmitic acid; Palmitoleate; Palmitoleic acid; Zoomerate; Zoomeric acid      		None	None	None	4.44933	4.56275	4.6375	4.80033	4.4625	5.738	5.46825	5.809	5.533	4.375	6.227	4.8085	3.214	6.72875	6.14825	5.98075	5.75525	6.58675	
253.1911142_MZ	C16H30O2	Un	1.0	None	None	None	None	Putative assignment. Hypogeic acid or Palmitoleic acid or Trans-Hexa-dec-2-enoic acid or Palmitelaidic acid	(Z)-9-Hexadecenoate; (Z)-9-Hexadecenoic acid; (Z)-Hexadec-9-enoate; (Z)-Hexadec-9-enoic acid; 9-cis-Hexadecenoate; 9-cis-Hexadecenoic acid; 9-Hexadecenoate; 9-Hexadecenoic acid; cis-9-Hexadecenoate; cis-9-Hexadecenoic acid; cis-9-Palmitoleic acid; cis-delta-9-Hexadecenoate; cis-delta-9-Hexadecenoic acid; cis-Palmitoleate; cis-Palmitoleic acid; Hexadecenoate; Hexadecenoic acid; Oleopalmitate; Oleopalmitic acid; Palmitoleate; Palmitoleic acid; Zoomerate; Zoomeric acid      		None	None	None	1.95175	4.7505	3.18267	3.61	4.51133	4.18	2.01975	3.41725	2.96025	2.21533	4.18375	2.94025	3.13	4.3615	3.44975	3.68725	5.36925	3.60225	
253.1950809_MZ	C16H30O2	Un	1.0	None	None	None	None	Hypogeic acid or Palmitoleic acid or Trans-Hexa-dec-2-enoic acid or Palmitelaidic acid	(Z)-9-Hexadecenoate; (Z)-9-Hexadecenoic acid; (Z)-Hexadec-9-enoate; (Z)-Hexadec-9-enoic acid; 9-cis-Hexadecenoate; 9-cis-Hexadecenoic acid; 9-Hexadecenoate; 9-Hexadecenoic acid; cis-9-Hexadecenoate; cis-9-Hexadecenoic acid; cis-9-Palmitoleic acid; cis-delta-9-Hexadecenoate; cis-delta-9-Hexadecenoic acid; cis-Palmitoleate; cis-Palmitoleic acid; Hexadecenoate; Hexadecenoic acid; Oleopalmitate; Oleopalmitic acid; Palmitoleate; Palmitoleic acid; Zoomerate; Zoomeric acid      		None	None	None	2.5395	3.96225	3.07725	4.2975	2.99675	3.874	4.11825	3.98325	2.83167	4.93075	4.09925	3.0235	4.889	4.22	4.46075	5.60625	4.12125	
253.2172371_MZ	C16H30O2	Un	1.0	None	None	None	None	Hypogeic acid or Palmitoleic acid or Trans-Hexa-dec-2-enoic acid or Palmitelaidic acid	(Z)-9-Hexadecenoate; (Z)-9-Hexadecenoic acid; (Z)-Hexadec-9-enoate; (Z)-Hexadec-9-enoic acid; 9-cis-Hexadecenoate; 9-cis-Hexadecenoic acid; 9-Hexadecenoate; 9-Hexadecenoic acid; cis-9-Hexadecenoate; cis-9-Hexadecenoic acid; cis-9-Palmitoleic acid; cis-delta-9-Hexadecenoate; cis-delta-9-Hexadecenoic acid; cis-Palmitoleate; cis-Palmitoleic acid; Hexadecenoate; Hexadecenoic acid; Oleopalmitate; Oleopalmitic acid; Palmitoleate; Palmitoleic acid; Zoomerate; Zoomeric acid      		None	None	None	6.21	5.251	5.43267	6.30175	4.54175	3.74725	4.729	6.717	6.13433	5.189	6.301	3.77	4.0585	3.44225	5.52433	4.16525	8.656	
254.0255784_MZ	C16H30O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Hypogeic acid or Palmitoleic acid or Trans-Hexa-dec-2-enoic acid or Palmitelaidic acid	(Z)-9-Hexadecenoate; (Z)-9-Hexadecenoic acid; (Z)-Hexadec-9-enoate; (Z)-Hexadec-9-enoic acid; 9-cis-Hexadecenoate; 9-cis-Hexadecenoic acid; 9-Hexadecenoate; 9-Hexadecenoic acid; cis-9-Hexadecenoate; cis-9-Hexadecenoic acid; cis-9-Palmitoleic acid; cis-delta-9-Hexadecenoate; cis-delta-9-Hexadecenoic acid; cis-Palmitoleate; cis-Palmitoleic acid; Hexadecenoate; Hexadecenoic acid; Oleopalmitate; Oleopalmitic acid; Palmitoleate; Palmitoleic acid; Zoomerate; Zoomeric acid      		None	None	None	5.17275	4.42133	4.337	2.67	4.791	4.68	1.082	0.924333	4.373	2.808	4.04967	4.5075	3.597	4.42875	3.7335	5.49075	5.9445	3.357	
254.0673508_MZ	C16H30O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Hypogeic acid or Palmitoleic acid or Trans-Hexa-dec-2-enoic acid or Palmitelaidic acid	(Z)-9-Hexadecenoate; (Z)-9-Hexadecenoic acid; (Z)-Hexadec-9-enoate; (Z)-Hexadec-9-enoic acid; 9-cis-Hexadecenoate; 9-cis-Hexadecenoic acid; 9-Hexadecenoate; 9-Hexadecenoic acid; cis-9-Hexadecenoate; cis-9-Hexadecenoic acid; cis-9-Palmitoleic acid; cis-delta-9-Hexadecenoate; cis-delta-9-Hexadecenoic acid; cis-Palmitoleate; cis-Palmitoleic acid; Hexadecenoate; Hexadecenoic acid; Oleopalmitate; Oleopalmitic acid; Palmitoleate; Palmitoleic acid; Zoomerate; Zoomeric acid      		None	None	None	4.02967	4.46	3.556	2.432	4.884	4.594	3.04533	4.7865	2.74367	2.234	2.602	5.448	4.07733	5.205	3.593	3.702	
254.0704564_MZ	C16H30O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Hypogeic acid or Palmitoleic acid or Trans-Hexa-dec-2-enoic acid or Palmitelaidic acid	(Z)-9-Hexadecenoate; (Z)-9-Hexadecenoic acid; (Z)-Hexadec-9-enoate; (Z)-Hexadec-9-enoic acid; 9-cis-Hexadecenoate; 9-cis-Hexadecenoic acid; 9-Hexadecenoate; 9-Hexadecenoic acid; cis-9-Hexadecenoate; cis-9-Hexadecenoic acid; cis-9-Palmitoleic acid; cis-delta-9-Hexadecenoate; cis-delta-9-Hexadecenoic acid; cis-Palmitoleate; cis-Palmitoleic acid; Hexadecenoate; Hexadecenoic acid; Oleopalmitate; Oleopalmitic acid; Palmitoleate; Palmitoleic acid; Zoomerate; Zoomeric acid      		None	None	None	5.48675	6.80025	5.236	5.1935	6.7735	6.278	5.40525	6.31975	7.335	6.046	6.87725	6.87325	7.16275	5.824	5.7985	7.3205	6.53775	7.24175	
254.0937140_MZ	C16H30O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Hypogeic acid or Palmitoleic acid or Trans-Hexa-dec-2-enoic acid or Palmitelaidic acid	(Z)-9-Hexadecenoate; (Z)-9-Hexadecenoic acid; (Z)-Hexadec-9-enoate; (Z)-Hexadec-9-enoic acid; 9-cis-Hexadecenoate; 9-cis-Hexadecenoic acid; 9-Hexadecenoate; 9-Hexadecenoic acid; cis-9-Hexadecenoate; cis-9-Hexadecenoic acid; cis-9-Palmitoleic acid; cis-delta-9-Hexadecenoate; cis-delta-9-Hexadecenoic acid; cis-Palmitoleate; cis-Palmitoleic acid; Hexadecenoate; Hexadecenoic acid; Oleopalmitate; Oleopalmitic acid; Palmitoleate; Palmitoleic acid; Zoomerate; Zoomeric acid      		None	None	None	6.3185	5.54933	5.41567	5.092	6.361	7.623	5.44675	6.523	5.734	5.094	6.1375	6.982	5.8495	5.46167	4.2505	5.397	6.44167	4.15367	
254.1047710_MZ	C16H30O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Hypogeic acid or Palmitoleic acid or Trans-Hexa-dec-2-enoic acid or Palmitelaidic acid	(Z)-9-Hexadecenoate; (Z)-9-Hexadecenoic acid; (Z)-Hexadec-9-enoate; (Z)-Hexadec-9-enoic acid; 9-cis-Hexadecenoate; 9-cis-Hexadecenoic acid; 9-Hexadecenoate; 9-Hexadecenoic acid; cis-9-Hexadecenoate; cis-9-Hexadecenoic acid; cis-9-Palmitoleic acid; cis-delta-9-Hexadecenoate; cis-delta-9-Hexadecenoic acid; cis-Palmitoleate; cis-Palmitoleic acid; Hexadecenoate; Hexadecenoic acid; Oleopalmitate; Oleopalmitic acid; Palmitoleate; Palmitoleic acid; Zoomerate; Zoomeric acid      		None	None	None	5.5015	5.9	3.801	5.035	5.13033	6.23	2.62275	4.7235	3.8945	4.627	5.321	3.71467	5.5765	3.828	4.9285	3.00633	5.438	5.1425	
254.1383822_MZ	C16H30O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Hypogeic acid or Palmitoleic acid or Trans-Hexa-dec-2-enoic acid or Palmitelaidic acid	(Z)-9-Hexadecenoate; (Z)-9-Hexadecenoic acid; (Z)-Hexadec-9-enoate; (Z)-Hexadec-9-enoic acid; 9-cis-Hexadecenoate; 9-cis-Hexadecenoic acid; 9-Hexadecenoate; 9-Hexadecenoic acid; cis-9-Hexadecenoate; cis-9-Hexadecenoic acid; cis-9-Palmitoleic acid; cis-delta-9-Hexadecenoate; cis-delta-9-Hexadecenoic acid; cis-Palmitoleate; cis-Palmitoleic acid; Hexadecenoate; Hexadecenoic acid; Oleopalmitate; Oleopalmitic acid; Palmitoleate; Palmitoleic acid; Zoomerate; Zoomeric acid      		None	None	None	5.899	4.24	5.09633	5.371	1.908	3.949	7.6345	5.8525	5.9135	5.134	4.87667	3.943	3.2895	5.509	6.267	1.482	2.881	4.92233	
254.1594994_MZ	C16H30O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Hypogeic acid or Palmitoleic acid or Trans-Hexa-dec-2-enoic acid or Palmitelaidic acid	(Z)-9-Hexadecenoate; (Z)-9-Hexadecenoic acid; (Z)-Hexadec-9-enoate; (Z)-Hexadec-9-enoic acid; 9-cis-Hexadecenoate; 9-cis-Hexadecenoic acid; 9-Hexadecenoate; 9-Hexadecenoic acid; cis-9-Hexadecenoate; cis-9-Hexadecenoic acid; cis-9-Palmitoleic acid; cis-delta-9-Hexadecenoate; cis-delta-9-Hexadecenoic acid; cis-Palmitoleate; cis-Palmitoleic acid; Hexadecenoate; Hexadecenoic acid; Oleopalmitate; Oleopalmitic acid; Palmitoleate; Palmitoleic acid; Zoomerate; Zoomeric acid      		None	None	None	4.53175	3.461	4.562	2.7845	4.634	1.651	2.707	3.009	2.0965	5.31233	4.78825	3.21067	4.431	2.36875	4.07625	4.75367	3.78425	5.518	
255.0481969_MZ	C10H16N4O4	Un	1.0	None	None	None	None	Putative assignment. 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.	2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid                		None	None	None	7.2905	6.921	6.2305	6.37125	5.711	7.366	5.89775	4.69375	6.46425	6.86925	5.58325	6.42925	4.1645	6.016	6.576	7.639	4.876	4.146	
255.0759789_MZ	C10H16N4O4	Un	1.0	None	None	None	None	Putative assignment. 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.	2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid                		None	None	None	5.972	3.6125	5.077	5.543	5.0315	4.59775	3.7455	3.90467	3.8895	2.88733	7.10733	3.32967	5.7385	3.955	5.40375	5.4185	5.04375	
255.0797435_MZ	C10H16N4O4	Un	1.0	None	None	None	None	Putative assignment. 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.	2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid                		None	None	None	7.645	8.76025	10.3527	9.83075	11.0553	8.745	10.6097	9.20625	9.947	8.801	5.3065	4.92125	11.3728	4.074	8.58775	9.56575	9.176	8.00433	
255.0901110_MZ	C10H16N4O4	Un	1.0	None	None	None	None	2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.	2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid                		None	None	None	4.77425	4.15775	5.32425	3.88725	5.43633	4.079	6.63325	5.763	4.6075	4.469	4.971	4.69667	4.86	5.04475	6.2475	4.2275	4.56875	6.00175	
255.0984434_MZ	C10H16N4O4	Un	1.0	None	None	None	None	2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.	2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid                		None	None	None	5.2885	5.34	2.8125	3.1805	3.7475	4.5485	3.83567	5.2285	3.93	3.818	2.831	3.511	6.232	
255.1214829_MZ	C10H16N4O4	Un	1.0	None	None	None	None	2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.	2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid                		None	None	None	3.6885	2.707	5.53167	4.27725	2.917	4.6945	4.66275	4.84175	3.11467	2.54933	5.66467	4.41367	4.79425	5.81175	5.36	3.9445	4.08133	
255.1219339_MZ	C10H16N4O4	Un	1.0	None	None	None	None	2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.	2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid                		None	None	None	7.029	6.243	6.97175	6.943	5.8005	6.564	7.7935	7.02325	7.268	7.614	6.569	5.97675	5.78475	6.50875	6.311	6.27325	5.7495	6.2205	
255.1228967_MZ	C10H16N4O4	Un	1.0	None	None	None	None	2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.	2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid                		None	None	None	4.07333	2.4655	3.70425	2.981	4.37	6.03525	4.88125	4.4025	4.741	4.443	4.88167	2.96233	3.9315	6.259	5.1125	2.8715	4.76467	
255.1231491_MZ	C10H16N4O4	Un	1.0	None	None	None	None	2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.	2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid                		None	None	None	5.5625	4.89933	4.91625	4.86667	4.00333	2.498	5.82625	4.9595	5.02725	6.1655	6.14667	3.79467	3.81667	4.567	5.12525	4.45533	3.738	5.18025	
255.1238413_MZ	C10H16N4O4	Un	1.0	None	None	None	None	2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.	2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid                		None	None	None	4.491	5.2055	5.098	4.445	4.169	3.7745	3.529	4.276	1.93	5.014	2.3595	5.491	3.6115	3.861	2.536	
255.1407885_MZ	C10H16N4O4	Un	1.0	None	None	None	None	Putative assignment. 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.	2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid                		None	None	None	3.7	6.352	3.992	3.068	5.208	4.362	3.359	2.656	4.374	3.138	4.6505	0.077	
255.1542927_MZ	C10H16N4O4	Un	1.0	None	None	None	None	Putative assignment. 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.	2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid                		None	None	None	6.4055	6.07625	6.21775	6.35425	6.2615	6.91	6.15925	6.02825	5.7585	6.30075	6.28275	6.27125	6.15475	6.25975	6.18375	6.626	6.475	6.0425	
255.1581842_MZ	C10H16N4O4	Un	1.0	None	None	None	None	Putative assignment. 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.	2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid                		None	None	None	5.383	4.42567	6.25125	5.193	4.21	3.665	6.154	5.662	4.264	5.46	5.564	5.0045	4.93567	4.9565	5.66733	4.67225	3.12867	4.98475	
255.1592440_MZ	C10H16N4O4	Un	1.0	None	None	None	None	Putative assignment. 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.	2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid                		None	None	None	6.7055	3.6755	5.5435	3.93633	1.284	6.548	7.185	2.357	2.481	6.3755	2.62	4.053	8.6745	6.9885	
255.1699517_MZ	C10H16N4O4	Un	1.0	None	None	None	None	Putative assignment. 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.	2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid                		None	None	None	5.45767	4.94275	4.54433	3.154	4.4635	5.03675	5.57575	4.9665	4.633	5.89725	4.70175	5.26633	5.41625	5.18675	5.77575	5.62367	5.7945	
255.2329255_MZ	C10H16N4O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.	2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid                		None	None	None	9.9725	10.0933	9.3295	10.0872	9.223	10.012	9.01725	8.7275	8.77525	8.97325	9.303	9.98575	8.58725	8.6005	9.30575	9.88	9.48625	8.9965	
255.5814416_MZ	C10H16N4O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.	2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid                		None	None	None	2.228	7.1925	3.248	4.895	6.8285	5.948	5.7595	4.85267	2.418	4.733	4.905	5.889	3.811	4.033	
255.5814899_MZ	C10H16N4O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.	2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid                		None	None	None	2.793	7.7325	4.545	6.27	9.612	7.058	7.2755	4.082	4.197	8.03375	6.575	2.637	6.067	6.665	
256.0651709_MZ	C10H15N3O5	Un	1.0	None	None	None	None	Putative assignment. Glycerophosphocholine or 5-Methylcytidine	2-[[(2; 3-Dihydroxypropoxy)hydroxyphosphinyl]oxy]-N; N; N-trimethyl-Ethanaminium inner salt; a-Glycerophosphorylcholine; a-Glycerylphosphorylcholine; alpha-Glycerophosphorylcholine; alpha-Glycerylphosphorylcholine; Choline Alfoscerate; Choline glycerophosphate; Glycerol 3-phosphocholine; Glycerol phosphorylcholine; Glycerol-3-phosphatidylcholine; Glycerophosphatidylcholine; Glycerophosphocholine; Glycerophosphorylcholine; GPC; GPCho; Hydrogen glycerophosphate Choline; L-alpha-Glycerophosphocholine; L-alpha-Glycerophosphorylcholine; L-alpha-Glycerylphosphorylcholine; L-Choline hydroxide 2; 3-dihydroxypropyl hydrogen phosphate inner salt; Sn-Glycero-3-phosphocholine       		None	None	None	3.6375	4.9815	2.755	5.168	6.015	2.487	2.93075	1.8605	2.557	5.39	3.267	1.398	3.88733	3.75133	1.5415	
256.0863903_MZ	C10H15N3O5	Un	1.0	None	None	None	None	Glycerophosphocholine or 5-Methylcytidine	2-[[(2; 3-Dihydroxypropoxy)hydroxyphosphinyl]oxy]-N; N; N-trimethyl-Ethanaminium inner salt; a-Glycerophosphorylcholine; a-Glycerylphosphorylcholine; alpha-Glycerophosphorylcholine; alpha-Glycerylphosphorylcholine; Choline Alfoscerate; Choline glycerophosphate; Glycerol 3-phosphocholine; Glycerol phosphorylcholine; Glycerol-3-phosphatidylcholine; Glycerophosphatidylcholine; Glycerophosphocholine; Glycerophosphorylcholine; GPC; GPCho; Hydrogen glycerophosphate Choline; L-alpha-Glycerophosphocholine; L-alpha-Glycerophosphorylcholine; L-alpha-Glycerylphosphorylcholine; L-Choline hydroxide 2; 3-dihydroxypropyl hydrogen phosphate inner salt; Sn-Glycero-3-phosphocholine       		None	None	None	6.633	8.8625	7.00075	6.754	6.936	10.156	7.52467	7.874	6.09225	6.521	6.525	7.45425	7.51075	5.07467	5.976	6.9565	6.803	6.58433	
256.0921635_MZ	C10H15N3O5	Un	1.0	None	None	None	None	Glycerophosphocholine or 5-Methylcytidine	2-[[(2; 3-Dihydroxypropoxy)hydroxyphosphinyl]oxy]-N; N; N-trimethyl-Ethanaminium inner salt; a-Glycerophosphorylcholine; a-Glycerylphosphorylcholine; alpha-Glycerophosphorylcholine; alpha-Glycerylphosphorylcholine; Choline Alfoscerate; Choline glycerophosphate; Glycerol 3-phosphocholine; Glycerol phosphorylcholine; Glycerol-3-phosphatidylcholine; Glycerophosphatidylcholine; Glycerophosphocholine; Glycerophosphorylcholine; GPC; GPCho; Hydrogen glycerophosphate Choline; L-alpha-Glycerophosphocholine; L-alpha-Glycerophosphorylcholine; L-alpha-Glycerylphosphorylcholine; L-Choline hydroxide 2; 3-dihydroxypropyl hydrogen phosphate inner salt; Sn-Glycero-3-phosphocholine       		None	None	None	5.62525	6.192	6.22433	6.182	7.837	7.344	5.3625	7.31775	5.6625	5.57933	6.56275	7.11025	7.41475	5.78125	5.2745	6.62175	5.8315	6.26	
256.1157940_MZ	C10H15N3O5	Un	1.0	None	None	None	None	Glycerophosphocholine or 5-Methylcytidine	2-[[(2; 3-Dihydroxypropoxy)hydroxyphosphinyl]oxy]-N; N; N-trimethyl-Ethanaminium inner salt; a-Glycerophosphorylcholine; a-Glycerylphosphorylcholine; alpha-Glycerophosphorylcholine; alpha-Glycerylphosphorylcholine; Choline Alfoscerate; Choline glycerophosphate; Glycerol 3-phosphocholine; Glycerol phosphorylcholine; Glycerol-3-phosphatidylcholine; Glycerophosphatidylcholine; Glycerophosphocholine; Glycerophosphorylcholine; GPC; GPCho; Hydrogen glycerophosphate Choline; L-alpha-Glycerophosphocholine; L-alpha-Glycerophosphorylcholine; L-alpha-Glycerylphosphorylcholine; L-Choline hydroxide 2; 3-dihydroxypropyl hydrogen phosphate inner salt; Sn-Glycero-3-phosphocholine       		None	None	None	3.93333	6.33	5.87067	5.043	5.989	5.294	4.585	5.82325	4.76567	5.204	4.75967	5.554	4.65675	5.01767	7.1305	5.11433	4.62133	5.027	
256.1201977_MZ	C10H15N3O5	Un	1.0	None	None	None	None	Glycerophosphocholine or 5-Methylcytidine	2-[[(2; 3-Dihydroxypropoxy)hydroxyphosphinyl]oxy]-N; N; N-trimethyl-Ethanaminium inner salt; a-Glycerophosphorylcholine; a-Glycerylphosphorylcholine; alpha-Glycerophosphorylcholine; alpha-Glycerylphosphorylcholine; Choline Alfoscerate; Choline glycerophosphate; Glycerol 3-phosphocholine; Glycerol phosphorylcholine; Glycerol-3-phosphatidylcholine; Glycerophosphatidylcholine; Glycerophosphocholine; Glycerophosphorylcholine; GPC; GPCho; Hydrogen glycerophosphate Choline; L-alpha-Glycerophosphocholine; L-alpha-Glycerophosphorylcholine; L-alpha-Glycerylphosphorylcholine; L-Choline hydroxide 2; 3-dihydroxypropyl hydrogen phosphate inner salt; Sn-Glycero-3-phosphocholine       		None	None	None	1.687	3.327	3.3135	2.636	3.7225	2.37367	3.79	2.982	1.135	0.8	0.808	2.422	4.26733	3.4555	
256.1204555_MZ	C10H15N3O5	Un	1.0	None	None	None	None	Putative assignment. Glycerophosphocholine or 5-Methylcytidine	2-[[(2; 3-Dihydroxypropoxy)hydroxyphosphinyl]oxy]-N; N; N-trimethyl-Ethanaminium inner salt; a-Glycerophosphorylcholine; a-Glycerylphosphorylcholine; alpha-Glycerophosphorylcholine; alpha-Glycerylphosphorylcholine; Choline Alfoscerate; Choline glycerophosphate; Glycerol 3-phosphocholine; Glycerol phosphorylcholine; Glycerol-3-phosphatidylcholine; Glycerophosphatidylcholine; Glycerophosphocholine; Glycerophosphorylcholine; GPC; GPCho; Hydrogen glycerophosphate Choline; L-alpha-Glycerophosphocholine; L-alpha-Glycerophosphorylcholine; L-alpha-Glycerylphosphorylcholine; L-Choline hydroxide 2; 3-dihydroxypropyl hydrogen phosphate inner salt; Sn-Glycero-3-phosphocholine       		None	None	None	4.37733	3.922	3.26633	4.3565	3.426	4.7915	3.57833	2.56575	3.84025	3.46625	4.10033	3.26433	3.50525	2.91375	2.3985	3.375	4.47033	
256.1262009_MZ	C13H23NO4	Un	1.0	None	None	None	None	Putative assignment. 2-Hexenoylcarnitine	Hexenoyl-L-carnitine                 		None	None	None	4.52725	5.75733	5.4245	5.843	3.7965	6.238	4.971	5.5815	6.29725	5.57775	4.66467	5.10825	5.76475	3.39925	5.1135	5.411	5.23075	5.22	
256.1900719_MZ	C13H23NO4	Un	1.0	None	None	None	None	Putative assignment. 2-Hexenoylcarnitine	Hexenoyl-L-carnitine                 		None	None	None	5.5135	3.658	2.381	5.144	0.032	3.72967	6.541	3.91	6.2485	6.2895	2.572	0.0935	4.7635	5.595	2.4275	5.5415	
257.0281654_MZ	C14H26O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Tetradecanedioic acid is a C14 dicarboxylic acid.	1; 12-Dodecanedicarboxylate; 1; 12-Dodecanedicarboxylic acid; 1; 14-Tetradecanedioate; 1; 14-Tetradecanedioic acid; Dodecamethylenedicarboxylate; Dodecamethylenedicarboxylic acid; Tetradecane-1; 14-dioate; Tetradecane-1; 14-dioic acid; Tetradecanedicarboxylate; Tetradecanedicarboxylic acid; Tetradecanedioate; Tetradecanedioic acid  		None	None	None	3.105	3.487	5.692	4.29833	3.61167	3.79	4.223	5.89	4.685	6.998	3.17425	3.71225	6.0875	3.364	5.992	5.5625	4.6525	2.744	
257.0521353_MZ	C14H26O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Tetradecanedioic acid is a C14 dicarboxylic acid.	1; 12-Dodecanedicarboxylate; 1; 12-Dodecanedicarboxylic acid; 1; 14-Tetradecanedioate; 1; 14-Tetradecanedioic acid; Dodecamethylenedicarboxylate; Dodecamethylenedicarboxylic acid; Tetradecane-1; 14-dioate; Tetradecane-1; 14-dioic acid; Tetradecanedicarboxylate; Tetradecanedicarboxylic acid; Tetradecanedioate; Tetradecanedioic acid  		None	None	None	5.4355	2.571	0.519	1.771	2.13267	3.501	5.261	3.53	3.3725	1.825	1.839	2.15567	2.643	2.0045	4.259	1.93333	0.055	2.12667	
257.0780465_MZ	C14H26O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Tetradecanedioic acid is a C14 dicarboxylic acid.	1; 12-Dodecanedicarboxylate; 1; 12-Dodecanedicarboxylic acid; 1; 14-Tetradecanedioate; 1; 14-Tetradecanedioic acid; Dodecamethylenedicarboxylate; Dodecamethylenedicarboxylic acid; Tetradecane-1; 14-dioate; Tetradecane-1; 14-dioic acid; Tetradecanedicarboxylate; Tetradecanedicarboxylic acid; Tetradecanedioate; Tetradecanedioic acid  		None	None	None	4.122	3.572	5.15575	3.672	2.80333	5.104	5.05667	5.82525	4.474	2.64433	3.10433	4.5425	3.9155	3.737	4.59467	4.38567	5.45833	4.708	
257.0918291_MZ	C14H26O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Tetradecanedioic acid is a C14 dicarboxylic acid.	1; 12-Dodecanedicarboxylate; 1; 12-Dodecanedicarboxylic acid; 1; 14-Tetradecanedioate; 1; 14-Tetradecanedioic acid; Dodecamethylenedicarboxylate; Dodecamethylenedicarboxylic acid; Tetradecane-1; 14-dioate; Tetradecane-1; 14-dioic acid; Tetradecanedicarboxylate; Tetradecanedicarboxylic acid; Tetradecanedioate; Tetradecanedioic acid  		None	None	None	5.8095	6.7775	6.19433	7.15933	5.43575	6.413	5.793	5.76375	5.04975	5.1785	5.51275	6.07625	5.8255	6.15425	7.673	3.81633	4.39	5.38175	
257.1023503_MZ	C14H26O4	Un	1.0	None	None	None	None	Putative assignment. Tetradecanedioic acid is a C14 dicarboxylic acid.	1; 12-Dodecanedicarboxylate; 1; 12-Dodecanedicarboxylic acid; 1; 14-Tetradecanedioate; 1; 14-Tetradecanedioic acid; Dodecamethylenedicarboxylate; Dodecamethylenedicarboxylic acid; Tetradecane-1; 14-dioate; Tetradecane-1; 14-dioic acid; Tetradecanedicarboxylate; Tetradecanedicarboxylic acid; Tetradecanedioate; Tetradecanedioic acid  		None	None	None	3.646	3.3005	4.73867	3.506	3.28867	4.777	3.3875	3.234	4.185	3.19533	3.7095	3.614	3.6595	3.92367	2.576	4.151	
257.1032481_MZ	C14H26O4	Un	1.0	None	None	None	None	Putative assignment. Tetradecanedioic acid is a C14 dicarboxylic acid.	1; 12-Dodecanedicarboxylate; 1; 12-Dodecanedicarboxylic acid; 1; 14-Tetradecanedioate; 1; 14-Tetradecanedioic acid; Dodecamethylenedicarboxylate; Dodecamethylenedicarboxylic acid; Tetradecane-1; 14-dioate; Tetradecane-1; 14-dioic acid; Tetradecanedicarboxylate; Tetradecanedicarboxylic acid; Tetradecanedioate; Tetradecanedioic acid  		None	None	None	4.494	1.519	2.71	2.17	7.678	3.899	5.212	2.99	4.8345	1.064	4.6135	4.717	0.594	2.197	5.1675	
257.1095297_MZ	C14H26O4	Un	1.0	None	None	None	None	Putative assignment. Tetradecanedioic acid is a C14 dicarboxylic acid.	1; 12-Dodecanedicarboxylate; 1; 12-Dodecanedicarboxylic acid; 1; 14-Tetradecanedioate; 1; 14-Tetradecanedioic acid; Dodecamethylenedicarboxylate; Dodecamethylenedicarboxylic acid; Tetradecane-1; 14-dioate; Tetradecane-1; 14-dioic acid; Tetradecanedicarboxylate; Tetradecanedicarboxylic acid; Tetradecanedioate; Tetradecanedioic acid  		None	None	None	5.6315	6.451	5.1765	6.02133	6.51833	2.942	5.35125	6.24325	5.39133	5.69433	4.385	6.29367	6.05525	4.71	4.864	5.15133	4.3555	5.2045	
257.1186849_MZ	C14H26O4	Un	1.0	None	None	None	None	Putative assignment. Tetradecanedioic acid is a C14 dicarboxylic acid.	1; 12-Dodecanedicarboxylate; 1; 12-Dodecanedicarboxylic acid; 1; 14-Tetradecanedioate; 1; 14-Tetradecanedioic acid; Dodecamethylenedicarboxylate; Dodecamethylenedicarboxylic acid; Tetradecane-1; 14-dioate; Tetradecane-1; 14-dioic acid; Tetradecanedicarboxylate; Tetradecanedicarboxylic acid; Tetradecanedioate; Tetradecanedioic acid  		None	None	None	5.28367	4.52367	4.373	4.695	5.28775	5.215	4.37	4.86325	4.2915	3.56075	5.45875	5.18775	4.416	4.585	3.6665	4.70775	5.06425	4.49475	
257.1289834_MZ	C14H26O4	Un	1.0	None	None	None	None	Putative assignment. Tetradecanedioic acid is a C14 dicarboxylic acid.	1; 12-Dodecanedicarboxylate; 1; 12-Dodecanedicarboxylic acid; 1; 14-Tetradecanedioate; 1; 14-Tetradecanedioic acid; Dodecamethylenedicarboxylate; Dodecamethylenedicarboxylic acid; Tetradecane-1; 14-dioate; Tetradecane-1; 14-dioic acid; Tetradecanedicarboxylate; Tetradecanedicarboxylic acid; Tetradecanedioate; Tetradecanedioic acid  		None	None	None	6.097	3.719	3.831	2.228	3.55325	2.68733	2.733	3.04875	2.531	1.605	5.19133	2.8915	3.15833	2.003	3.675	4.1975	3.76633	
257.1364493_MZ	C14H26O4	Un	1.0	None	None	None	None	Putative assignment. Tetradecanedioic acid is a C14 dicarboxylic acid.	1; 12-Dodecanedicarboxylate; 1; 12-Dodecanedicarboxylic acid; 1; 14-Tetradecanedioate; 1; 14-Tetradecanedioic acid; Dodecamethylenedicarboxylate; Dodecamethylenedicarboxylic acid; Tetradecane-1; 14-dioate; Tetradecane-1; 14-dioic acid; Tetradecanedicarboxylate; Tetradecanedicarboxylic acid; Tetradecanedioate; Tetradecanedioic acid  		None	None	None	4.556	2.499	3.293	2.95867	2.67633	1.958	5.129	4.25867	5.626	4.3605	4.347	2.77433	2.6225	4.9095	4.554	2.08433	3.225	4.80733	
257.1382614_MZ	C14H26O4	Un	1.0	None	None	None	None	Putative assignment. Tetradecanedioic acid is a C14 dicarboxylic acid.	1; 12-Dodecanedicarboxylate; 1; 12-Dodecanedicarboxylic acid; 1; 14-Tetradecanedioate; 1; 14-Tetradecanedioic acid; Dodecamethylenedicarboxylate; Dodecamethylenedicarboxylic acid; Tetradecane-1; 14-dioate; Tetradecane-1; 14-dioic acid; Tetradecanedicarboxylate; Tetradecanedicarboxylic acid; Tetradecanedioate; Tetradecanedioic acid  		None	None	None	4.7915	6.3605	3.897	3.411	0.284	3.95467	1.034	0.07	5.4705	3.6	4.412	5.182	
257.1585078_MZ	C14H26O4	Un	1.0	None	None	None	None	Tetradecanedioic acid is a C14 dicarboxylic acid.	1; 12-Dodecanedicarboxylate; 1; 12-Dodecanedicarboxylic acid; 1; 14-Tetradecanedioate; 1; 14-Tetradecanedioic acid; Dodecamethylenedicarboxylate; Dodecamethylenedicarboxylic acid; Tetradecane-1; 14-dioate; Tetradecane-1; 14-dioic acid; Tetradecanedicarboxylate; Tetradecanedicarboxylic acid; Tetradecanedioate; Tetradecanedioic acid  		None	None	None	4.931	5.03	5.269	4.476	5.2125	5.071	5.75875	4.749	5.14175	4.70725	4.74625	5.9895	3.696	5.85525	4.142	5.923	6.4785	4.62775	
257.1604836_MZ	C14H26O4	Un	1.0	None	None	None	None	Tetradecanedioic acid is a C14 dicarboxylic acid.	1; 12-Dodecanedicarboxylate; 1; 12-Dodecanedicarboxylic acid; 1; 14-Tetradecanedioate; 1; 14-Tetradecanedioic acid; Dodecamethylenedicarboxylate; Dodecamethylenedicarboxylic acid; Tetradecane-1; 14-dioate; Tetradecane-1; 14-dioic acid; Tetradecanedicarboxylate; Tetradecanedicarboxylic acid; Tetradecanedioate; Tetradecanedioic acid  		None	None	None	6.717	7.214	5.014	8.352	3.60767	4.393	6.259	3.84075	4.64733	6.62	5.17267	6.181	4.535	7.223	7.6225	1.464	4.719	8.084	
257.1766980_MZ	C14H26O4	Un	1.0	None	None	None	None	Tetradecanedioic acid is a C14 dicarboxylic acid.	1; 12-Dodecanedicarboxylate; 1; 12-Dodecanedicarboxylic acid; 1; 14-Tetradecanedioate; 1; 14-Tetradecanedioic acid; Dodecamethylenedicarboxylate; Dodecamethylenedicarboxylic acid; Tetradecane-1; 14-dioate; Tetradecane-1; 14-dioic acid; Tetradecanedicarboxylate; Tetradecanedicarboxylic acid; Tetradecanedioate; Tetradecanedioic acid  		None	None	None	7.384	3.68	5.7785	5.6505	1.853	6.322	7.6325	2.329	3.722	5.916	3.067	4.898	8.9615	7.385	
258.0963342_MZ	C13H18ClNO	Un	1.0	None	None	None	None	Bupropion is a selective catecholamine (norepinephrine and dopamine) reuptake inhibitor. It has only a small effect on serotonin reuptake. It does not inhibit MAO. The antidepressant effect of bupropion is considered to be mediated by its dopaminergic and noradrenergic action. Bupropion has also been shown to act as a competitive alpha-3-beta-4- nicotinic antagonist, the alpha-3-beta-4-antagonism has been shown to interrupt addiction in studies of other drugs such as ibogaine. This alpha-3-beta-4-antagonism correlates quite well with the observed effect of interrupting addiction. A unicyclic, aminoketone antidepressant. The mechanism of its therapeutic actions is not well understood, but it does appear to block dopamine uptake. The hydrochloride is available as an aid to smoking cessation treatment; Bupropion is a selective catecholamine (norepinephrine and dopamine) reuptake inhibitor. It has only a small effect on serotonin reuptake. It does not inhibit MAO. The antidepressant effect of bupropion is considered to be mediated by its dopaminergic and noradrenergic action. Bupropion has also been shown to act as a competitive alpha-3-beta-4-nicotinic antagonist, the alpha-3-beta-4-antagonism has been shown to interrupt addiction in studies of other drugs such as ibogaine. This alpha-3-beta-4-antagonism correlates quite well with the observed effect of interrupting addiction. Bupropion (amfebutamone) (brand names Wellbutrin and Zyban) is an antidepressant of the aminoketone class, chemically unrelated to tricyclics or selective serotonin reuptake inhibitors (SSRIs). It is similar in structure to the stimulant cathinone, and to phenethylamines in general. It is a chemical derivative of diethylpropion, an amphetamine-like substance used as an anorectic. Bupropion is both a dopamine reuptake inhibitor and a norepinephrine reuptake inhibitor. It is often used as a smoking cessation aid.	(+-)-Bupropion; Amfebutamona; Amfebutamone; Amfebutamonum; Wellbatrin; Wellbutrin; Zyban              		None	None	None	7.55475	8.07175	9.04675	9.09875	7.4815	8.095	7.16	7.7565	7.9985	8.5895	7.52475	7.776	9.07975	7.842	7.6305	8.21275	9.429	7.031	
258.0967984_MZ	C13H18ClNO	Un	1.0	None	None	None	None	Bupropion is a selective catecholamine (norepinephrine and dopamine) reuptake inhibitor. It has only a small effect on serotonin reuptake. It does not inhibit MAO. The antidepressant effect of bupropion is considered to be mediated by its dopaminergic and noradrenergic action. Bupropion has also been shown to act as a competitive alpha-3-beta-4- nicotinic antagonist, the alpha-3-beta-4-antagonism has been shown to interrupt addiction in studies of other drugs such as ibogaine. This alpha-3-beta-4-antagonism correlates quite well with the observed effect of interrupting addiction. A unicyclic, aminoketone antidepressant. The mechanism of its therapeutic actions is not well understood, but it does appear to block dopamine uptake. The hydrochloride is available as an aid to smoking cessation treatment; Bupropion is a selective catecholamine (norepinephrine and dopamine) reuptake inhibitor. It has only a small effect on serotonin reuptake. It does not inhibit MAO. The antidepressant effect of bupropion is considered to be mediated by its dopaminergic and noradrenergic action. Bupropion has also been shown to act as a competitive alpha-3-beta-4-nicotinic antagonist, the alpha-3-beta-4-antagonism has been shown to interrupt addiction in studies of other drugs such as ibogaine. This alpha-3-beta-4-antagonism correlates quite well with the observed effect of interrupting addiction. Bupropion (amfebutamone) (brand names Wellbutrin and Zyban) is an antidepressant of the aminoketone class, chemically unrelated to tricyclics or selective serotonin reuptake inhibitors (SSRIs). It is similar in structure to the stimulant cathinone, and to phenethylamines in general. It is a chemical derivative of diethylpropion, an amphetamine-like substance used as an anorectic. Bupropion is both a dopamine reuptake inhibitor and a norepinephrine reuptake inhibitor. It is often used as a smoking cessation aid.	(+-)-Bupropion; Amfebutamona; Amfebutamone; Amfebutamonum; Wellbatrin; Wellbutrin; Zyban              		None	None	None	9.7095	10.5405	9.281	9.652	9.84975	9.895	9.23375	9.56625	9.8565	10.59	8.9995	9.966	10.1648	10.1783	10.0715	9.86625	10.8075	9.22375	
258.0969767_MZ	C13H18ClNO	Un	1.0	None	None	None	None	Bupropion is a selective catecholamine (norepinephrine and dopamine) reuptake inhibitor. It has only a small effect on serotonin reuptake. It does not inhibit MAO. The antidepressant effect of bupropion is considered to be mediated by its dopaminergic and noradrenergic action. Bupropion has also been shown to act as a competitive alpha-3-beta-4- nicotinic antagonist, the alpha-3-beta-4-antagonism has been shown to interrupt addiction in studies of other drugs such as ibogaine. This alpha-3-beta-4-antagonism correlates quite well with the observed effect of interrupting addiction. A unicyclic, aminoketone antidepressant. The mechanism of its therapeutic actions is not well understood, but it does appear to block dopamine uptake. The hydrochloride is available as an aid to smoking cessation treatment; Bupropion is a selective catecholamine (norepinephrine and dopamine) reuptake inhibitor. It has only a small effect on serotonin reuptake. It does not inhibit MAO. The antidepressant effect of bupropion is considered to be mediated by its dopaminergic and noradrenergic action. Bupropion has also been shown to act as a competitive alpha-3-beta-4-nicotinic antagonist, the alpha-3-beta-4-antagonism has been shown to interrupt addiction in studies of other drugs such as ibogaine. This alpha-3-beta-4-antagonism correlates quite well with the observed effect of interrupting addiction. Bupropion (amfebutamone) (brand names Wellbutrin and Zyban) is an antidepressant of the aminoketone class, chemically unrelated to tricyclics or selective serotonin reuptake inhibitors (SSRIs). It is similar in structure to the stimulant cathinone, and to phenethylamines in general. It is a chemical derivative of diethylpropion, an amphetamine-like substance used as an anorectic. Bupropion is both a dopamine reuptake inhibitor and a norepinephrine reuptake inhibitor. It is often used as a smoking cessation aid.	(+-)-Bupropion; Amfebutamona; Amfebutamone; Amfebutamonum; Wellbatrin; Wellbutrin; Zyban              		None	None	None	7.082	8.69575	7.49225	7.576	8.50275	9.415	8.2045	8.05125	8.1495	7.987	7.6005	7.87125	8.72925	7.2595	7.82	8.32425	8.17225	7.76433	
258.2084411_MZ	C13H18ClNO_circa	Un	1.0	None	None	None	None	Provisional assignment. Bupropion is a selective catecholamine (norepinephrine and dopamine) reuptake inhibitor. It has only a small effect on serotonin reuptake. It does not inhibit MAO. The antidepressant effect of bupropion is considered to be mediated by its dopaminergic and noradrenergic action. Bupropion has also been shown to act as a competitive alpha-3-beta-4- nicotinic antagonist, the alpha-3-beta-4-antagonism has been shown to interrupt addiction in studies of other drugs such as ibogaine. This alpha-3-beta-4-antagonism correlates quite well with the observed effect of interrupting addiction. A unicyclic, aminoketone antidepressant. The mechanism of its therapeutic actions is not well understood, but it does appear to block dopamine uptake. The hydrochloride is available as an aid to smoking cessation treatment; Bupropion is a selective catecholamine (norepinephrine and dopamine) reuptake inhibitor. It has only a small effect on serotonin reuptake. It does not inhibit MAO. The antidepressant effect of bupropion is considered to be mediated by its dopaminergic and noradrenergic action. Bupropion has also been shown to act as a competitive alpha-3-beta-4-nicotinic antagonist, the alpha-3-beta-4-antagonism has been shown to interrupt addiction in studies of other drugs such as ibogaine. This alpha-3-beta-4-antagonism correlates quite well with the observed effect of interrupting addiction. Bupropion (amfebutamone) (brand names Wellbutrin and Zyban) is an antidepressant of the aminoketone class, chemically unrelated to tricyclics or selective serotonin reuptake inhibitors (SSRIs). It is similar in structure to the stimulant cathinone, and to phenethylamines in general. It is a chemical derivative of diethylpropion, an amphetamine-like substance used as an anorectic. Bupropion is both a dopamine reuptake inhibitor and a norepinephrine reuptake inhibitor. It is often used as a smoking cessation aid.	(+-)-Bupropion; Amfebutamona; Amfebutamone; Amfebutamonum; Wellbatrin; Wellbutrin; Zyban              		None	None	None	5.2065	7.165	4.115	6.5505	4.4435	6.146	5.1975	5.7965	6.0275	6.153	5.788	5.4055	5.571	5.7855	7.304	4.04	3.836	6.642	
259.0145444_MZ	C6H13O9P	Un	1.0	None	None	None	None	Fructose 6-phosphate or Myo-inositol 1-phosphate or Galactose 1-phosphate or Dolichyl phosphate D-mannose or Fructose 1-phosphate or Mannose 6-phosphate or D-Myo-inositol 4-phosphate or Glucose 6-phosphate or Glucose 1-phosphate or Inositol phosphate or Beta-D-Glucose 6-phosphate or Beta-D-Fructose 6-phosphate or D-Tagatose 1-phosphate or D-Mannose 1-phosphate or Sorbose 1-phosphate or Beta-D-Fructose 2-phosphate or 1D-myo-Inositol 3-phosphate or D-Tagatose 6-phosphate	D-Fructose 6-phosphate; D-Fructose 6-phosphorate; D-Fructose 6-phosphoric acid; D-Fructose-6-P; D-Fructose-6-phosphate; FPC; Fru-6-P; Fructose 6-phosphate; Fructose-6-P; Fructose-6-phosphate; Fructose-6P; Neuberg ester  		None	None	None	5.84425	5.08967	3.2425	3.82	4.9215	4.8375	5.52175	4.04425	3.17425	4.9435	5.792	4.2715	4.70575	5.95775	5.211	3.452	5.72275	
259.0320052_MZ	C6H13O9P	Un	1.0	None	None	None	None	Fructose 6-phosphate or Myo-inositol 1-phosphate or Galactose 1-phosphate or Dolichyl phosphate D-mannose or Fructose 1-phosphate or Mannose 6-phosphate or D-Myo-inositol 4-phosphate or Glucose 6-phosphate or Glucose 1-phosphate or Inositol phosphate or Beta-D-Glucose 6-phosphate or Beta-D-Fructose 6-phosphate or D-Tagatose 1-phosphate or D-Mannose 1-phosphate or Sorbose 1-phosphate or Beta-D-Fructose 2-phosphate or 1D-myo-Inositol 3-phosphate or D-Tagatose 6-phosphate	D-Fructose 6-phosphate; D-Fructose 6-phosphorate; D-Fructose 6-phosphoric acid; D-Fructose-6-P; D-Fructose-6-phosphate; FPC; Fru-6-P; Fructose 6-phosphate; Fructose-6-P; Fructose-6-phosphate; Fructose-6P; Neuberg ester  		None	None	None	0.794	0.001	7.309	6.886	2.94075	1.612	4.204	3.18925	6.627	3.96275	2.427	2.1035	3.435	2.588	4.8215	3.674	6.5465	0.17	
259.0759572_MZ	C6H13O9P	Un	1.0	None	None	None	None	Putative assignment. Fructose 6-phosphate or Myo-inositol 1-phosphate or Galactose 1-phosphate or Dolichyl phosphate D-mannose or Fructose 1-phosphate or Mannose 6-phosphate or D-Myo-inositol 4-phosphate or Glucose 6-phosphate or Glucose 1-phosphate or Inositol phosphate or Beta-D-Glucose 6-phosphate or Beta-D-Fructose 6-phosphate or D-Tagatose 1-phosphate or D-Mannose 1-phosphate or Sorbose 1-phosphate or Beta-D-Fructose 2-phosphate or 1D-myo-Inositol 3-phosphate or D-Tagatose 6-phosphate	D-Fructose 6-phosphate; D-Fructose 6-phosphorate; D-Fructose 6-phosphoric acid; D-Fructose-6-P; D-Fructose-6-phosphate; FPC; Fru-6-P; Fructose 6-phosphate; Fructose-6-P; Fructose-6-phosphate; Fructose-6P; Neuberg ester  		None	None	None	8.355	0.054	6.044	4.265	1.141	2.91967	2.025	3.339	5.616	5.76433	5.554	3.599	2.751	4.71	
259.0983089_MZ	C11H20N2O5	Un	1.0	None	None	None	None	Putative assignment. L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	4.78867	4.439	4.76467	3.371	5.00067	5.542	5.11	5.6615	4.674	4.4165	4.11425	5.99875	2.31267	3.4595	5.34833	4.809	3.95233	7.3335	
259.0983991_MZ	C11H20N2O5	Un	1.0	None	None	None	None	Putative assignment. L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	7.801	7.1845	7.19125	7.717	7.0485	8.153	5.97075	6.4975	6.49525	7.26	6.77925	7.54875	6.90275	6.50525	6.7345	7.9875	7.272	6.3815	
259.1016212_MZ	C11H20N2O5	Un	1.0	None	None	None	None	Putative assignment. L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	4.85675	3.391	4.6635	4.4995	3.1325	4.38767	4.6095	3.88767	4.647	4.34933	4.484	3.3405	4.00775	4.35025	3.9485	3.43667	3.539	
259.1053685_MZ	C11H20N2O5	Un	1.0	None	None	None	None	L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	2.0845	1.041	2.453	1.92	2.6865	2.764	2.886	3.195	4.108	4.354	4.136	4.466	4.378	3.86433	
259.1077296_MZ	C11H20N2O5	Un	1.0	None	None	None	None	L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	5.07425	6.03	5.45875	5.3095	5.23175	6.283	5.31075	6.21575	4.91675	5.934	5.176	6.49675	6.48275	4.59075	4.7045	6.06575	5.53525	5.294	
259.1188893_MZ	C11H20N2O5	Un	1.0	None	None	None	None	L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	4.169	1.68	2.518	1.954	7.4705	4.322	4.881	2.84	4.438	2.08	4.1595	5.145	5.3395	
259.1193104_MZ	C11H20N2O5	Un	1.0	None	None	None	None	L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	6.674	5.9505	3.52475	3.73433	4.28267	4.796	7.23033	5.0485	7.7845	5.887	5.47633	3.775	4.22233	4.961	6.42967	4.1435	3.22033	8.1705	
259.1193535_MZ	C11H20N2O5	Un	1.0	None	None	None	None	L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	2.855	3.121	5.6825	3.122	2.507	7.774	4.1215	4.286	3.1125	1.886	2.006	2.928	5.378	2.775	5.217	
259.1256705_MZ	C11H20N2O5	Un	1.0	None	None	None	None	L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	4.73967	6.5195	4.76933	5.0655	6.67667	7.564	4.496	6.346	5.46575	6.42	5.05467	5.52175	7.13325	4.78333	5.9175	5.1605	6.086	5.06833	
259.1300048_MZ	C11H20N2O5	Un	1.0	None	None	None	None	L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	5.00067	4.01233	6.482	4.35375	3.4025	6.103	4.19125	5.20025	4.29675	3.85475	3.47275	5.1	4.08575	4.458	5.632	5.19725	5.57	4.233	
259.1300108_MZ	C11H20N2O5	Un	1.0	None	None	None	None	L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	5.022	4.924	6.42775	5.1175	2.308	3.364	3.82333	5.95025	4.27167	3.36175	4.417	5.76775	3.9355	4.9875	6.08025	5.063	5.47025	5.77425	
259.1305063_MZ	C11H20N2O5	Un	1.0	None	None	None	None	L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	5.7965	2.7465	5.622	2.3365	1.8185	2.065	4.009	2.4805	3.177	4.721	3.919	6.233	2.46767	5.60067	2.5255	4.96025	
259.1458317_MZ	C11H20N2O5	Un	1.0	None	None	None	None	L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	4.738	6.29325	3.2435	4.43033	5.34325	6.222	5.19275	5.1125	5.36275	4.995	6.81933	5.65675	5.85525	5.88525	3.41167	5.516	6.354	
259.1520347_MZ	C11H20N2O5	Un	1.0	None	None	None	None	L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	4.687	6.8465	2.261	2.893	4.4065	2.96675	3.0235	0.589	5.579	0.542	1.598	2.9045	3.369	4.0695	
259.1541006_MZ	C11H20N2O5	Un	1.0	None	None	None	None	L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	4.48667	3.8085	5.612	3.15	3.4095	4.807	6.478	5.60325	2.90467	4.5055	3.92567	3.971	3.25167	4.018	4.714	2.7775	3.866	4.82367	
259.1773998_MZ	C11H20N2O5	Un	1.0	None	None	None	None	Putative assignment. L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	3.8715	7.158	7.0225	5.208	5.765	4.796	4.8855	4.37033	2.959	1.903	1.26733	4.0315	4.5485	
259.1893127_MZ	C11H20N2O5	Un	1.0	None	None	None	None	Putative assignment. L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	3.34067	3.108	2.2245	4.9965	1.7175	4.578	3.49875	2.93675	3.7565	4.25075	1.82475	2.757	3.385	4.22733	2.31067	2.592	3.32075	
259.2023685_MZ	C11H20N2O5	Un	1.0	None	None	None	None	Putative assignment. L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	3.499	4.829	0.993	6.3165	4.5805	3.70167	4.9335	1.6665	3.31533	4.174	2.725	
260.0368695_MZ	C11H20N2O5_circa	Un	1.0	None	None	None	None	Provisional assignment. L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	4.803	2.655	3.881	4.007	1.085	5.04833	3.29267	3.23733	2.8365	3.5805	3.48167	3.271	1.774	4.0035	3.808	1.624	4.252	
260.0452776_MZ	C11H20N2O5_circa	Un	1.0	None	None	None	None	Provisional assignment. L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	6.461	6.72	7.20225	6.62425	6.2975	7.279	6.84825	7.285	6.28575	6.203	6.62325	7.436	6.44175	6.4825	7.333	7.34575	7.00275	6.9765	
260.0568049_MZ	C11H20N2O5_circa	Un	1.0	None	None	None	None	Provisional assignment. L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	3.263	3.38525	4.82125	3.672	3.04167	4.564	4.56775	3.18975	4.635	3.87	5.136	2.92367	3.34325	4.1875	4.6575	4.57325	4.0545	
260.0680322_MZ	C11H20N2O5_circa	Un	1.0	None	None	None	None	Provisional assignment. L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine	g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine                		None	None	None	6.5605	5.88933	6.44975	5.57525	6.38	6.689	5.5965	6.36025	6.12775	5.642	5.91175	7.7815	6.5625	5.85225	6.44125	5.92025	5.3455	5.40225	
260.1046565_MZ	C9H10O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia).	3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid                		None	None	None	6.099	6.9925	4.66	6.2555	5.401	5.469	6.872	5.44733	5.9555	5.1035	7.7815	4.822	4.926	1.806	
260.1499574_MZ	C9H10O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia).	3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid                		None	None	None	1.822	1.895	1.72367	2.68	2.305	6.2095	3.04167	5.3505	2.561	3.10333	4.329	3.361	2.94867	2.978	2.534	3.681	
260.1506500_MZ	C9H10O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia).	3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid                		None	None	None	2.098	5.113	5.737	0.279	3.80167	2.269	3.4895	3.4445	3.413	4.863	
261.0080472_MZ	C9H10O7S	Un	1.0	None	None	None	None	Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia).	3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid                		None	None	None	3.1055	2.0425	5.9275	7.121	4.464	7.437	4.0825	3.141	6.648	8.023	
261.0920549_MZ	C9H10O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia).	3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid                		None	None	None	7.0905	6.28175	6.8805	6.0065	7.8855	8.395	5.9005	7.87825	6.888	5.45175	6.936	7.097	8.0555	6.6815	6.29375	7.39375	6.65025	6.56175	
261.0929383_MZ	C9H10O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia).	3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid                		None	None	None	4.95633	3.2495	4.205	2.43	2.586	2.23725	2.196	2.97333	3.993	2.708	4.939	3.4515	3.131	2.852	1.958	2.82775	
261.1024485_MZ	C9H10O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia).	3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid                		None	None	None	3.905	5.347	4.44733	4.627	4.057	3.6965	3.90075	3.76633	4.767	4.62333	4.10367	5.4235	4.889	4.2775	4.005	4.855	5.308	
261.1146588_MZ	C9H10O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia).	3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid                		None	None	None	4.331	3.7375	3.811	4.029	3.491	6.0635	4.65667	2.97933	2.865	5.174	4.317	1.036	3.963	5.5665	0.487	3.2405	5.186	
261.1159041_MZ	C9H10O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia).	3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid                		None	None	None	4.70567	4.37167	4.68333	3.33233	5.68333	5.073	4.28033	5.51775	3.592	4.1895	5.14433	5.93175	4.1515	4.118	5.31067	3.59725	3.59675	6.007	
261.1344905_MZ	C9H10O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia).	3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid                		None	None	None	5.115	5.842	4.877	4.519	4.672	5.534	6.71125	5.806	6.21367	6.1265	5.75267	4.342	3.752	5.59233	6.39233	5.146	4.0365	6.29233	
261.1433484_MZ	C9H10O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia).	3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid                		None	None	None	8.7765	7.80575	9.481	9.29625	7.177	8.219	6.87625	8.40825	7.0285	8.33325	8.3465	8.62825	8.426	8.10325	8.8405	7.96125	9.41875	8.96225	
261.1434010_MZ	C9H10O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia).	3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid                		None	None	None	5.77367	6.7325	8.08033	7.5355	7.13033	7.841	5.759	7.202	5.60967	6.6205	7.63075	6.97775	5.53133	6.00167	6.794	6.766	5.583	6.43125	
261.1437774_MZ	C9H10O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia).	3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid                		None	None	None	9.11275	8.22875	10.0962	9.75225	7.12325	8.906	7.4605	8.80175	7.80325	8.55725	7.9805	9.2505	8.72275	8.55875	9.31575	8.4105	10.1475	8.557	
261.1553434_MZ	C9H10O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia).	3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid                		None	None	None	4.96167	4.20967	4.425	4.1865	3.76225	3.375	4.587	4.99275	4.819	4.207	5.503	4.18025	3.695	4.6615	6.299	4.6145	5.10233	5.168	
261.1613174_MZ	C9H10O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia).	3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid                		None	None	None	4.497	4.71725	3.182	3.8935	4.91175	3.1085	4.05433	3.774	3.345	4.114	5.46333	4.38233	5.01325	5.2135	3.462	5.016	5.50025	
261.1614561_MZ	C9H10O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia).	3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid                		None	None	None	4.16775	4.64	5.208	4.18667	5.676	4.387	5.1955	5.2825	3.79867	5.0215	3.6755	5.10967	5.415	4.43525	5.41775	2.98267	4.651	5.71425	
262.0571038_MZ	C9H10O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia).	3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid                		None	None	None	4.383	5.79233	4.39033	4.0555	4.89933	5.665	5.05633	5.40975	3.388	3.65475	5.046	4.852	3.56725	4.23575	4.913	4.29525	4.28733	6.08933	
262.0883811_MZ	C9H10O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia).	3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid                		None	None	None	8.4415	7.6615	7.78525	8.15975	7.94875	9.142	6.68325	7.34625	6.789	7.885	7.2625	8.36125	7.70375	7.47225	7.2625	8.74325	7.88275	7.032	
262.1661056_MZ	C9H10O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia).	3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid                		None	None	None	4.95233	5.4015	3.865	3.4415	5.57267	4.545	6.90875	5.132	6.81825	4.8725	7.142	6.03567	5.6845	4.87325	5.633	6.37175	4.814	5.505	
263.0422278_MZ	C3H8O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Glyceric acid 1,3-biphosphate or 2,3-Diphosphoglyceric acid	(2R)-2; 3-bis(phosphonooxy)-Propanoate; (2R)-2; 3-bis(phosphonooxy)-Propanoic acid; (R)-2; 3-bis(phosphonooxy)-Propanoate; (R)-2; 3-bis(phosphonooxy)-Propanoic acid; 2; 3-Bis(phosphonooxy)-Propanoate; 2; 3-Bis(phosphonooxy)-Propanoic acid; 2; 3-Bisphospho-D-glycerate; 2; 3-Bisphospho-D-glyceric acid; 2; 3-Bisphosphoglyceric acid; 2; 3-Diphospho-D-glycerate; 2; 3-Diphospho-D-glyceric acid; 2; 3-Diphospho-D-glyceric acid pentasodium salt; 2; 3-Disphospho-D-glycerate; D-Glyceric acid bis; D-Glyceric acid bis(dihydrogen phosphate); Diphosphoglycerate; Diphosphoglyceric acid; Glycerate 2; 3-diphosphate; Glyceric acid bis(dihydrogen phosphate); Glyceric acid diphosphate  		None	None	None	6.80525	6.1815	6.2925	6.1355	4.73725	6.85	5.0475	5.3145	5.2315	6.3175	5.182	6.38475	5.0235	5.403	5.46375	7.1235	5.97675	4.57325	
263.0971672_MZ	C3H8O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Glyceric acid 1,3-biphosphate or 2,3-Diphosphoglyceric acid	(2R)-2; 3-bis(phosphonooxy)-Propanoate; (2R)-2; 3-bis(phosphonooxy)-Propanoic acid; (R)-2; 3-bis(phosphonooxy)-Propanoate; (R)-2; 3-bis(phosphonooxy)-Propanoic acid; 2; 3-Bis(phosphonooxy)-Propanoate; 2; 3-Bis(phosphonooxy)-Propanoic acid; 2; 3-Bisphospho-D-glycerate; 2; 3-Bisphospho-D-glyceric acid; 2; 3-Bisphosphoglyceric acid; 2; 3-Diphospho-D-glycerate; 2; 3-Diphospho-D-glyceric acid; 2; 3-Diphospho-D-glyceric acid pentasodium salt; 2; 3-Disphospho-D-glycerate; D-Glyceric acid bis; D-Glyceric acid bis(dihydrogen phosphate); Diphosphoglycerate; Diphosphoglyceric acid; Glycerate 2; 3-diphosphate; Glyceric acid bis(dihydrogen phosphate); Glyceric acid diphosphate  		None	None	None	4.7505	5.58167	4.70175	4.7015	5.649	4.788	3.83325	5.31875	4.627	5.382	4.47225	5.207	4.98825	4.3805	5.11067	5.688	4.57433	5.161	
263.1010417_MZ	C3H8O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Glyceric acid 1,3-biphosphate or 2,3-Diphosphoglyceric acid	(2R)-2; 3-bis(phosphonooxy)-Propanoate; (2R)-2; 3-bis(phosphonooxy)-Propanoic acid; (R)-2; 3-bis(phosphonooxy)-Propanoate; (R)-2; 3-bis(phosphonooxy)-Propanoic acid; 2; 3-Bis(phosphonooxy)-Propanoate; 2; 3-Bis(phosphonooxy)-Propanoic acid; 2; 3-Bisphospho-D-glycerate; 2; 3-Bisphospho-D-glyceric acid; 2; 3-Bisphosphoglyceric acid; 2; 3-Diphospho-D-glycerate; 2; 3-Diphospho-D-glyceric acid; 2; 3-Diphospho-D-glyceric acid pentasodium salt; 2; 3-Disphospho-D-glycerate; D-Glyceric acid bis; D-Glyceric acid bis(dihydrogen phosphate); Diphosphoglycerate; Diphosphoglyceric acid; Glycerate 2; 3-diphosphate; Glyceric acid bis(dihydrogen phosphate); Glyceric acid diphosphate  		None	None	None	4.95167	5.6405	3.943	5.76	6.18433	5.11	5.142	5.7335	5.32267	6.1035	5.10433	6.1265	5.166	4.494	5.4085	4.52867	4.778	5.689	
263.1066151_MZ	C3H8O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Glyceric acid 1,3-biphosphate or 2,3-Diphosphoglyceric acid	(2R)-2; 3-bis(phosphonooxy)-Propanoate; (2R)-2; 3-bis(phosphonooxy)-Propanoic acid; (R)-2; 3-bis(phosphonooxy)-Propanoate; (R)-2; 3-bis(phosphonooxy)-Propanoic acid; 2; 3-Bis(phosphonooxy)-Propanoate; 2; 3-Bis(phosphonooxy)-Propanoic acid; 2; 3-Bisphospho-D-glycerate; 2; 3-Bisphospho-D-glyceric acid; 2; 3-Bisphosphoglyceric acid; 2; 3-Diphospho-D-glycerate; 2; 3-Diphospho-D-glyceric acid; 2; 3-Diphospho-D-glyceric acid pentasodium salt; 2; 3-Disphospho-D-glycerate; D-Glyceric acid bis; D-Glyceric acid bis(dihydrogen phosphate); Diphosphoglycerate; Diphosphoglyceric acid; Glycerate 2; 3-diphosphate; Glyceric acid bis(dihydrogen phosphate); Glyceric acid diphosphate  		None	None	None	4.71367	4.98833	4.93675	5.56967	4.659	4.261	5.054	4.65125	4.8525	5.415	5.18975	5.05933	5.70667	4.30733	5.7525	7.151	4.71833	4.675	
263.1154533_MZ	C3H8O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Glyceric acid 1,3-biphosphate or 2,3-Diphosphoglyceric acid	(2R)-2; 3-bis(phosphonooxy)-Propanoate; (2R)-2; 3-bis(phosphonooxy)-Propanoic acid; (R)-2; 3-bis(phosphonooxy)-Propanoate; (R)-2; 3-bis(phosphonooxy)-Propanoic acid; 2; 3-Bis(phosphonooxy)-Propanoate; 2; 3-Bis(phosphonooxy)-Propanoic acid; 2; 3-Bisphospho-D-glycerate; 2; 3-Bisphospho-D-glyceric acid; 2; 3-Bisphosphoglyceric acid; 2; 3-Diphospho-D-glycerate; 2; 3-Diphospho-D-glyceric acid; 2; 3-Diphospho-D-glyceric acid pentasodium salt; 2; 3-Disphospho-D-glycerate; D-Glyceric acid bis; D-Glyceric acid bis(dihydrogen phosphate); Diphosphoglycerate; Diphosphoglyceric acid; Glycerate 2; 3-diphosphate; Glyceric acid bis(dihydrogen phosphate); Glyceric acid diphosphate  		None	None	None	5.60733	5.99533	6.01133	6.32767	6.51967	7.139	4.767	6.38325	5.32167	6.17733	5.13167	5.39	6.864	4.088	6.429	4.69667	4.85125	6.4075	
263.1289545_MZ	C3H8O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Glyceric acid 1,3-biphosphate or 2,3-Diphosphoglyceric acid	(2R)-2; 3-bis(phosphonooxy)-Propanoate; (2R)-2; 3-bis(phosphonooxy)-Propanoic acid; (R)-2; 3-bis(phosphonooxy)-Propanoate; (R)-2; 3-bis(phosphonooxy)-Propanoic acid; 2; 3-Bis(phosphonooxy)-Propanoate; 2; 3-Bis(phosphonooxy)-Propanoic acid; 2; 3-Bisphospho-D-glycerate; 2; 3-Bisphospho-D-glyceric acid; 2; 3-Bisphosphoglyceric acid; 2; 3-Diphospho-D-glycerate; 2; 3-Diphospho-D-glyceric acid; 2; 3-Diphospho-D-glyceric acid pentasodium salt; 2; 3-Disphospho-D-glycerate; D-Glyceric acid bis; D-Glyceric acid bis(dihydrogen phosphate); Diphosphoglycerate; Diphosphoglyceric acid; Glycerate 2; 3-diphosphate; Glyceric acid bis(dihydrogen phosphate); Glyceric acid diphosphate  		None	None	None	4.595	4.361	3.83267	3.8995	3.9475	5.815	3.68825	6.145	3.92367	4.4855	5.07333	5.1295	3.12867	3.233	6.04933	5.908	4.4	6.3945	
263.1312334_MZ	C3H8O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Glyceric acid 1,3-biphosphate or 2,3-Diphosphoglyceric acid	(2R)-2; 3-bis(phosphonooxy)-Propanoate; (2R)-2; 3-bis(phosphonooxy)-Propanoic acid; (R)-2; 3-bis(phosphonooxy)-Propanoate; (R)-2; 3-bis(phosphonooxy)-Propanoic acid; 2; 3-Bis(phosphonooxy)-Propanoate; 2; 3-Bis(phosphonooxy)-Propanoic acid; 2; 3-Bisphospho-D-glycerate; 2; 3-Bisphospho-D-glyceric acid; 2; 3-Bisphosphoglyceric acid; 2; 3-Diphospho-D-glycerate; 2; 3-Diphospho-D-glyceric acid; 2; 3-Diphospho-D-glyceric acid pentasodium salt; 2; 3-Disphospho-D-glycerate; D-Glyceric acid bis; D-Glyceric acid bis(dihydrogen phosphate); Diphosphoglycerate; Diphosphoglyceric acid; Glycerate 2; 3-diphosphate; Glyceric acid bis(dihydrogen phosphate); Glyceric acid diphosphate  		None	None	None	7.3115	5.43875	6.5045	8.18667	6.76175	7.159	6.2555	6.582	6.5955	6.005	6.8485	7.20875	6.20775	7.20775	6.49333	6.9015	5.9075	6.55725	
263.1402889_MZ	C3H8O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Glyceric acid 1,3-biphosphate or 2,3-Diphosphoglyceric acid	(2R)-2; 3-bis(phosphonooxy)-Propanoate; (2R)-2; 3-bis(phosphonooxy)-Propanoic acid; (R)-2; 3-bis(phosphonooxy)-Propanoate; (R)-2; 3-bis(phosphonooxy)-Propanoic acid; 2; 3-Bis(phosphonooxy)-Propanoate; 2; 3-Bis(phosphonooxy)-Propanoic acid; 2; 3-Bisphospho-D-glycerate; 2; 3-Bisphospho-D-glyceric acid; 2; 3-Bisphosphoglyceric acid; 2; 3-Diphospho-D-glycerate; 2; 3-Diphospho-D-glyceric acid; 2; 3-Diphospho-D-glyceric acid pentasodium salt; 2; 3-Disphospho-D-glycerate; D-Glyceric acid bis; D-Glyceric acid bis(dihydrogen phosphate); Diphosphoglycerate; Diphosphoglyceric acid; Glycerate 2; 3-diphosphate; Glyceric acid bis(dihydrogen phosphate); Glyceric acid diphosphate  		None	None	None	6.698	7.1735	7.65825	7.777	7.4435	6.841	6.9355	6.51125	6.87025	7.7125	8.54125	6.32575	7.0125	6.96575	7.03025	6.30525	5.824	8.04275	
263.1576254_MZ	C3H8O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Glyceric acid 1,3-biphosphate or 2,3-Diphosphoglyceric acid	(2R)-2; 3-bis(phosphonooxy)-Propanoate; (2R)-2; 3-bis(phosphonooxy)-Propanoic acid; (R)-2; 3-bis(phosphonooxy)-Propanoate; (R)-2; 3-bis(phosphonooxy)-Propanoic acid; 2; 3-Bis(phosphonooxy)-Propanoate; 2; 3-Bis(phosphonooxy)-Propanoic acid; 2; 3-Bisphospho-D-glycerate; 2; 3-Bisphospho-D-glyceric acid; 2; 3-Bisphosphoglyceric acid; 2; 3-Diphospho-D-glycerate; 2; 3-Diphospho-D-glyceric acid; 2; 3-Diphospho-D-glyceric acid pentasodium salt; 2; 3-Disphospho-D-glycerate; D-Glyceric acid bis; D-Glyceric acid bis(dihydrogen phosphate); Diphosphoglycerate; Diphosphoglyceric acid; Glycerate 2; 3-diphosphate; Glyceric acid bis(dihydrogen phosphate); Glyceric acid diphosphate  		None	None	None	3.04633	1.9575	3.76633	3.774	2.758	6.957	3.0465	3.678	2.806	4.244	6.08067	3.21067	4.70975	5.01525	3.889	1.864	3.775	2.93575	
264.0902344_MZ	C3H8O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Glyceric acid 1,3-biphosphate or 2,3-Diphosphoglyceric acid	(2R)-2; 3-bis(phosphonooxy)-Propanoate; (2R)-2; 3-bis(phosphonooxy)-Propanoic acid; (R)-2; 3-bis(phosphonooxy)-Propanoate; (R)-2; 3-bis(phosphonooxy)-Propanoic acid; 2; 3-Bis(phosphonooxy)-Propanoate; 2; 3-Bis(phosphonooxy)-Propanoic acid; 2; 3-Bisphospho-D-glycerate; 2; 3-Bisphospho-D-glyceric acid; 2; 3-Bisphosphoglyceric acid; 2; 3-Diphospho-D-glycerate; 2; 3-Diphospho-D-glyceric acid; 2; 3-Diphospho-D-glyceric acid pentasodium salt; 2; 3-Disphospho-D-glycerate; D-Glyceric acid bis; D-Glyceric acid bis(dihydrogen phosphate); Diphosphoglycerate; Diphosphoglyceric acid; Glycerate 2; 3-diphosphate; Glyceric acid bis(dihydrogen phosphate); Glyceric acid diphosphate  		None	None	None	3.6655	4.1815	1.41267	3.0535	5.01275	3.49	1.423	3.77825	3.7325	3.5275	2.759	5.19167	4.9735	2.47033	3.0185	5.23233	5.903	2.5875	
264.1227791_MZ	C3H8O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Glyceric acid 1,3-biphosphate or 2,3-Diphosphoglyceric acid	(2R)-2; 3-bis(phosphonooxy)-Propanoate; (2R)-2; 3-bis(phosphonooxy)-Propanoic acid; (R)-2; 3-bis(phosphonooxy)-Propanoate; (R)-2; 3-bis(phosphonooxy)-Propanoic acid; 2; 3-Bis(phosphonooxy)-Propanoate; 2; 3-Bis(phosphonooxy)-Propanoic acid; 2; 3-Bisphospho-D-glycerate; 2; 3-Bisphospho-D-glyceric acid; 2; 3-Bisphosphoglyceric acid; 2; 3-Diphospho-D-glycerate; 2; 3-Diphospho-D-glyceric acid; 2; 3-Diphospho-D-glyceric acid pentasodium salt; 2; 3-Disphospho-D-glycerate; D-Glyceric acid bis; D-Glyceric acid bis(dihydrogen phosphate); Diphosphoglycerate; Diphosphoglyceric acid; Glycerate 2; 3-diphosphate; Glyceric acid bis(dihydrogen phosphate); Glyceric acid diphosphate  		None	None	None	6.10025	6.91025	5.1995	6.09075	7.09275	6.041	6.755	5.37375	6.102	5.71	5.847	7.02275	6.49925	6.624	6.97175	6.06525	5.32067	6.8085	
265.0819170_MZ	C9H14N2O6	Un	1.0	None	None	None	None	5,6-Dihydrouridine or L-alpha-Aspartyl-L-hydroxyproline	5; 6-Dihydrouridine; Dihydro-1-b-D-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydro-1-beta-delta-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrouridine		None	None	None	8.19275	8.103	10.5955	9.3145	8.10425	9.502	7.73525	8.044	7.85125	9.07775	8.10925	9.441	8.54425	7.20275	8.5605	8.29475	9.94675	8.63275	
265.0836509_MZ	C9H14N2O6	Un	1.0	None	None	None	None	5,6-Dihydrouridine or L-alpha-Aspartyl-L-hydroxyproline	5; 6-Dihydrouridine; Dihydro-1-b-D-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydro-1-beta-delta-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrouridine		None	None	None	2.374	3.571	1.543	4.6565	3.784	2.61933	2.79433	3.919	2.94567	4.967	3.632	4.688	5.191	4.484	
265.0911968_MZ	C9H14N2O6	Un	1.0	None	None	None	None	5,6-Dihydrouridine or L-alpha-Aspartyl-L-hydroxyproline	5; 6-Dihydrouridine; Dihydro-1-b-D-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydro-1-beta-delta-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrouridine		None	None	None	5.026	5.652	3.57967	4.7345	5.76167	2.793	3.94425	3.788	4.23633	5.1525	4.844	4.52375	5.068	3.91267	6.0245	4.6385	5.143	5.033	
265.1054615_MZ	C9H14N2O6	Un	1.0	None	None	None	None	5,6-Dihydrouridine or L-alpha-Aspartyl-L-hydroxyproline	5; 6-Dihydrouridine; Dihydro-1-b-D-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydro-1-beta-delta-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrouridine		None	None	None	9.22675	8.74125	8.996	9.25825	8.72375	11.375	8.65	9.8145	9.0805	8.5595	9.42375	9.24425	8.6635	9.30225	9.6805	8.76125	8.69875	8.94	
265.1110473_MZ	C9H14N2O6	Un	1.0	None	None	None	None	Putative assignment. 5,6-Dihydrouridine or L-alpha-Aspartyl-L-hydroxyproline	5; 6-Dihydrouridine; Dihydro-1-b-D-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydro-1-beta-delta-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrouridine		None	None	None	6.36475	4.25675	5.81275	6.40067	5.5125	6.854	5.931	6.2	5.50225	4.53875	6.559	6.15667	5.6085	5.871	6.05675	5.8115	5.37325	5.14775	
265.1125447_MZ	C9H14N2O6	Un	1.0	None	None	None	None	Putative assignment. 5,6-Dihydrouridine or L-alpha-Aspartyl-L-hydroxyproline	5; 6-Dihydrouridine; Dihydro-1-b-D-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydro-1-beta-delta-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrouridine		None	None	None	5.66175	6.5455	6.9655	7.519	8.45533	7.779	6.10375	7.52925	6.4605	6.52075	5.9305	7.272	7.304	5.9275	5.464	6.606	6.76725	6.6705	
265.1419429_MZ	C9H14N2O6	Un	1.0	None	None	None	None	Putative assignment. 5,6-Dihydrouridine or L-alpha-Aspartyl-L-hydroxyproline	5; 6-Dihydrouridine; Dihydro-1-b-D-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydro-1-beta-delta-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrouridine		None	None	None	6.98425	7.4345	7.58375	6.43875	7.29825	7.968	7.11375	7.87725	6.83975	7.6225	7.4815	8.27225	5.98225	7.42825	7.72075	7.19325	7.00525	6.771	
265.1427010_MZ	C9H14N2O6	Un	1.0	None	None	None	None	Putative assignment. 5,6-Dihydrouridine or L-alpha-Aspartyl-L-hydroxyproline	5; 6-Dihydrouridine; Dihydro-1-b-D-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydro-1-beta-delta-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrouridine		None	None	None	6.108	5.552	6.45975	6.24767	6.35475	5.486	6.37575	6.84175	6.491	5.479	7.06325	7.084	6.053	7.39975	7.42375	6.17075	5.773	6.85875	
265.1446209_MZ	C9H14N2O6	Un	1.0	None	None	None	None	Putative assignment. 5,6-Dihydrouridine or L-alpha-Aspartyl-L-hydroxyproline	5; 6-Dihydrouridine; Dihydro-1-b-D-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydro-1-beta-delta-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrouridine		None	None	None	5.229	4.9115	5.269	3.855	4.34	5.933	5.816	3.096	4.2385	5.21167	4.97025	2.5315	3.40467	7.2555	4.924	3.282	6.2175	
265.1454131_MZ	C9H14N2O6	Un	1.0	None	None	None	None	Putative assignment. 5,6-Dihydrouridine or L-alpha-Aspartyl-L-hydroxyproline	5; 6-Dihydrouridine; Dihydro-1-b-D-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydro-1-beta-delta-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrouridine		None	None	None	2.828	2.815	1.523	3.7605	1.723	2.2725	2.475	5.76833	2.6385	3.525	
265.1456828_MZ	C9H14N2O6	Un	1.0	None	None	None	None	Putative assignment. 5,6-Dihydrouridine or L-alpha-Aspartyl-L-hydroxyproline	5; 6-Dihydrouridine; Dihydro-1-b-D-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydro-1-beta-delta-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrouridine		None	None	None	3.92433	2.15	3.857	5.1405	4.727	4.365	3.86	2.451	3.72367	6.54	1.32	5.4175	4.324	2.7165	3.0605	
265.1483331_MZ	C9H14N2O6	Un	1.0	None	None	None	None	Putative assignment. 5,6-Dihydrouridine or L-alpha-Aspartyl-L-hydroxyproline	5; 6-Dihydrouridine; Dihydro-1-b-D-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydro-1-beta-delta-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrouridine		None	None	None	8.11325	7.20825	7.782	7.29025	7.35175	8.25	7.12475	8.2945	6.748	7.38725	7.25825	8.29175	6.844	7.1005	7.66075	8.70125	7.199	7.5555	
265.1739818_MZ	C9H14N2O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 5,6-Dihydrouridine or L-alpha-Aspartyl-L-hydroxyproline	5; 6-Dihydrouridine; Dihydro-1-b-D-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydro-1-beta-delta-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrouridine		None	None	None	2.425	1.891	3.26	2.745	1.25775	2.715	2.682	2.961	2.752	3.861	4.43267	2.143	2.75675	2.45675	3.50775	3.7435	3.2215	
266.0790969_MZ	C10H13N5O4 of C9H17NO8	Un	1.0	None	None	None	None	Adenosine or Deoxyguanosine or Neuraminic acid	1-(6-Amino-9H-purin-9-yl)-1-deoxy-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-beta-delta-Ribofuranose; 6-Amino-9beta-D-ribofuranosyl-9H-purine; 6-Amino-9beta-delta-ribofuranosyl-9H-purine; 9-beta-D-Arabinofuranosyladenine; 9-beta-D-Ribofuranosidoadenine; 9-beta-D-Ribofuranosyl-9H-purin-6-amine; 9-beta-D-Ribofuranosyladenine; 9-beta-delta-Arabinofuranosyladenine; 9-beta-delta-Ribofuranosidoadenine; 9-beta-delta-Ribofuranosyl-9H-purin-6-amine; 9-beta-delta-Ribofuranosyladenine; 9beta-D-ribofuranosyl-9H-Purin-6-amine; 9beta-D-Ribofuranosyladenine; 9beta-delta-ribofuranosyl-9H-Purin-6-amine; 9beta-delta-Ribofuranosyladenine; Adenine nucleoside; Adenine riboside; Adenine-9beta-D-Ribofuranoside; Adenine-9beta-delta-Ribofuranoside; Adenocard; Adenocor; Adenoscan; Adenosin; b-D-Adenosine; beta-Adenosine; beta-D-Adenosine; beta-delta-Adenosine; Boniton; Myocol; Nucleocardyl; Sandesin		None	None	None	5.269	5.3345	4.4175	5.209	3.805	4.221	5.5045	6.314	4.779	3.9775	5.82	3.813	3.7155	4.6655	4.69333	2.8945	4.1	5.879	
266.0896239_MZ	C10H13N5O4 of C9H17NO8	Un	1.0	None	None	None	None	Adenosine or Deoxyguanosine or Neuraminic acid	1-(6-Amino-9H-purin-9-yl)-1-deoxy-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-beta-delta-Ribofuranose; 6-Amino-9beta-D-ribofuranosyl-9H-purine; 6-Amino-9beta-delta-ribofuranosyl-9H-purine; 9-beta-D-Arabinofuranosyladenine; 9-beta-D-Ribofuranosidoadenine; 9-beta-D-Ribofuranosyl-9H-purin-6-amine; 9-beta-D-Ribofuranosyladenine; 9-beta-delta-Arabinofuranosyladenine; 9-beta-delta-Ribofuranosidoadenine; 9-beta-delta-Ribofuranosyl-9H-purin-6-amine; 9-beta-delta-Ribofuranosyladenine; 9beta-D-ribofuranosyl-9H-Purin-6-amine; 9beta-D-Ribofuranosyladenine; 9beta-delta-ribofuranosyl-9H-Purin-6-amine; 9beta-delta-Ribofuranosyladenine; Adenine nucleoside; Adenine riboside; Adenine-9beta-D-Ribofuranoside; Adenine-9beta-delta-Ribofuranoside; Adenocard; Adenocor; Adenoscan; Adenosin; b-D-Adenosine; beta-Adenosine; beta-D-Adenosine; beta-delta-Adenosine; Boniton; Myocol; Nucleocardyl; Sandesin		None	None	None	5.446	7.868	9.561	7.33233	5.652	5.676	2.631	5.522	7.33	9.0385	7.716	4.31	7.5825	7.089	6.53	7.86	7.66375	4.648	
266.1727329_MZ	C10H13N5O4 of C9H17NO8_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine or Deoxyguanosine or Neuraminic acid	1-(6-Amino-9H-purin-9-yl)-1-deoxy-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-beta-delta-Ribofuranose; 6-Amino-9beta-D-ribofuranosyl-9H-purine; 6-Amino-9beta-delta-ribofuranosyl-9H-purine; 9-beta-D-Arabinofuranosyladenine; 9-beta-D-Ribofuranosidoadenine; 9-beta-D-Ribofuranosyl-9H-purin-6-amine; 9-beta-D-Ribofuranosyladenine; 9-beta-delta-Arabinofuranosyladenine; 9-beta-delta-Ribofuranosidoadenine; 9-beta-delta-Ribofuranosyl-9H-purin-6-amine; 9-beta-delta-Ribofuranosyladenine; 9beta-D-ribofuranosyl-9H-Purin-6-amine; 9beta-D-Ribofuranosyladenine; 9beta-delta-ribofuranosyl-9H-Purin-6-amine; 9beta-delta-Ribofuranosyladenine; Adenine nucleoside; Adenine riboside; Adenine-9beta-D-Ribofuranoside; Adenine-9beta-delta-Ribofuranoside; Adenocard; Adenocor; Adenoscan; Adenosin; b-D-Adenosine; beta-Adenosine; beta-D-Adenosine; beta-delta-Adenosine; Boniton; Myocol; Nucleocardyl; Sandesin		None	None	None	8.63675	8.11425	8.122	8.43425	8.2885	8.775	7.505	7.715	7.86975	8.26	7.66875	8.67175	7.94225	7.901	7.7075	8.98025	8.49175	7.6765	
267.0435831_MZ	C10H12N4O5	Un	1.0	None	None	None	None	Putative assignment. Inosine or Allopurinol riboside or Arabinosylhypoxanthine	(-)-Inosine; 1; 9-Dihydro-9-b-D-ribofuranosyl-6H-Purin-6-one; 1; 9-Dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one; 1; 9-Dihydro-9-beta-delta-ribofuranosyl-6H-purin-6-one; 9-b-D-Ribofuranosyl-Hypoxanthine; 9-b-D-Ribofuranosylhypoxanthine; 9-beta-D-Ribofuranosyl-Hypoxanthine; 9-beta-D-Ribofuranosylhypoxanthine; 9-beta-delta-Ribofuranosyl-Hypoxanthine; 9-beta-delta-Ribofuranosylhypoxanthine; 9beta-D-Ribofuranosylhypoxanthine; 9beta-delta-Ribofuranosylhypoxanthine; Atorel; beta-D-Ribofuranoside hypoxanthine-9; beta-delta-Ribofuranoside hypoxanthine-9; beta-Inosine; HXR; Hypoxanthine 9-beta-D-ribofuranoside; Hypoxanthine 9-beta-delta-ribofuranoside; Hypoxanthine D-riboside; Hypoxanthine nucleoside; Hypoxanthine ribonucleoside; Hypoxanthine riboside; Hypoxanthine-9 beta-D-Ribofuranoside; Hypoxanthine-9 beta-delta-Ribofuranoside; Hypoxanthine-9-beta-D-ribofuranoside; Hypoxanthine-9-beta-delta-ribofuranoside; Hypoxanthine-9-D-ribofuranoside; Hypoxanthine-9-delta-ribofuranoside; Hypoxanthine-ribose; Hypoxanthosine; Indole-3-carboxaldehyde; Ino; Inosie; Iso-prinosine		None	None	None	2.1125	5.003	1.41367	4.9185	2.288	1.4985	0.202	1.706	2.168	0.682	1.005	0.826	
267.0607016_MZ	C10H12N4O5	Un	1.0	None	None	None	None	Inosine or Allopurinol riboside or Arabinosylhypoxanthine	(-)-Inosine; 1; 9-Dihydro-9-b-D-ribofuranosyl-6H-Purin-6-one; 1; 9-Dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one; 1; 9-Dihydro-9-beta-delta-ribofuranosyl-6H-purin-6-one; 9-b-D-Ribofuranosyl-Hypoxanthine; 9-b-D-Ribofuranosylhypoxanthine; 9-beta-D-Ribofuranosyl-Hypoxanthine; 9-beta-D-Ribofuranosylhypoxanthine; 9-beta-delta-Ribofuranosyl-Hypoxanthine; 9-beta-delta-Ribofuranosylhypoxanthine; 9beta-D-Ribofuranosylhypoxanthine; 9beta-delta-Ribofuranosylhypoxanthine; Atorel; beta-D-Ribofuranoside hypoxanthine-9; beta-delta-Ribofuranoside hypoxanthine-9; beta-Inosine; HXR; Hypoxanthine 9-beta-D-ribofuranoside; Hypoxanthine 9-beta-delta-ribofuranoside; Hypoxanthine D-riboside; Hypoxanthine nucleoside; Hypoxanthine ribonucleoside; Hypoxanthine riboside; Hypoxanthine-9 beta-D-Ribofuranoside; Hypoxanthine-9 beta-delta-Ribofuranoside; Hypoxanthine-9-beta-D-ribofuranoside; Hypoxanthine-9-beta-delta-ribofuranoside; Hypoxanthine-9-D-ribofuranoside; Hypoxanthine-9-delta-ribofuranoside; Hypoxanthine-ribose; Hypoxanthosine; Indole-3-carboxaldehyde; Ino; Inosie; Iso-prinosine		None	None	None	7.20567	5.606	9.934	8.6895	5.39875	9.611	5.94925	6.896	7.03067	6.47575	6.4255	7.3445	5.87075	4.64275	5.85725	7.32975	8.4275	6.38525	
267.0612006_MZ	C10H12N4O5	Un	1.0	None	None	None	None	Inosine or Allopurinol riboside or Arabinosylhypoxanthine	(-)-Inosine; 1; 9-Dihydro-9-b-D-ribofuranosyl-6H-Purin-6-one; 1; 9-Dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one; 1; 9-Dihydro-9-beta-delta-ribofuranosyl-6H-purin-6-one; 9-b-D-Ribofuranosyl-Hypoxanthine; 9-b-D-Ribofuranosylhypoxanthine; 9-beta-D-Ribofuranosyl-Hypoxanthine; 9-beta-D-Ribofuranosylhypoxanthine; 9-beta-delta-Ribofuranosyl-Hypoxanthine; 9-beta-delta-Ribofuranosylhypoxanthine; 9beta-D-Ribofuranosylhypoxanthine; 9beta-delta-Ribofuranosylhypoxanthine; Atorel; beta-D-Ribofuranoside hypoxanthine-9; beta-delta-Ribofuranoside hypoxanthine-9; beta-Inosine; HXR; Hypoxanthine 9-beta-D-ribofuranoside; Hypoxanthine 9-beta-delta-ribofuranoside; Hypoxanthine D-riboside; Hypoxanthine nucleoside; Hypoxanthine ribonucleoside; Hypoxanthine riboside; Hypoxanthine-9 beta-D-Ribofuranoside; Hypoxanthine-9 beta-delta-Ribofuranoside; Hypoxanthine-9-beta-D-ribofuranoside; Hypoxanthine-9-beta-delta-ribofuranoside; Hypoxanthine-9-D-ribofuranoside; Hypoxanthine-9-delta-ribofuranoside; Hypoxanthine-ribose; Hypoxanthosine; Indole-3-carboxaldehyde; Ino; Inosie; Iso-prinosine		None	None	None	6.33125	7.22533	5.088	6.311	7.1305	5.958	5.852	6.82875	5.91	5.894	5.93575	6.69275	7.294	6.2235	6.2455	5.41533	5.83975	7.0225	
267.0735752_MZ	C10H12N4O5	Un	1.0	None	None	None	None	Inosine or Allopurinol riboside or Arabinosylhypoxanthine	(-)-Inosine; 1; 9-Dihydro-9-b-D-ribofuranosyl-6H-Purin-6-one; 1; 9-Dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one; 1; 9-Dihydro-9-beta-delta-ribofuranosyl-6H-purin-6-one; 9-b-D-Ribofuranosyl-Hypoxanthine; 9-b-D-Ribofuranosylhypoxanthine; 9-beta-D-Ribofuranosyl-Hypoxanthine; 9-beta-D-Ribofuranosylhypoxanthine; 9-beta-delta-Ribofuranosyl-Hypoxanthine; 9-beta-delta-Ribofuranosylhypoxanthine; 9beta-D-Ribofuranosylhypoxanthine; 9beta-delta-Ribofuranosylhypoxanthine; Atorel; beta-D-Ribofuranoside hypoxanthine-9; beta-delta-Ribofuranoside hypoxanthine-9; beta-Inosine; HXR; Hypoxanthine 9-beta-D-ribofuranoside; Hypoxanthine 9-beta-delta-ribofuranoside; Hypoxanthine D-riboside; Hypoxanthine nucleoside; Hypoxanthine ribonucleoside; Hypoxanthine riboside; Hypoxanthine-9 beta-D-Ribofuranoside; Hypoxanthine-9 beta-delta-Ribofuranoside; Hypoxanthine-9-beta-D-ribofuranoside; Hypoxanthine-9-beta-delta-ribofuranoside; Hypoxanthine-9-D-ribofuranoside; Hypoxanthine-9-delta-ribofuranoside; Hypoxanthine-ribose; Hypoxanthosine; Indole-3-carboxaldehyde; Ino; Inosie; Iso-prinosine		None	None	None	4.35567	6.625	6.504	7.6095	4.041	5.739	4.2615	6.82175	5.9675	7.7065	4.605	2.896	4.57925	5.042	7.211	2.781	6.401	4.97675	
267.0742215_MZ	C10H12N4O5	Un	1.0	None	None	None	None	Inosine or Allopurinol riboside or Arabinosylhypoxanthine	(-)-Inosine; 1; 9-Dihydro-9-b-D-ribofuranosyl-6H-Purin-6-one; 1; 9-Dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one; 1; 9-Dihydro-9-beta-delta-ribofuranosyl-6H-purin-6-one; 9-b-D-Ribofuranosyl-Hypoxanthine; 9-b-D-Ribofuranosylhypoxanthine; 9-beta-D-Ribofuranosyl-Hypoxanthine; 9-beta-D-Ribofuranosylhypoxanthine; 9-beta-delta-Ribofuranosyl-Hypoxanthine; 9-beta-delta-Ribofuranosylhypoxanthine; 9beta-D-Ribofuranosylhypoxanthine; 9beta-delta-Ribofuranosylhypoxanthine; Atorel; beta-D-Ribofuranoside hypoxanthine-9; beta-delta-Ribofuranoside hypoxanthine-9; beta-Inosine; HXR; Hypoxanthine 9-beta-D-ribofuranoside; Hypoxanthine 9-beta-delta-ribofuranoside; Hypoxanthine D-riboside; Hypoxanthine nucleoside; Hypoxanthine ribonucleoside; Hypoxanthine riboside; Hypoxanthine-9 beta-D-Ribofuranoside; Hypoxanthine-9 beta-delta-Ribofuranoside; Hypoxanthine-9-beta-D-ribofuranoside; Hypoxanthine-9-beta-delta-ribofuranoside; Hypoxanthine-9-D-ribofuranoside; Hypoxanthine-9-delta-ribofuranoside; Hypoxanthine-ribose; Hypoxanthosine; Indole-3-carboxaldehyde; Ino; Inosie; Iso-prinosine		None	None	None	5.73425	4.7605	6.47567	4.22625	5.73075	3.161	5.5485	8.04125	5.0745	6.265	5.328	6.36233	6.25267	6.174	7.8295	3.75667	5.07375	8.102	
267.0913014_MZ	C13H16N2O3	Un	1.0	None	None	None	None	Melatonin is a hormone that is metabolized by cytochrome P450 (CYP) 1A2 to its main primary metabolite 6-hydroxymelatonin. (PMID 11452239).	Lopac-H-0627                 		None	None	None	4.8625	4.64833	4.102	3.415	5.786	4.076	6.00375	5.52075	4.80025	4.73475	5.1835	4.4355	4.53375	5.49725	6.5675	5.5595	4.18833	6.37425	
267.1195024_MZ	C13H16N2O3	Un	1.0	None	None	None	None	Melatonin is a hormone that is metabolized by cytochrome P450 (CYP) 1A2 to its main primary metabolite 6-hydroxymelatonin. (PMID 11452239).	Lopac-H-0627                 		None	None	None	7.2095	7.48567	5.0445	7.807	6.332	7.623	5.606	5.84425	5.31933	7.115	7.129	7.0065	5.79133	4.9325	6.68267	6.153	5.3275	6.19167	
267.1225747_MZ	C13H16N2O3	Un	1.0	None	None	None	None	Melatonin is a hormone that is metabolized by cytochrome P450 (CYP) 1A2 to its main primary metabolite 6-hydroxymelatonin. (PMID 11452239).	Lopac-H-0627                 		None	None	None	7.209	7.48333	4.842	7.1335	5.32375	7.306	5.3355	6.09225	6.75033	6.8465	5.33575	6.4305	5.889	5.43875	6.31767	5.73325	4.9645	6.485	
267.1228646_MZ	C13H16N2O3	Un	1.0	None	None	None	None	Melatonin is a hormone that is metabolized by cytochrome P450 (CYP) 1A2 to its main primary metabolite 6-hydroxymelatonin. (PMID 11452239).	Lopac-H-0627                 		None	None	None	6.0005	6.23567	6.20733	5.86133	5.57075	6.338	5.911	5.994	5.102	5.851	5.75175	5.999	5.29175	5.76825	6.341	5.343	5.60033	6.062	
267.1256803_MZ	C13H16N2O3	Un	1.0	None	None	None	None	Melatonin is a hormone that is metabolized by cytochrome P450 (CYP) 1A2 to its main primary metabolite 6-hydroxymelatonin. (PMID 11452239).	Lopac-H-0627                 		None	None	None	7.31525	6.20775	7.47875	8.19825	6.759	6.71	7.57525	7.215	6.56675	6.2245	6.95425	7.481	6.551	6.75775	7.28275	8.04625	6.5165	7.00125	
267.1346819_MZ	C13H16N2O3	Un	1.0	None	None	None	None	Putative assignment. Melatonin is a hormone that is metabolized by cytochrome P450 (CYP) 1A2 to its main primary metabolite 6-hydroxymelatonin. (PMID 11452239).	Lopac-H-0627                 		None	None	None	7.7395	7.03133	8.61975	8.54275	5.88475	8.49	7.38475	8.06025	6.0965	5.65275	6.443	6.554	8.26625	5.05433	6.84	6.048	5.94133	4.94133	
267.1584009_MZ	C13H16N2O3	Un	1.0	None	None	None	None	Putative assignment. Melatonin is a hormone that is metabolized by cytochrome P450 (CYP) 1A2 to its main primary metabolite 6-hydroxymelatonin. (PMID 11452239).	Lopac-H-0627                 		None	None	None	3.114	2.464	3.3595	4.05333	3.458	4.356	2.1595	2.5795	4.633	4.95275	3.499	4.9515	3.889	3.4215	4.2825	
267.1608111_MZ	C13H16N2O3	Un	1.0	None	None	None	None	Putative assignment. Melatonin is a hormone that is metabolized by cytochrome P450 (CYP) 1A2 to its main primary metabolite 6-hydroxymelatonin. (PMID 11452239).	Lopac-H-0627                 		None	None	None	3.7495	2.709	3.6365	3.63867	3.8195	3.977	2.297	1.77	4.542	4.96275	1.778	5.08	4.511	5.54	3.837	
267.1715692_MZ	C13H16N2O3	Un	1.0	None	None	None	None	Putative assignment. Melatonin is a hormone that is metabolized by cytochrome P450 (CYP) 1A2 to its main primary metabolite 6-hydroxymelatonin. (PMID 11452239).	Lopac-H-0627                 		None	None	None	8.18025	8.31275	10.704	7.43425	8.5095	10.336	7.3025	8.31525	9.1815	7.82075	6.75025	7.8075	9.16025	6.9725	6.14825	10.2942	9.4915	4.837	
267.2320910_MZ	C18H36O	Un	1.0	None	None	None	None	Putative assignment. Stearaldehyde or octadecanal is a normal long chain fatty aldehyde that can be found in total lipid extracts of muscle tissue. Stearaldehyde can also be found in the plasma of patients with Sjogren-Larsson syndrome. Sjogren-Larsson syndrome (SLS) is an autosomal recessively inherited neurocutaneous disorder caused by a deficiency of the microsomal enzyme fatty aldehyde dehydrogenase (FALDH). (PMID 14564703, 11408337). Octadecanal is often used as the substrate of choice to test FALDH activity in patients suspected of having Sjogren-Larsson syndrome.	1-Octadecanal; N-Octadecanal; Octadecanal; Octadecyl aldehyde; Stearaldehyde; Stearyl aldehyde  		None	None	None	5.265	7.41	3.733	4.065	2.827	2.717	3.062	4.729	5.151	4.104	6.936	1.433	6.147	1.461	4.253	
268.0607965_MZ	C18H36O_circa	Un	1.0	None	None	None	None	Provisional assignment. Stearaldehyde or octadecanal is a normal long chain fatty aldehyde that can be found in total lipid extracts of muscle tissue. Stearaldehyde can also be found in the plasma of patients with Sjogren-Larsson syndrome. Sjogren-Larsson syndrome (SLS) is an autosomal recessively inherited neurocutaneous disorder caused by a deficiency of the microsomal enzyme fatty aldehyde dehydrogenase (FALDH). (PMID 14564703, 11408337). Octadecanal is often used as the substrate of choice to test FALDH activity in patients suspected of having Sjogren-Larsson syndrome.	1-Octadecanal; N-Octadecanal; Octadecanal; Octadecyl aldehyde; Stearaldehyde; Stearyl aldehyde  		None	None	None	4.06167	2.8335	5.44375	5.62633	2.497	0.006	5.04733	4.15725	3.154	4.87525	3.06275	2.497	3.0395	4.452	4.911	5.32167	4.93825	3.409	
268.0962198_MZ	C18H36O_circa	Un	1.0	None	None	None	None	Provisional assignment. Stearaldehyde or octadecanal is a normal long chain fatty aldehyde that can be found in total lipid extracts of muscle tissue. Stearaldehyde can also be found in the plasma of patients with Sjogren-Larsson syndrome. Sjogren-Larsson syndrome (SLS) is an autosomal recessively inherited neurocutaneous disorder caused by a deficiency of the microsomal enzyme fatty aldehyde dehydrogenase (FALDH). (PMID 14564703, 11408337). Octadecanal is often used as the substrate of choice to test FALDH activity in patients suspected of having Sjogren-Larsson syndrome.	1-Octadecanal; N-Octadecanal; Octadecanal; Octadecyl aldehyde; Stearaldehyde; Stearyl aldehyde  		None	None	None	7.51875	8.21775	8.84875	8.3025	8.895	10.02	7.79975	9.3825	7.9535	8.87325	8.09175	8.3565	9.4985	7.29925	7.53375	8.4725	8.51025	7.62625	
269.0459748_MZ	C18H25NO_circa	Un	1.0	None	None	None	None	Provisional assignment. Dextromethorphan is an antitussive drug that is found in many over-the-counter cold and cough preparations, usually in the form of dextromethorphan hydrobromide. Dextromethorphan is a salt of the methyl ether dextrorotatory isomer of levorphanol, a narcotic analgesic. Dextromethorphan occurs as white crystals, is sparingly soluble in water, and freely soluble in alcohol. The drug is dextrorotatory in water (at 20 degrees Celsius, Sodium D-line) with a specific rotation of +27.6 degrees. Following oral administration, dextromethorphan is rapidly absorbed from the gastrointestinal tract, where it enters the bloodstream and crosses the blood-brain barrier. Dextromethorphan shows high affinity binding to several regions of the brain, including the medullary cough center. The first-pass through the hepatic portal vein results in some of the drug being metabolized into an active metabolite of dextromethorphan, dextrorphan, the 3-hydroxy derivative of dextromethorphan. The therapeutic activity of dextromethorphan is believed to be caused by both the drug and this metabolite. Dextromethorphan is predominantly metabolized by the liver, by various hepatic enzymes. Through various pathways, the drug undergoes (O-demethylation (which produces dextrorphan), N-demethylation, and partial conjugation with glucuronic acid and sulfate ions. The inactive metabolite (+)-3-hydroxy-N-methylmorphinan is formed as a product of DXM metabolism by these pathways. One well known metabolic catalyst involved is a specific cytochrome P450 enzyme known as 2D6, or CYP2D6. A significant portion of the population has a functional deficiency in this enzyme (and are known as poor CYP2D6 metabolizers). As CYP2D6 is the primary metabolic pathway in the inactivation of dextromethorphan, the duration of action and effects of dextromethorphan are significantly increased in such poor metabolizers. Deaths and hospitalizations have been reported in recreational use by poor CYP2D6 metabolizers. -- Wikipedia. This compound is an NMDA receptor antagonist (receptors, N-methyl-D-aspartate) and acts as a non-competitive channel blocker. It is also used to study the involvement of glutamate receptors in neurotoxicity. [PubChem]	Robitussin Pediatric Cough; Triaminic; Bayer Select Flu Relief; Bayer Select Head & Chest Cold; Bayer Select Night Time Cold; Benylin DM; Benylin DM (TN); Cerose-DM; Chloraseptic DM; Contac Day & Night Cold/Flu Day Caplets; Contac Jr. Non-drowsy Formula; Contac Nighttime Cold Medicine; Contac Severe Cold Formula Maximum Strength; Contac Severe Cold Formula Non-Drowsy; Coricidin Syrup; Cough-X; D-Methorphan; D-Methorphan Hydrobromide; delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano [Dcit]; Dextromethorfan [Czech]; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextromethorphan hydrobromide monohydrate; Dextromethorphan hydrobromide OROS Tablets; Dextromethorphan hydrobromide [BAN:JAN]; Dextrometorfano [INN-Spanish]; Dextrometorphan; Dextromorphan; Dexyromethorphan; Dimacol; Dimetapp DM		None	None	None	4.037	6.363	7.827	2.858	4.886	3.05	3.101	2.198	2.736	6.485	2.667	
269.0635837_MZ	C18H25NO_circa	Un	1.0	None	None	None	None	Provisional assignment. Dextromethorphan is an antitussive drug that is found in many over-the-counter cold and cough preparations, usually in the form of dextromethorphan hydrobromide. Dextromethorphan is a salt of the methyl ether dextrorotatory isomer of levorphanol, a narcotic analgesic. Dextromethorphan occurs as white crystals, is sparingly soluble in water, and freely soluble in alcohol. The drug is dextrorotatory in water (at 20 degrees Celsius, Sodium D-line) with a specific rotation of +27.6 degrees. Following oral administration, dextromethorphan is rapidly absorbed from the gastrointestinal tract, where it enters the bloodstream and crosses the blood-brain barrier. Dextromethorphan shows high affinity binding to several regions of the brain, including the medullary cough center. The first-pass through the hepatic portal vein results in some of the drug being metabolized into an active metabolite of dextromethorphan, dextrorphan, the 3-hydroxy derivative of dextromethorphan. The therapeutic activity of dextromethorphan is believed to be caused by both the drug and this metabolite. Dextromethorphan is predominantly metabolized by the liver, by various hepatic enzymes. Through various pathways, the drug undergoes (O-demethylation (which produces dextrorphan), N-demethylation, and partial conjugation with glucuronic acid and sulfate ions. The inactive metabolite (+)-3-hydroxy-N-methylmorphinan is formed as a product of DXM metabolism by these pathways. One well known metabolic catalyst involved is a specific cytochrome P450 enzyme known as 2D6, or CYP2D6. A significant portion of the population has a functional deficiency in this enzyme (and are known as poor CYP2D6 metabolizers). As CYP2D6 is the primary metabolic pathway in the inactivation of dextromethorphan, the duration of action and effects of dextromethorphan are significantly increased in such poor metabolizers. Deaths and hospitalizations have been reported in recreational use by poor CYP2D6 metabolizers. -- Wikipedia. This compound is an NMDA receptor antagonist (receptors, N-methyl-D-aspartate) and acts as a non-competitive channel blocker. It is also used to study the involvement of glutamate receptors in neurotoxicity. [PubChem]	Robitussin Pediatric Cough; Triaminic; Bayer Select Flu Relief; Bayer Select Head & Chest Cold; Bayer Select Night Time Cold; Benylin DM; Benylin DM (TN); Cerose-DM; Chloraseptic DM; Contac Day & Night Cold/Flu Day Caplets; Contac Jr. Non-drowsy Formula; Contac Nighttime Cold Medicine; Contac Severe Cold Formula Maximum Strength; Contac Severe Cold Formula Non-Drowsy; Coricidin Syrup; Cough-X; D-Methorphan; D-Methorphan Hydrobromide; delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano [Dcit]; Dextromethorfan [Czech]; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextromethorphan hydrobromide monohydrate; Dextromethorphan hydrobromide OROS Tablets; Dextromethorphan hydrobromide [BAN:JAN]; Dextrometorfano [INN-Spanish]; Dextrometorphan; Dextromorphan; Dexyromethorphan; Dimacol; Dimetapp DM		None	None	None	7.45575	6.76025	8.29	6.11925	5.36675	9.341	6.2845	6.76675	6.26425	6.0465	5.97325	6.88675	5.43475	6.91575	6.27125	5.969	6.1615	4.5365	
269.1108649_MZ	C18H25NO_circa	Un	1.0	None	None	None	None	Provisional assignment. Dextromethorphan is an antitussive drug that is found in many over-the-counter cold and cough preparations, usually in the form of dextromethorphan hydrobromide. Dextromethorphan is a salt of the methyl ether dextrorotatory isomer of levorphanol, a narcotic analgesic. Dextromethorphan occurs as white crystals, is sparingly soluble in water, and freely soluble in alcohol. The drug is dextrorotatory in water (at 20 degrees Celsius, Sodium D-line) with a specific rotation of +27.6 degrees. Following oral administration, dextromethorphan is rapidly absorbed from the gastrointestinal tract, where it enters the bloodstream and crosses the blood-brain barrier. Dextromethorphan shows high affinity binding to several regions of the brain, including the medullary cough center. The first-pass through the hepatic portal vein results in some of the drug being metabolized into an active metabolite of dextromethorphan, dextrorphan, the 3-hydroxy derivative of dextromethorphan. The therapeutic activity of dextromethorphan is believed to be caused by both the drug and this metabolite. Dextromethorphan is predominantly metabolized by the liver, by various hepatic enzymes. Through various pathways, the drug undergoes (O-demethylation (which produces dextrorphan), N-demethylation, and partial conjugation with glucuronic acid and sulfate ions. The inactive metabolite (+)-3-hydroxy-N-methylmorphinan is formed as a product of DXM metabolism by these pathways. One well known metabolic catalyst involved is a specific cytochrome P450 enzyme known as 2D6, or CYP2D6. A significant portion of the population has a functional deficiency in this enzyme (and are known as poor CYP2D6 metabolizers). As CYP2D6 is the primary metabolic pathway in the inactivation of dextromethorphan, the duration of action and effects of dextromethorphan are significantly increased in such poor metabolizers. Deaths and hospitalizations have been reported in recreational use by poor CYP2D6 metabolizers. -- Wikipedia. This compound is an NMDA receptor antagonist (receptors, N-methyl-D-aspartate) and acts as a non-competitive channel blocker. It is also used to study the involvement of glutamate receptors in neurotoxicity. [PubChem]	Robitussin Pediatric Cough; Triaminic; Bayer Select Flu Relief; Bayer Select Head & Chest Cold; Bayer Select Night Time Cold; Benylin DM; Benylin DM (TN); Cerose-DM; Chloraseptic DM; Contac Day & Night Cold/Flu Day Caplets; Contac Jr. Non-drowsy Formula; Contac Nighttime Cold Medicine; Contac Severe Cold Formula Maximum Strength; Contac Severe Cold Formula Non-Drowsy; Coricidin Syrup; Cough-X; D-Methorphan; D-Methorphan Hydrobromide; delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano [Dcit]; Dextromethorfan [Czech]; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextromethorphan hydrobromide monohydrate; Dextromethorphan hydrobromide OROS Tablets; Dextromethorphan hydrobromide [BAN:JAN]; Dextrometorfano [INN-Spanish]; Dextrometorphan; Dextromorphan; Dexyromethorphan; Dimacol; Dimetapp DM		None	None	None	8.03975	7.30625	7.3485	7.7475	7.38875	8.044	7.261	7.67975	6.695	7.03125	7.59825	7.742	6.545	7.05	7.711	7.38925	7.132	7.368	
269.1297304_MZ	C18H25NO_circa	Un	1.0	None	None	None	None	Provisional assignment. Dextromethorphan is an antitussive drug that is found in many over-the-counter cold and cough preparations, usually in the form of dextromethorphan hydrobromide. Dextromethorphan is a salt of the methyl ether dextrorotatory isomer of levorphanol, a narcotic analgesic. Dextromethorphan occurs as white crystals, is sparingly soluble in water, and freely soluble in alcohol. The drug is dextrorotatory in water (at 20 degrees Celsius, Sodium D-line) with a specific rotation of +27.6 degrees. Following oral administration, dextromethorphan is rapidly absorbed from the gastrointestinal tract, where it enters the bloodstream and crosses the blood-brain barrier. Dextromethorphan shows high affinity binding to several regions of the brain, including the medullary cough center. The first-pass through the hepatic portal vein results in some of the drug being metabolized into an active metabolite of dextromethorphan, dextrorphan, the 3-hydroxy derivative of dextromethorphan. The therapeutic activity of dextromethorphan is believed to be caused by both the drug and this metabolite. Dextromethorphan is predominantly metabolized by the liver, by various hepatic enzymes. Through various pathways, the drug undergoes (O-demethylation (which produces dextrorphan), N-demethylation, and partial conjugation with glucuronic acid and sulfate ions. The inactive metabolite (+)-3-hydroxy-N-methylmorphinan is formed as a product of DXM metabolism by these pathways. One well known metabolic catalyst involved is a specific cytochrome P450 enzyme known as 2D6, or CYP2D6. A significant portion of the population has a functional deficiency in this enzyme (and are known as poor CYP2D6 metabolizers). As CYP2D6 is the primary metabolic pathway in the inactivation of dextromethorphan, the duration of action and effects of dextromethorphan are significantly increased in such poor metabolizers. Deaths and hospitalizations have been reported in recreational use by poor CYP2D6 metabolizers. -- Wikipedia. This compound is an NMDA receptor antagonist (receptors, N-methyl-D-aspartate) and acts as a non-competitive channel blocker. It is also used to study the involvement of glutamate receptors in neurotoxicity. [PubChem]	Robitussin Pediatric Cough; Triaminic; Bayer Select Flu Relief; Bayer Select Head & Chest Cold; Bayer Select Night Time Cold; Benylin DM; Benylin DM (TN); Cerose-DM; Chloraseptic DM; Contac Day & Night Cold/Flu Day Caplets; Contac Jr. Non-drowsy Formula; Contac Nighttime Cold Medicine; Contac Severe Cold Formula Maximum Strength; Contac Severe Cold Formula Non-Drowsy; Coricidin Syrup; Cough-X; D-Methorphan; D-Methorphan Hydrobromide; delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano [Dcit]; Dextromethorfan [Czech]; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextromethorphan hydrobromide monohydrate; Dextromethorphan hydrobromide OROS Tablets; Dextromethorphan hydrobromide [BAN:JAN]; Dextrometorfano [INN-Spanish]; Dextrometorphan; Dextromorphan; Dexyromethorphan; Dimacol; Dimetapp DM		None	None	None	4.66425	5.32467	5.51867	4.2275	5.20933	5.138	4.0035	5.6225	4.31333	4.673	3.45467	5.391	6.4485	4.6395	5.716	5.295	4.35567	4.41333	
269.1383859_MZ	C18H25NO_circa	Un	1.0	None	None	None	None	Provisional assignment. Dextromethorphan is an antitussive drug that is found in many over-the-counter cold and cough preparations, usually in the form of dextromethorphan hydrobromide. Dextromethorphan is a salt of the methyl ether dextrorotatory isomer of levorphanol, a narcotic analgesic. Dextromethorphan occurs as white crystals, is sparingly soluble in water, and freely soluble in alcohol. The drug is dextrorotatory in water (at 20 degrees Celsius, Sodium D-line) with a specific rotation of +27.6 degrees. Following oral administration, dextromethorphan is rapidly absorbed from the gastrointestinal tract, where it enters the bloodstream and crosses the blood-brain barrier. Dextromethorphan shows high affinity binding to several regions of the brain, including the medullary cough center. The first-pass through the hepatic portal vein results in some of the drug being metabolized into an active metabolite of dextromethorphan, dextrorphan, the 3-hydroxy derivative of dextromethorphan. The therapeutic activity of dextromethorphan is believed to be caused by both the drug and this metabolite. Dextromethorphan is predominantly metabolized by the liver, by various hepatic enzymes. Through various pathways, the drug undergoes (O-demethylation (which produces dextrorphan), N-demethylation, and partial conjugation with glucuronic acid and sulfate ions. The inactive metabolite (+)-3-hydroxy-N-methylmorphinan is formed as a product of DXM metabolism by these pathways. One well known metabolic catalyst involved is a specific cytochrome P450 enzyme known as 2D6, or CYP2D6. A significant portion of the population has a functional deficiency in this enzyme (and are known as poor CYP2D6 metabolizers). As CYP2D6 is the primary metabolic pathway in the inactivation of dextromethorphan, the duration of action and effects of dextromethorphan are significantly increased in such poor metabolizers. Deaths and hospitalizations have been reported in recreational use by poor CYP2D6 metabolizers. -- Wikipedia. This compound is an NMDA receptor antagonist (receptors, N-methyl-D-aspartate) and acts as a non-competitive channel blocker. It is also used to study the involvement of glutamate receptors in neurotoxicity. [PubChem]	Robitussin Pediatric Cough; Triaminic; Bayer Select Flu Relief; Bayer Select Head & Chest Cold; Bayer Select Night Time Cold; Benylin DM; Benylin DM (TN); Cerose-DM; Chloraseptic DM; Contac Day & Night Cold/Flu Day Caplets; Contac Jr. Non-drowsy Formula; Contac Nighttime Cold Medicine; Contac Severe Cold Formula Maximum Strength; Contac Severe Cold Formula Non-Drowsy; Coricidin Syrup; Cough-X; D-Methorphan; D-Methorphan Hydrobromide; delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano [Dcit]; Dextromethorfan [Czech]; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextromethorphan hydrobromide monohydrate; Dextromethorphan hydrobromide OROS Tablets; Dextromethorphan hydrobromide [BAN:JAN]; Dextrometorfano [INN-Spanish]; Dextrometorphan; Dextromorphan; Dexyromethorphan; Dimacol; Dimetapp DM		None	None	None	10.8153	10.2353	10.9613	10.5995	10.041	10.792	11.339	10.4825	10.5107	10.251	10.6517	10.1193	9.7845	10.402	10.7218	10.3865	10.1407	10.525	
269.1387024_MZ	C18H25NO_circa	Un	1.0	None	None	None	None	Provisional assignment. Dextromethorphan is an antitussive drug that is found in many over-the-counter cold and cough preparations, usually in the form of dextromethorphan hydrobromide. Dextromethorphan is a salt of the methyl ether dextrorotatory isomer of levorphanol, a narcotic analgesic. Dextromethorphan occurs as white crystals, is sparingly soluble in water, and freely soluble in alcohol. The drug is dextrorotatory in water (at 20 degrees Celsius, Sodium D-line) with a specific rotation of +27.6 degrees. Following oral administration, dextromethorphan is rapidly absorbed from the gastrointestinal tract, where it enters the bloodstream and crosses the blood-brain barrier. Dextromethorphan shows high affinity binding to several regions of the brain, including the medullary cough center. The first-pass through the hepatic portal vein results in some of the drug being metabolized into an active metabolite of dextromethorphan, dextrorphan, the 3-hydroxy derivative of dextromethorphan. The therapeutic activity of dextromethorphan is believed to be caused by both the drug and this metabolite. Dextromethorphan is predominantly metabolized by the liver, by various hepatic enzymes. Through various pathways, the drug undergoes (O-demethylation (which produces dextrorphan), N-demethylation, and partial conjugation with glucuronic acid and sulfate ions. The inactive metabolite (+)-3-hydroxy-N-methylmorphinan is formed as a product of DXM metabolism by these pathways. One well known metabolic catalyst involved is a specific cytochrome P450 enzyme known as 2D6, or CYP2D6. A significant portion of the population has a functional deficiency in this enzyme (and are known as poor CYP2D6 metabolizers). As CYP2D6 is the primary metabolic pathway in the inactivation of dextromethorphan, the duration of action and effects of dextromethorphan are significantly increased in such poor metabolizers. Deaths and hospitalizations have been reported in recreational use by poor CYP2D6 metabolizers. -- Wikipedia. This compound is an NMDA receptor antagonist (receptors, N-methyl-D-aspartate) and acts as a non-competitive channel blocker. It is also used to study the involvement of glutamate receptors in neurotoxicity. [PubChem]	Robitussin Pediatric Cough; Triaminic; Bayer Select Flu Relief; Bayer Select Head & Chest Cold; Bayer Select Night Time Cold; Benylin DM; Benylin DM (TN); Cerose-DM; Chloraseptic DM; Contac Day & Night Cold/Flu Day Caplets; Contac Jr. Non-drowsy Formula; Contac Nighttime Cold Medicine; Contac Severe Cold Formula Maximum Strength; Contac Severe Cold Formula Non-Drowsy; Coricidin Syrup; Cough-X; D-Methorphan; D-Methorphan Hydrobromide; delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano [Dcit]; Dextromethorfan [Czech]; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextromethorphan hydrobromide monohydrate; Dextromethorphan hydrobromide OROS Tablets; Dextromethorphan hydrobromide [BAN:JAN]; Dextrometorfano [INN-Spanish]; Dextrometorphan; Dextromorphan; Dexyromethorphan; Dimacol; Dimetapp DM		None	None	None	3.1095	0.405	3.596	2.91	0.099	5.627	2.96867	2.162	4.728	4.37	4.957	4.779	2.079	4.049	
269.1462960_MZ	C18H25NO_circa	Un	1.0	None	None	None	None	Provisional assignment. Dextromethorphan is an antitussive drug that is found in many over-the-counter cold and cough preparations, usually in the form of dextromethorphan hydrobromide. Dextromethorphan is a salt of the methyl ether dextrorotatory isomer of levorphanol, a narcotic analgesic. Dextromethorphan occurs as white crystals, is sparingly soluble in water, and freely soluble in alcohol. The drug is dextrorotatory in water (at 20 degrees Celsius, Sodium D-line) with a specific rotation of +27.6 degrees. Following oral administration, dextromethorphan is rapidly absorbed from the gastrointestinal tract, where it enters the bloodstream and crosses the blood-brain barrier. Dextromethorphan shows high affinity binding to several regions of the brain, including the medullary cough center. The first-pass through the hepatic portal vein results in some of the drug being metabolized into an active metabolite of dextromethorphan, dextrorphan, the 3-hydroxy derivative of dextromethorphan. The therapeutic activity of dextromethorphan is believed to be caused by both the drug and this metabolite. Dextromethorphan is predominantly metabolized by the liver, by various hepatic enzymes. Through various pathways, the drug undergoes (O-demethylation (which produces dextrorphan), N-demethylation, and partial conjugation with glucuronic acid and sulfate ions. The inactive metabolite (+)-3-hydroxy-N-methylmorphinan is formed as a product of DXM metabolism by these pathways. One well known metabolic catalyst involved is a specific cytochrome P450 enzyme known as 2D6, or CYP2D6. A significant portion of the population has a functional deficiency in this enzyme (and are known as poor CYP2D6 metabolizers). As CYP2D6 is the primary metabolic pathway in the inactivation of dextromethorphan, the duration of action and effects of dextromethorphan are significantly increased in such poor metabolizers. Deaths and hospitalizations have been reported in recreational use by poor CYP2D6 metabolizers. -- Wikipedia. This compound is an NMDA receptor antagonist (receptors, N-methyl-D-aspartate) and acts as a non-competitive channel blocker. It is also used to study the involvement of glutamate receptors in neurotoxicity. [PubChem]	Robitussin Pediatric Cough; Triaminic; Bayer Select Flu Relief; Bayer Select Head & Chest Cold; Bayer Select Night Time Cold; Benylin DM; Benylin DM (TN); Cerose-DM; Chloraseptic DM; Contac Day & Night Cold/Flu Day Caplets; Contac Jr. Non-drowsy Formula; Contac Nighttime Cold Medicine; Contac Severe Cold Formula Maximum Strength; Contac Severe Cold Formula Non-Drowsy; Coricidin Syrup; Cough-X; D-Methorphan; D-Methorphan Hydrobromide; delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano [Dcit]; Dextromethorfan [Czech]; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextromethorphan hydrobromide monohydrate; Dextromethorphan hydrobromide OROS Tablets; Dextromethorphan hydrobromide [BAN:JAN]; Dextrometorfano [INN-Spanish]; Dextrometorphan; Dextromorphan; Dexyromethorphan; Dimacol; Dimetapp DM		None	None	None	3.9355	4.5355	3.19333	4.4005	3.472	4.513	4.174	3.853	3.9055	3.71667	3.357	3.184	3.6035	4.2335	3.073	3.326	4.207	
269.1756174_MZ	C18H25NO_circa	Un	1.0	None	None	None	None	Provisional assignment. Dextromethorphan is an antitussive drug that is found in many over-the-counter cold and cough preparations, usually in the form of dextromethorphan hydrobromide. Dextromethorphan is a salt of the methyl ether dextrorotatory isomer of levorphanol, a narcotic analgesic. Dextromethorphan occurs as white crystals, is sparingly soluble in water, and freely soluble in alcohol. The drug is dextrorotatory in water (at 20 degrees Celsius, Sodium D-line) with a specific rotation of +27.6 degrees. Following oral administration, dextromethorphan is rapidly absorbed from the gastrointestinal tract, where it enters the bloodstream and crosses the blood-brain barrier. Dextromethorphan shows high affinity binding to several regions of the brain, including the medullary cough center. The first-pass through the hepatic portal vein results in some of the drug being metabolized into an active metabolite of dextromethorphan, dextrorphan, the 3-hydroxy derivative of dextromethorphan. The therapeutic activity of dextromethorphan is believed to be caused by both the drug and this metabolite. Dextromethorphan is predominantly metabolized by the liver, by various hepatic enzymes. Through various pathways, the drug undergoes (O-demethylation (which produces dextrorphan), N-demethylation, and partial conjugation with glucuronic acid and sulfate ions. The inactive metabolite (+)-3-hydroxy-N-methylmorphinan is formed as a product of DXM metabolism by these pathways. One well known metabolic catalyst involved is a specific cytochrome P450 enzyme known as 2D6, or CYP2D6. A significant portion of the population has a functional deficiency in this enzyme (and are known as poor CYP2D6 metabolizers). As CYP2D6 is the primary metabolic pathway in the inactivation of dextromethorphan, the duration of action and effects of dextromethorphan are significantly increased in such poor metabolizers. Deaths and hospitalizations have been reported in recreational use by poor CYP2D6 metabolizers. -- Wikipedia. This compound is an NMDA receptor antagonist (receptors, N-methyl-D-aspartate) and acts as a non-competitive channel blocker. It is also used to study the involvement of glutamate receptors in neurotoxicity. [PubChem]	Robitussin Pediatric Cough; Triaminic; Bayer Select Flu Relief; Bayer Select Head & Chest Cold; Bayer Select Night Time Cold; Benylin DM; Benylin DM (TN); Cerose-DM; Chloraseptic DM; Contac Day & Night Cold/Flu Day Caplets; Contac Jr. Non-drowsy Formula; Contac Nighttime Cold Medicine; Contac Severe Cold Formula Maximum Strength; Contac Severe Cold Formula Non-Drowsy; Coricidin Syrup; Cough-X; D-Methorphan; D-Methorphan Hydrobromide; delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano [Dcit]; Dextromethorfan [Czech]; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextromethorphan hydrobromide monohydrate; Dextromethorphan hydrobromide OROS Tablets; Dextromethorphan hydrobromide [BAN:JAN]; Dextrometorfano [INN-Spanish]; Dextrometorphan; Dextromorphan; Dexyromethorphan; Dimacol; Dimetapp DM		None	None	None	6.109	6.26	6.757	6.8215	6.82775	7.226	6.2075	6.17275	6.0645	6.029	6.3465	6.6215	5.88325	5.75225	5.71625	7.32025	6.6295	6.16675	
269.1760693_MZ	C18H25NO_circa	Un	1.0	None	None	None	None	Provisional assignment. Dextromethorphan is an antitussive drug that is found in many over-the-counter cold and cough preparations, usually in the form of dextromethorphan hydrobromide. Dextromethorphan is a salt of the methyl ether dextrorotatory isomer of levorphanol, a narcotic analgesic. Dextromethorphan occurs as white crystals, is sparingly soluble in water, and freely soluble in alcohol. The drug is dextrorotatory in water (at 20 degrees Celsius, Sodium D-line) with a specific rotation of +27.6 degrees. Following oral administration, dextromethorphan is rapidly absorbed from the gastrointestinal tract, where it enters the bloodstream and crosses the blood-brain barrier. Dextromethorphan shows high affinity binding to several regions of the brain, including the medullary cough center. The first-pass through the hepatic portal vein results in some of the drug being metabolized into an active metabolite of dextromethorphan, dextrorphan, the 3-hydroxy derivative of dextromethorphan. The therapeutic activity of dextromethorphan is believed to be caused by both the drug and this metabolite. Dextromethorphan is predominantly metabolized by the liver, by various hepatic enzymes. Through various pathways, the drug undergoes (O-demethylation (which produces dextrorphan), N-demethylation, and partial conjugation with glucuronic acid and sulfate ions. The inactive metabolite (+)-3-hydroxy-N-methylmorphinan is formed as a product of DXM metabolism by these pathways. One well known metabolic catalyst involved is a specific cytochrome P450 enzyme known as 2D6, or CYP2D6. A significant portion of the population has a functional deficiency in this enzyme (and are known as poor CYP2D6 metabolizers). As CYP2D6 is the primary metabolic pathway in the inactivation of dextromethorphan, the duration of action and effects of dextromethorphan are significantly increased in such poor metabolizers. Deaths and hospitalizations have been reported in recreational use by poor CYP2D6 metabolizers. -- Wikipedia. This compound is an NMDA receptor antagonist (receptors, N-methyl-D-aspartate) and acts as a non-competitive channel blocker. It is also used to study the involvement of glutamate receptors in neurotoxicity. [PubChem]	Robitussin Pediatric Cough; Triaminic; Bayer Select Flu Relief; Bayer Select Head & Chest Cold; Bayer Select Night Time Cold; Benylin DM; Benylin DM (TN); Cerose-DM; Chloraseptic DM; Contac Day & Night Cold/Flu Day Caplets; Contac Jr. Non-drowsy Formula; Contac Nighttime Cold Medicine; Contac Severe Cold Formula Maximum Strength; Contac Severe Cold Formula Non-Drowsy; Coricidin Syrup; Cough-X; D-Methorphan; D-Methorphan Hydrobromide; delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano [Dcit]; Dextromethorfan [Czech]; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextromethorphan hydrobromide monohydrate; Dextromethorphan hydrobromide OROS Tablets; Dextromethorphan hydrobromide [BAN:JAN]; Dextrometorfano [INN-Spanish]; Dextrometorphan; Dextromorphan; Dexyromethorphan; Dimacol; Dimetapp DM		None	None	None	7.80825	8.51825	6.525	8.733	7.54075	8.585	7.449	9.63025	7.73925	9.164	6.54	8.73775	6.31875	7.02225	7.45733	6.69675	4.93075	7.56567	
269.2488551_MZ	C18H25NO_circa	Un	1.0	None	None	None	None	Provisional assignment. Dextromethorphan is an antitussive drug that is found in many over-the-counter cold and cough preparations, usually in the form of dextromethorphan hydrobromide. Dextromethorphan is a salt of the methyl ether dextrorotatory isomer of levorphanol, a narcotic analgesic. Dextromethorphan occurs as white crystals, is sparingly soluble in water, and freely soluble in alcohol. The drug is dextrorotatory in water (at 20 degrees Celsius, Sodium D-line) with a specific rotation of +27.6 degrees. Following oral administration, dextromethorphan is rapidly absorbed from the gastrointestinal tract, where it enters the bloodstream and crosses the blood-brain barrier. Dextromethorphan shows high affinity binding to several regions of the brain, including the medullary cough center. The first-pass through the hepatic portal vein results in some of the drug being metabolized into an active metabolite of dextromethorphan, dextrorphan, the 3-hydroxy derivative of dextromethorphan. The therapeutic activity of dextromethorphan is believed to be caused by both the drug and this metabolite. Dextromethorphan is predominantly metabolized by the liver, by various hepatic enzymes. Through various pathways, the drug undergoes (O-demethylation (which produces dextrorphan), N-demethylation, and partial conjugation with glucuronic acid and sulfate ions. The inactive metabolite (+)-3-hydroxy-N-methylmorphinan is formed as a product of DXM metabolism by these pathways. One well known metabolic catalyst involved is a specific cytochrome P450 enzyme known as 2D6, or CYP2D6. A significant portion of the population has a functional deficiency in this enzyme (and are known as poor CYP2D6 metabolizers). As CYP2D6 is the primary metabolic pathway in the inactivation of dextromethorphan, the duration of action and effects of dextromethorphan are significantly increased in such poor metabolizers. Deaths and hospitalizations have been reported in recreational use by poor CYP2D6 metabolizers. -- Wikipedia. This compound is an NMDA receptor antagonist (receptors, N-methyl-D-aspartate) and acts as a non-competitive channel blocker. It is also used to study the involvement of glutamate receptors in neurotoxicity. [PubChem]	Robitussin Pediatric Cough; Triaminic; Bayer Select Flu Relief; Bayer Select Head & Chest Cold; Bayer Select Night Time Cold; Benylin DM; Benylin DM (TN); Cerose-DM; Chloraseptic DM; Contac Day & Night Cold/Flu Day Caplets; Contac Jr. Non-drowsy Formula; Contac Nighttime Cold Medicine; Contac Severe Cold Formula Maximum Strength; Contac Severe Cold Formula Non-Drowsy; Coricidin Syrup; Cough-X; D-Methorphan; D-Methorphan Hydrobromide; delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano [Dcit]; Dextromethorfan [Czech]; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextromethorphan hydrobromide monohydrate; Dextromethorphan hydrobromide OROS Tablets; Dextromethorphan hydrobromide [BAN:JAN]; Dextrometorfano [INN-Spanish]; Dextrometorphan; Dextromorphan; Dexyromethorphan; Dimacol; Dimetapp DM		None	None	None	5.5315	4.732	3.32433	4.657	2.96725	3.82633	3.6765	2.92125	5.5045	4.022	5.02033	2.3605	2.701	3.927	6.145	4.245	3.28267	
270.0968792_MZ	C18H25NO_circa	Un	1.0	None	None	None	None	Provisional assignment. Dextromethorphan is an antitussive drug that is found in many over-the-counter cold and cough preparations, usually in the form of dextromethorphan hydrobromide. Dextromethorphan is a salt of the methyl ether dextrorotatory isomer of levorphanol, a narcotic analgesic. Dextromethorphan occurs as white crystals, is sparingly soluble in water, and freely soluble in alcohol. The drug is dextrorotatory in water (at 20 degrees Celsius, Sodium D-line) with a specific rotation of +27.6 degrees. Following oral administration, dextromethorphan is rapidly absorbed from the gastrointestinal tract, where it enters the bloodstream and crosses the blood-brain barrier. Dextromethorphan shows high affinity binding to several regions of the brain, including the medullary cough center. The first-pass through the hepatic portal vein results in some of the drug being metabolized into an active metabolite of dextromethorphan, dextrorphan, the 3-hydroxy derivative of dextromethorphan. The therapeutic activity of dextromethorphan is believed to be caused by both the drug and this metabolite. Dextromethorphan is predominantly metabolized by the liver, by various hepatic enzymes. Through various pathways, the drug undergoes (O-demethylation (which produces dextrorphan), N-demethylation, and partial conjugation with glucuronic acid and sulfate ions. The inactive metabolite (+)-3-hydroxy-N-methylmorphinan is formed as a product of DXM metabolism by these pathways. One well known metabolic catalyst involved is a specific cytochrome P450 enzyme known as 2D6, or CYP2D6. A significant portion of the population has a functional deficiency in this enzyme (and are known as poor CYP2D6 metabolizers). As CYP2D6 is the primary metabolic pathway in the inactivation of dextromethorphan, the duration of action and effects of dextromethorphan are significantly increased in such poor metabolizers. Deaths and hospitalizations have been reported in recreational use by poor CYP2D6 metabolizers. -- Wikipedia. This compound is an NMDA receptor antagonist (receptors, N-methyl-D-aspartate) and acts as a non-competitive channel blocker. It is also used to study the involvement of glutamate receptors in neurotoxicity. [PubChem]	Robitussin Pediatric Cough; Triaminic; Bayer Select Flu Relief; Bayer Select Head & Chest Cold; Bayer Select Night Time Cold; Benylin DM; Benylin DM (TN); Cerose-DM; Chloraseptic DM; Contac Day & Night Cold/Flu Day Caplets; Contac Jr. Non-drowsy Formula; Contac Nighttime Cold Medicine; Contac Severe Cold Formula Maximum Strength; Contac Severe Cold Formula Non-Drowsy; Coricidin Syrup; Cough-X; D-Methorphan; D-Methorphan Hydrobromide; delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano [Dcit]; Dextromethorfan [Czech]; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextromethorphan hydrobromide monohydrate; Dextromethorphan hydrobromide OROS Tablets; Dextromethorphan hydrobromide [BAN:JAN]; Dextrometorfano [INN-Spanish]; Dextrometorphan; Dextromorphan; Dexyromethorphan; Dimacol; Dimetapp DM		None	None	None	8.03625	8.09125	9.37125	8.855	9.21	10.938	8.47875	9.47475	9.01425	9.0655	8.42725	9.199	10.2507	7.08725	8.6865	9.214	9.61525	7.31275	
270.0992190_MZ	C18H25NO_circa	Un	1.0	None	None	None	None	Provisional assignment. Dextromethorphan is an antitussive drug that is found in many over-the-counter cold and cough preparations, usually in the form of dextromethorphan hydrobromide. Dextromethorphan is a salt of the methyl ether dextrorotatory isomer of levorphanol, a narcotic analgesic. Dextromethorphan occurs as white crystals, is sparingly soluble in water, and freely soluble in alcohol. The drug is dextrorotatory in water (at 20 degrees Celsius, Sodium D-line) with a specific rotation of +27.6 degrees. Following oral administration, dextromethorphan is rapidly absorbed from the gastrointestinal tract, where it enters the bloodstream and crosses the blood-brain barrier. Dextromethorphan shows high affinity binding to several regions of the brain, including the medullary cough center. The first-pass through the hepatic portal vein results in some of the drug being metabolized into an active metabolite of dextromethorphan, dextrorphan, the 3-hydroxy derivative of dextromethorphan. The therapeutic activity of dextromethorphan is believed to be caused by both the drug and this metabolite. Dextromethorphan is predominantly metabolized by the liver, by various hepatic enzymes. Through various pathways, the drug undergoes (O-demethylation (which produces dextrorphan), N-demethylation, and partial conjugation with glucuronic acid and sulfate ions. The inactive metabolite (+)-3-hydroxy-N-methylmorphinan is formed as a product of DXM metabolism by these pathways. One well known metabolic catalyst involved is a specific cytochrome P450 enzyme known as 2D6, or CYP2D6. A significant portion of the population has a functional deficiency in this enzyme (and are known as poor CYP2D6 metabolizers). As CYP2D6 is the primary metabolic pathway in the inactivation of dextromethorphan, the duration of action and effects of dextromethorphan are significantly increased in such poor metabolizers. Deaths and hospitalizations have been reported in recreational use by poor CYP2D6 metabolizers. -- Wikipedia. This compound is an NMDA receptor antagonist (receptors, N-methyl-D-aspartate) and acts as a non-competitive channel blocker. It is also used to study the involvement of glutamate receptors in neurotoxicity. [PubChem]	Robitussin Pediatric Cough; Triaminic; Bayer Select Flu Relief; Bayer Select Head & Chest Cold; Bayer Select Night Time Cold; Benylin DM; Benylin DM (TN); Cerose-DM; Chloraseptic DM; Contac Day & Night Cold/Flu Day Caplets; Contac Jr. Non-drowsy Formula; Contac Nighttime Cold Medicine; Contac Severe Cold Formula Maximum Strength; Contac Severe Cold Formula Non-Drowsy; Coricidin Syrup; Cough-X; D-Methorphan; D-Methorphan Hydrobromide; delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano [Dcit]; Dextromethorfan [Czech]; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextromethorphan hydrobromide monohydrate; Dextromethorphan hydrobromide OROS Tablets; Dextromethorphan hydrobromide [BAN:JAN]; Dextrometorfano [INN-Spanish]; Dextrometorphan; Dextromorphan; Dexyromethorphan; Dimacol; Dimetapp DM		None	None	None	5.608	7.80267	6.7665	6.9535	7.95	9.158	7.62475	8.0985	7.02225	6.551	6.37525	7.5035	7.8895	5.355	5.23525	6.86525	7.66233	6.1325	
270.1047065_MZ	C18H25NO	Un	1.0	None	None	None	None	Putative assignment. Dextromethorphan is an antitussive drug that is found in many over-the-counter cold and cough preparations, usually in the form of dextromethorphan hydrobromide. Dextromethorphan is a salt of the methyl ether dextrorotatory isomer of levorphanol, a narcotic analgesic. Dextromethorphan occurs as white crystals, is sparingly soluble in water, and freely soluble in alcohol. The drug is dextrorotatory in water (at 20 degrees Celsius, Sodium D-line) with a specific rotation of +27.6 degrees. Following oral administration, dextromethorphan is rapidly absorbed from the gastrointestinal tract, where it enters the bloodstream and crosses the blood-brain barrier. Dextromethorphan shows high affinity binding to several regions of the brain, including the medullary cough center. The first-pass through the hepatic portal vein results in some of the drug being metabolized into an active metabolite of dextromethorphan, dextrorphan, the 3-hydroxy derivative of dextromethorphan. The therapeutic activity of dextromethorphan is believed to be caused by both the drug and this metabolite. Dextromethorphan is predominantly metabolized by the liver, by various hepatic enzymes. Through various pathways, the drug undergoes (O-demethylation (which produces dextrorphan), N-demethylation, and partial conjugation with glucuronic acid and sulfate ions. The inactive metabolite (+)-3-hydroxy-N-methylmorphinan is formed as a product of DXM metabolism by these pathways. One well known metabolic catalyst involved is a specific cytochrome P450 enzyme known as 2D6, or CYP2D6. A significant portion of the population has a functional deficiency in this enzyme (and are known as poor CYP2D6 metabolizers). As CYP2D6 is the primary metabolic pathway in the inactivation of dextromethorphan, the duration of action and effects of dextromethorphan are significantly increased in such poor metabolizers. Deaths and hospitalizations have been reported in recreational use by poor CYP2D6 metabolizers. -- Wikipedia. This compound is an NMDA receptor antagonist (receptors, N-methyl-D-aspartate) and acts as a non-competitive channel blocker. It is also used to study the involvement of glutamate receptors in neurotoxicity. [PubChem]	Robitussin Pediatric Cough; Triaminic; Bayer Select Flu Relief; Bayer Select Head & Chest Cold; Bayer Select Night Time Cold; Benylin DM; Benylin DM (TN); Cerose-DM; Chloraseptic DM; Contac Day & Night Cold/Flu Day Caplets; Contac Jr. Non-drowsy Formula; Contac Nighttime Cold Medicine; Contac Severe Cold Formula Maximum Strength; Contac Severe Cold Formula Non-Drowsy; Coricidin Syrup; Cough-X; D-Methorphan; D-Methorphan Hydrobromide; delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano [Dcit]; Dextromethorfan [Czech]; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextromethorphan hydrobromide monohydrate; Dextromethorphan hydrobromide OROS Tablets; Dextromethorphan hydrobromide [BAN:JAN]; Dextrometorfano [INN-Spanish]; Dextrometorphan; Dextromorphan; Dexyromethorphan; Dimacol; Dimetapp DM		None	None	None	8.14325	7.76625	8.76625	7.7635	8.666	9.917	8.315	9.021	7.94125	7.77	7.79825	9.09875	9.464	7.2895	8.18675	8.33825	8.9915	8.023	
270.1918177_MZ	C18H25NO	Un	1.0	None	None	None	None	Dextromethorphan is an antitussive drug that is found in many over-the-counter cold and cough preparations, usually in the form of dextromethorphan hydrobromide. Dextromethorphan is a salt of the methyl ether dextrorotatory isomer of levorphanol, a narcotic analgesic. Dextromethorphan occurs as white crystals, is sparingly soluble in water, and freely soluble in alcohol. The drug is dextrorotatory in water (at 20 degrees Celsius, Sodium D-line) with a specific rotation of +27.6 degrees. Following oral administration, dextromethorphan is rapidly absorbed from the gastrointestinal tract, where it enters the bloodstream and crosses the blood-brain barrier. Dextromethorphan shows high affinity binding to several regions of the brain, including the medullary cough center. The first-pass through the hepatic portal vein results in some of the drug being metabolized into an active metabolite of dextromethorphan, dextrorphan, the 3-hydroxy derivative of dextromethorphan. The therapeutic activity of dextromethorphan is believed to be caused by both the drug and this metabolite. Dextromethorphan is predominantly metabolized by the liver, by various hepatic enzymes. Through various pathways, the drug undergoes (O-demethylation (which produces dextrorphan), N-demethylation, and partial conjugation with glucuronic acid and sulfate ions. The inactive metabolite (+)-3-hydroxy-N-methylmorphinan is formed as a product of DXM metabolism by these pathways. One well known metabolic catalyst involved is a specific cytochrome P450 enzyme known as 2D6, or CYP2D6. A significant portion of the population has a functional deficiency in this enzyme (and are known as poor CYP2D6 metabolizers). As CYP2D6 is the primary metabolic pathway in the inactivation of dextromethorphan, the duration of action and effects of dextromethorphan are significantly increased in such poor metabolizers. Deaths and hospitalizations have been reported in recreational use by poor CYP2D6 metabolizers. -- Wikipedia. This compound is an NMDA receptor antagonist (receptors, N-methyl-D-aspartate) and acts as a non-competitive channel blocker. It is also used to study the involvement of glutamate receptors in neurotoxicity. [PubChem]	Robitussin Pediatric Cough; Triaminic; Bayer Select Flu Relief; Bayer Select Head & Chest Cold; Bayer Select Night Time Cold; Benylin DM; Benylin DM (TN); Cerose-DM; Chloraseptic DM; Contac Day & Night Cold/Flu Day Caplets; Contac Jr. Non-drowsy Formula; Contac Nighttime Cold Medicine; Contac Severe Cold Formula Maximum Strength; Contac Severe Cold Formula Non-Drowsy; Coricidin Syrup; Cough-X; D-Methorphan; D-Methorphan Hydrobromide; delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano [Dcit]; Dextromethorfan [Czech]; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextromethorphan hydrobromide monohydrate; Dextromethorphan hydrobromide OROS Tablets; Dextromethorphan hydrobromide [BAN:JAN]; Dextrometorfano [INN-Spanish]; Dextrometorphan; Dextromorphan; Dexyromethorphan; Dimacol; Dimetapp DM		None	None	None	4.366	0.698	4.51	4.63267	1.1365	4.7425	1.597	2.60267	1.932	3.61375	1.6445	2.0565	1.9495	2.148	3.4895	
270.2073792_MZ	C15H29NO3	Un	1.0	None	None	None	None	Tridecanoylglycine is an acylglycine with C-13 fatty acid group as the acyl moiety. Acylglycines 1 possess a common amidoacetic acid moiety and are normally minor metabolites of fatty acids. Elevated levels of certain acylglycines appear in the urine and blood of patients with various fatty acid oxidation disorders. They are normally produced through the action of glycine N-acyltransferase which is an enzyme that catalyzes the chemical reaction: acyl-CoA + glycine &#8596; CoA + N-acylglycine.	Acylglycine c:13                 		None	None	None	6.20125	5.7535	6.7975	6.0265	5.775	6.505	5.56875	6.014	5.6945	5.75975	6.15425	5.974	5.88075	5.808	5.7535	6.53275	6.62125	5.9065	
271.0651508_MZ	C10H12N4O4	Un	1.0	None	None	None	None	Deoxyinosine is a nucleoside that is formed when hypoxanthine is attached to a deoxyribose ring (also known as a ribofuranose) via a beta-N9-glycosidic bond. Deoxyinosine is found in DNA while Inosine is found in RNA. Inosine is a nucleic acid important for RNA editing. Adenosine deaminase (ADA) catalyzes the conversion of adenosine and deoxyadenosine to inosine and deoxyinosine, respectively. ADA-deficient individuals suffer from severe combined immunodeficiency (SCID) and are unable to produce significant numbers of mature T or B lymphocytes. This occurs as a consequence of the accumulation of ADA substrates or their metabolites. Inosine is also an intermediate in a chain of purine nucleotides reactions required for muscle movements.	2'-Deoxyinosine; 2-Deoxy-Inosine; 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-1; 9-dihydro-6H-purin-6-one; 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-Hypoxanthine; 9-(2-Deoxy-beta-D-erythro-pentofuranosyl)-Hypoxanthine; 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-1; 9-dihydro-6H-purin-6-one; 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-Hypoxanthine; D-Ino; delta-Ino; Deoxyinosine		None	None	None	5.55	3.828	4.572	4.85533	3.07433	3.63233	3.58233	2.67667	3.9135	1.9365	3.23767	2.441	2.13625	3.52667	2.588	1.851	1.35125	
271.0703748_MZ	C10H12N4O4	Un	1.0	None	None	None	None	Deoxyinosine is a nucleoside that is formed when hypoxanthine is attached to a deoxyribose ring (also known as a ribofuranose) via a beta-N9-glycosidic bond. Deoxyinosine is found in DNA while Inosine is found in RNA. Inosine is a nucleic acid important for RNA editing. Adenosine deaminase (ADA) catalyzes the conversion of adenosine and deoxyadenosine to inosine and deoxyinosine, respectively. ADA-deficient individuals suffer from severe combined immunodeficiency (SCID) and are unable to produce significant numbers of mature T or B lymphocytes. This occurs as a consequence of the accumulation of ADA substrates or their metabolites. Inosine is also an intermediate in a chain of purine nucleotides reactions required for muscle movements.	2'-Deoxyinosine; 2-Deoxy-Inosine; 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-1; 9-dihydro-6H-purin-6-one; 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-Hypoxanthine; 9-(2-Deoxy-beta-D-erythro-pentofuranosyl)-Hypoxanthine; 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-1; 9-dihydro-6H-purin-6-one; 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-Hypoxanthine; D-Ino; delta-Ino; Deoxyinosine		None	None	None	6.6515	5.1945	6.48175	5.83225	5.64425	6.873	5.99325	6.70775	5.42125	5.2085	5.841	6.70425	5.2095	5.63175	6.50325	6.5285	6.5345	5.7945	
271.1003328_MZ	C10H12N4O4	Un	1.0	None	None	None	None	Deoxyinosine is a nucleoside that is formed when hypoxanthine is attached to a deoxyribose ring (also known as a ribofuranose) via a beta-N9-glycosidic bond. Deoxyinosine is found in DNA while Inosine is found in RNA. Inosine is a nucleic acid important for RNA editing. Adenosine deaminase (ADA) catalyzes the conversion of adenosine and deoxyadenosine to inosine and deoxyinosine, respectively. ADA-deficient individuals suffer from severe combined immunodeficiency (SCID) and are unable to produce significant numbers of mature T or B lymphocytes. This occurs as a consequence of the accumulation of ADA substrates or their metabolites. Inosine is also an intermediate in a chain of purine nucleotides reactions required for muscle movements.	2'-Deoxyinosine; 2-Deoxy-Inosine; 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-1; 9-dihydro-6H-purin-6-one; 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-Hypoxanthine; 9-(2-Deoxy-beta-D-erythro-pentofuranosyl)-Hypoxanthine; 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-1; 9-dihydro-6H-purin-6-one; 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-Hypoxanthine; D-Ino; delta-Ino; Deoxyinosine		None	None	None	7.4085	6.98567	7.1845	7.88575	8.0495	8.312	6.49025	7.32925	6.0225	6.7035	6.72325	7.927	5.127	7.65875	6.40775	6.323	6.2905	6.75	
271.1047848_MZ	C10H12N4O4	Un	1.0	None	None	None	None	Deoxyinosine is a nucleoside that is formed when hypoxanthine is attached to a deoxyribose ring (also known as a ribofuranose) via a beta-N9-glycosidic bond. Deoxyinosine is found in DNA while Inosine is found in RNA. Inosine is a nucleic acid important for RNA editing. Adenosine deaminase (ADA) catalyzes the conversion of adenosine and deoxyadenosine to inosine and deoxyinosine, respectively. ADA-deficient individuals suffer from severe combined immunodeficiency (SCID) and are unable to produce significant numbers of mature T or B lymphocytes. This occurs as a consequence of the accumulation of ADA substrates or their metabolites. Inosine is also an intermediate in a chain of purine nucleotides reactions required for muscle movements.	2'-Deoxyinosine; 2-Deoxy-Inosine; 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-1; 9-dihydro-6H-purin-6-one; 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-Hypoxanthine; 9-(2-Deoxy-beta-D-erythro-pentofuranosyl)-Hypoxanthine; 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-1; 9-dihydro-6H-purin-6-one; 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-Hypoxanthine; D-Ino; delta-Ino; Deoxyinosine		None	None	None	5.71467	6.271	6.308	6.894	6.71167	7.01	5.40967	6.4015	4.66175	5.19267	4.63667	6.386	6.344	5.355	5.11933	5.338	6.401	5.111	
271.1164408_MZ	C10H12N4O4	Un	1.0	None	None	None	None	Putative assignment. Deoxyinosine is a nucleoside that is formed when hypoxanthine is attached to a deoxyribose ring (also known as a ribofuranose) via a beta-N9-glycosidic bond. Deoxyinosine is found in DNA while Inosine is found in RNA. Inosine is a nucleic acid important for RNA editing. Adenosine deaminase (ADA) catalyzes the conversion of adenosine and deoxyadenosine to inosine and deoxyinosine, respectively. ADA-deficient individuals suffer from severe combined immunodeficiency (SCID) and are unable to produce significant numbers of mature T or B lymphocytes. This occurs as a consequence of the accumulation of ADA substrates or their metabolites. Inosine is also an intermediate in a chain of purine nucleotides reactions required for muscle movements.	2'-Deoxyinosine; 2-Deoxy-Inosine; 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-1; 9-dihydro-6H-purin-6-one; 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-Hypoxanthine; 9-(2-Deoxy-beta-D-erythro-pentofuranosyl)-Hypoxanthine; 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-1; 9-dihydro-6H-purin-6-one; 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-Hypoxanthine; D-Ino; delta-Ino; Deoxyinosine		None	None	None	5.22225	5.139	6.862	6.15575	5.4345	7.328	7.43725	6.7795	6.99533	6.394	6.96375	6.34225	6.006	5.961	5.9425	6.62	5.50725	5.879	
271.1168660_MZ	C10H12N4O4	Un	1.0	None	None	None	None	Putative assignment. Deoxyinosine is a nucleoside that is formed when hypoxanthine is attached to a deoxyribose ring (also known as a ribofuranose) via a beta-N9-glycosidic bond. Deoxyinosine is found in DNA while Inosine is found in RNA. Inosine is a nucleic acid important for RNA editing. Adenosine deaminase (ADA) catalyzes the conversion of adenosine and deoxyadenosine to inosine and deoxyinosine, respectively. ADA-deficient individuals suffer from severe combined immunodeficiency (SCID) and are unable to produce significant numbers of mature T or B lymphocytes. This occurs as a consequence of the accumulation of ADA substrates or their metabolites. Inosine is also an intermediate in a chain of purine nucleotides reactions required for muscle movements.	2'-Deoxyinosine; 2-Deoxy-Inosine; 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-1; 9-dihydro-6H-purin-6-one; 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-Hypoxanthine; 9-(2-Deoxy-beta-D-erythro-pentofuranosyl)-Hypoxanthine; 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-1; 9-dihydro-6H-purin-6-one; 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-Hypoxanthine; D-Ino; delta-Ino; Deoxyinosine		None	None	None	5.71675	5.83025	5.87075	5.4895	5.46225	6.403	5.3835	5.51325	5.05725	5.537	5.43475	5.58225	5.67625	5.18175	5.2645	5.83825	5.54775	5.533	
271.1484530_MZ	C18H24O2	Un	1.0	None	None	None	None	Estradiol or 17a-Estradiol	(+)-3; 17b-Estradiol; (17b)-Estra-1; 3; 5(10)-triene-3; 17-diol; 13b-Methyl-1; 3; 5(10)-gonatriene-3; 17b-ol; 17b-Estradiol; 17b-Oestradiol; 3; 17-Epidihydroxyestratriene; 3; 17b-Dihydroxyestra-1; 3; 5(10)-triene; 3; 17b-Estradiol; Aerodiol; Agofollin; Altrad; Amnestrogen; Aquadiol; b-Estradiol; Bardiol; beta-Estradiol; Climaderm; Climara; Compudose; Corpagen; D-Estradiol; D-Oestradiol; delta-Estradiol; delta-Oestradiol; Dermestril; Dihydro-Theelin; Dihydrofollicular hormone; Dihydrofolliculin; Dihydromenformon; Dihydrotheelin; Dihydroxyestrin; Dimenformon; Diogyn; Diogynets; Divigel		None	None	None	5.64925	6.3255	6.956	6.278	5.19375	5.941	6.74425	6.13125	5.33225	7.339	6.59975	5.402	5.66967	6.09075	5.7795	5.5135	5.06775	6.4875	
271.1500179_MZ	C18H24O2	Un	1.0	None	None	None	None	Estradiol or 17a-Estradiol	(+)-3; 17b-Estradiol; (17b)-Estra-1; 3; 5(10)-triene-3; 17-diol; 13b-Methyl-1; 3; 5(10)-gonatriene-3; 17b-ol; 17b-Estradiol; 17b-Oestradiol; 3; 17-Epidihydroxyestratriene; 3; 17b-Dihydroxyestra-1; 3; 5(10)-triene; 3; 17b-Estradiol; Aerodiol; Agofollin; Altrad; Amnestrogen; Aquadiol; b-Estradiol; Bardiol; beta-Estradiol; Climaderm; Climara; Compudose; Corpagen; D-Estradiol; D-Oestradiol; delta-Estradiol; delta-Oestradiol; Dermestril; Dihydro-Theelin; Dihydrofollicular hormone; Dihydrofolliculin; Dihydromenformon; Dihydrotheelin; Dihydroxyestrin; Dimenformon; Diogyn; Diogynets; Divigel		None	None	None	5.36775	5.35125	6.61075	5.583	3.90075	6.736	6.31175	5.6725	5.85233	5.65533	5.94375	4.6845	4.65033	5.605	5.84825	4.7855	4.724	5.85525	
271.1521510_MZ	C18H24O2	Un	1.0	None	None	None	None	Estradiol or 17a-Estradiol	(+)-3; 17b-Estradiol; (17b)-Estra-1; 3; 5(10)-triene-3; 17-diol; 13b-Methyl-1; 3; 5(10)-gonatriene-3; 17b-ol; 17b-Estradiol; 17b-Oestradiol; 3; 17-Epidihydroxyestratriene; 3; 17b-Dihydroxyestra-1; 3; 5(10)-triene; 3; 17b-Estradiol; Aerodiol; Agofollin; Altrad; Amnestrogen; Aquadiol; b-Estradiol; Bardiol; beta-Estradiol; Climaderm; Climara; Compudose; Corpagen; D-Estradiol; D-Oestradiol; delta-Estradiol; delta-Oestradiol; Dermestril; Dihydro-Theelin; Dihydrofollicular hormone; Dihydrofolliculin; Dihydromenformon; Dihydrotheelin; Dihydroxyestrin; Dimenformon; Diogyn; Diogynets; Divigel		None	None	None	5.17133	4.51333	6.5445	4.91533	3.467	4.474	5.26925	4.73775	5.222	4.37767	5.456	3.98775	4.6955	5.40475	5.819	3.792	4.86225	5.0155	
271.1522320_MZ	C18H24O2	Un	1.0	None	None	None	None	Estradiol or 17a-Estradiol	(+)-3; 17b-Estradiol; (17b)-Estra-1; 3; 5(10)-triene-3; 17-diol; 13b-Methyl-1; 3; 5(10)-gonatriene-3; 17b-ol; 17b-Estradiol; 17b-Oestradiol; 3; 17-Epidihydroxyestratriene; 3; 17b-Dihydroxyestra-1; 3; 5(10)-triene; 3; 17b-Estradiol; Aerodiol; Agofollin; Altrad; Amnestrogen; Aquadiol; b-Estradiol; Bardiol; beta-Estradiol; Climaderm; Climara; Compudose; Corpagen; D-Estradiol; D-Oestradiol; delta-Estradiol; delta-Oestradiol; Dermestril; Dihydro-Theelin; Dihydrofollicular hormone; Dihydrofolliculin; Dihydromenformon; Dihydrotheelin; Dihydroxyestrin; Dimenformon; Diogyn; Diogynets; Divigel		None	None	None	4.677	4.233	5.73833	4.181	3.44967	5.45667	4.2535	4.36467	5.201	4.74725	3.198	4.407	4.405	4.98967	3.76533	3.57775	4.6465	
271.1554525_MZ	C18H24O2	Un	1.0	None	None	None	None	Estradiol or 17a-Estradiol	(+)-3; 17b-Estradiol; (17b)-Estra-1; 3; 5(10)-triene-3; 17-diol; 13b-Methyl-1; 3; 5(10)-gonatriene-3; 17b-ol; 17b-Estradiol; 17b-Oestradiol; 3; 17-Epidihydroxyestratriene; 3; 17b-Dihydroxyestra-1; 3; 5(10)-triene; 3; 17b-Estradiol; Aerodiol; Agofollin; Altrad; Amnestrogen; Aquadiol; b-Estradiol; Bardiol; beta-Estradiol; Climaderm; Climara; Compudose; Corpagen; D-Estradiol; D-Oestradiol; delta-Estradiol; delta-Oestradiol; Dermestril; Dihydro-Theelin; Dihydrofollicular hormone; Dihydrofolliculin; Dihydromenformon; Dihydrotheelin; Dihydroxyestrin; Dimenformon; Diogyn; Diogynets; Divigel		None	None	None	5.006	3.097	5.40567	2.589	5.26	5.6505	5.857	3.571	5.069	2.35133	5.1405	6.41233	3.0105	5.8285	
271.1894389_MZ	C18H24O2	Un	1.0	None	None	None	None	Estradiol or 17a-Estradiol	(+)-3; 17b-Estradiol; (17b)-Estra-1; 3; 5(10)-triene-3; 17-diol; 13b-Methyl-1; 3; 5(10)-gonatriene-3; 17b-ol; 17b-Estradiol; 17b-Oestradiol; 3; 17-Epidihydroxyestratriene; 3; 17b-Dihydroxyestra-1; 3; 5(10)-triene; 3; 17b-Estradiol; Aerodiol; Agofollin; Altrad; Amnestrogen; Aquadiol; b-Estradiol; Bardiol; beta-Estradiol; Climaderm; Climara; Compudose; Corpagen; D-Estradiol; D-Oestradiol; delta-Estradiol; delta-Oestradiol; Dermestril; Dihydro-Theelin; Dihydrofollicular hormone; Dihydrofolliculin; Dihydromenformon; Dihydrotheelin; Dihydroxyestrin; Dimenformon; Diogyn; Diogynets; Divigel		None	None	None	5.8125	6.2165	4.076	6.0785	2.425	6.8445	6.923	4.1505	3.8285	6.616	4.666	3.219	5.8755	7.346	3.353	6.8165	
271.2023453_MZ	C18H24O2	Un	1.0	None	None	None	None	Putative assignment. Estradiol or 17a-Estradiol	(+)-3; 17b-Estradiol; (17b)-Estra-1; 3; 5(10)-triene-3; 17-diol; 13b-Methyl-1; 3; 5(10)-gonatriene-3; 17b-ol; 17b-Estradiol; 17b-Oestradiol; 3; 17-Epidihydroxyestratriene; 3; 17b-Dihydroxyestra-1; 3; 5(10)-triene; 3; 17b-Estradiol; Aerodiol; Agofollin; Altrad; Amnestrogen; Aquadiol; b-Estradiol; Bardiol; beta-Estradiol; Climaderm; Climara; Compudose; Corpagen; D-Estradiol; D-Oestradiol; delta-Estradiol; delta-Oestradiol; Dermestril; Dihydro-Theelin; Dihydrofollicular hormone; Dihydrofolliculin; Dihydromenformon; Dihydrotheelin; Dihydroxyestrin; Dimenformon; Diogyn; Diogynets; Divigel		None	None	None	5.383	4.32825	6.84	4.26325	4.19975	2.52	5.27425	5.723	7.11725	5.3775	6.119	5.04175	4.68325	5.35975	4.3615	5.70625	6.0105	5.03525	
271.2027643_MZ	C18H24O2	Un	1.0	None	None	None	None	Putative assignment. Estradiol or 17a-Estradiol	(+)-3; 17b-Estradiol; (17b)-Estra-1; 3; 5(10)-triene-3; 17-diol; 13b-Methyl-1; 3; 5(10)-gonatriene-3; 17b-ol; 17b-Estradiol; 17b-Oestradiol; 3; 17-Epidihydroxyestratriene; 3; 17b-Dihydroxyestra-1; 3; 5(10)-triene; 3; 17b-Estradiol; Aerodiol; Agofollin; Altrad; Amnestrogen; Aquadiol; b-Estradiol; Bardiol; beta-Estradiol; Climaderm; Climara; Compudose; Corpagen; D-Estradiol; D-Oestradiol; delta-Estradiol; delta-Oestradiol; Dermestril; Dihydro-Theelin; Dihydrofollicular hormone; Dihydrofolliculin; Dihydromenformon; Dihydrotheelin; Dihydroxyestrin; Dimenformon; Diogyn; Diogynets; Divigel		None	None	None	7.207	6.887	7.862	5.8905	7.23525	8.142	7.43975	7.6205	7.95075	6.463	7.73575	7.06475	6.675	7.01975	6.66375	8.04	7.68925	7.10775	
271.2261739_MZ	C18H24O2	Un	1.0	None	None	None	None	Putative assignment. Estradiol or 17a-Estradiol	(+)-3; 17b-Estradiol; (17b)-Estra-1; 3; 5(10)-triene-3; 17-diol; 13b-Methyl-1; 3; 5(10)-gonatriene-3; 17b-ol; 17b-Estradiol; 17b-Oestradiol; 3; 17-Epidihydroxyestratriene; 3; 17b-Dihydroxyestra-1; 3; 5(10)-triene; 3; 17b-Estradiol; Aerodiol; Agofollin; Altrad; Amnestrogen; Aquadiol; b-Estradiol; Bardiol; beta-Estradiol; Climaderm; Climara; Compudose; Corpagen; D-Estradiol; D-Oestradiol; delta-Estradiol; delta-Oestradiol; Dermestril; Dihydro-Theelin; Dihydrofollicular hormone; Dihydrofolliculin; Dihydromenformon; Dihydrotheelin; Dihydroxyestrin; Dimenformon; Diogyn; Diogynets; Divigel		None	None	None	4.79025	6.326	4.17125	3.23225	6.7265	3.597	3.24725	4.75875	5.17275	5.197	5.337	6.66375	5.37275	3.302	3.78133	5.3385	6.25175	6.17275	
271.2267977_MZ	C18H24O2	Un	1.0	None	None	None	None	Putative assignment. Estradiol or 17a-Estradiol	(+)-3; 17b-Estradiol; (17b)-Estra-1; 3; 5(10)-triene-3; 17-diol; 13b-Methyl-1; 3; 5(10)-gonatriene-3; 17b-ol; 17b-Estradiol; 17b-Oestradiol; 3; 17-Epidihydroxyestratriene; 3; 17b-Dihydroxyestra-1; 3; 5(10)-triene; 3; 17b-Estradiol; Aerodiol; Agofollin; Altrad; Amnestrogen; Aquadiol; b-Estradiol; Bardiol; beta-Estradiol; Climaderm; Climara; Compudose; Corpagen; D-Estradiol; D-Oestradiol; delta-Estradiol; delta-Oestradiol; Dermestril; Dihydro-Theelin; Dihydrofollicular hormone; Dihydrofolliculin; Dihydromenformon; Dihydrotheelin; Dihydroxyestrin; Dimenformon; Diogyn; Diogynets; Divigel		None	None	None	5.0495	4.46575	4.854	3.59125	4.1485	5.074	4.37475	4.17725	4.17125	4.0345	3.895	4.785	3.46625	4.2065	3.6465	4.43867	4.67975	4.8945	
271.2272624_MZ	C18H24O2	Un	1.0	None	None	None	None	Putative assignment. Estradiol or 17a-Estradiol	(+)-3; 17b-Estradiol; (17b)-Estra-1; 3; 5(10)-triene-3; 17-diol; 13b-Methyl-1; 3; 5(10)-gonatriene-3; 17b-ol; 17b-Estradiol; 17b-Oestradiol; 3; 17-Epidihydroxyestratriene; 3; 17b-Dihydroxyestra-1; 3; 5(10)-triene; 3; 17b-Estradiol; Aerodiol; Agofollin; Altrad; Amnestrogen; Aquadiol; b-Estradiol; Bardiol; beta-Estradiol; Climaderm; Climara; Compudose; Corpagen; D-Estradiol; D-Oestradiol; delta-Estradiol; delta-Oestradiol; Dermestril; Dihydro-Theelin; Dihydrofollicular hormone; Dihydrofolliculin; Dihydromenformon; Dihydrotheelin; Dihydroxyestrin; Dimenformon; Diogyn; Diogynets; Divigel		None	None	None	4.968	5.57375	4.061	4.16767	5.40625	3.384	5.88975	5.2325	5.3965	5.62325	5.85875	6.00825	5.02425	6.6035	5.81925	9.2	5.433	6.42933	
272.1276682_MZ	C14H27NO4	Un	1.0	None	None	None	None	Putative assignment. Heptanoylcarnitine	0		None	None	None	5.2455	4.873	5.67925	5.27	5.43333	4.863	4.56067	5.65875	5.10425	5.64275	5.05325	4.65725	5.68925	4.645	5.547	5.2845	4.64267	4.61975	
272.1578363_MZ	C14H27NO4	Un	1.0	None	None	None	None	Putative assignment. Heptanoylcarnitine	0		None	None	None	3.896	4.4215	4.76833	4.1505	4.5785	2.605	3.644	4.74425	3.742	4.2125	4.483	2.722	4.37675	4.01	4.571	2.134	2.37875	5.23875	
272.1589543_MZ	C14H27NO4	Un	1.0	None	None	None	None	Putative assignment. Heptanoylcarnitine	0		None	None	None	4.76467	5.6375	6.97825	4.817	4.81333	4.545	4.12333	4.75275	4.85233	6.67525	5.3245	6.092	7.13325	5.12875	5.83075	5.97367	6.165	5.80225	
272.2341827_MZ	C14H27NO4	Un	1.0	None	None	None	None	Putative assignment. Heptanoylcarnitine	0		None	None	None	3.144	4.39025	2.947	3.868	4.01633	6.353	3.2135	4.661	1.962	1.93325	5.838	4.663	4.99225	2.51733	3.07	4.67167	2.63225	
272.9711418_MZ	C14H26O5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxytetradecanedioic acid is an unusual 3-hydroxydicarboxylic acid human metabolite found occasionally in urine. (PMID 2925825) High levels of 3-Hydroxytetradecanedioic acid (and other 3-hydroxydicarboxylic acids) were detected in the urine of a patient with 3-hydroxydicarboxylic aciduria (PMID 1507493), due to acute intoxication associated with hopantenate occurs owing to pantothenic acid deficiency or the inhibition of CoA-requiring reactions during stress, i.e., infection, prolonged fasting, or malnutrition (PMID 2026687), and in a patient with thanatophoric dysplasia due to enhanced but incomplete oxidation of fatty acid, a consequence of a heterozygous point mutation, S249C in the fibroblast growth factor receptor 3 gene. (PMID 11879084).	3-Hydroxytetradecanedioate; 3-Hydroxytetradecanedioic acid		None	None	None	2.222	7.599	8.391	4.334	8.085	5.815	3.97367	7.5995	8.829	3.4475	3.609	7.4685	4.71	8.386	5.54267	5.63133	
273.0287109_MZ	C14H26O5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxytetradecanedioic acid is an unusual 3-hydroxydicarboxylic acid human metabolite found occasionally in urine. (PMID 2925825) High levels of 3-Hydroxytetradecanedioic acid (and other 3-hydroxydicarboxylic acids) were detected in the urine of a patient with 3-hydroxydicarboxylic aciduria (PMID 1507493), due to acute intoxication associated with hopantenate occurs owing to pantothenic acid deficiency or the inhibition of CoA-requiring reactions during stress, i.e., infection, prolonged fasting, or malnutrition (PMID 2026687), and in a patient with thanatophoric dysplasia due to enhanced but incomplete oxidation of fatty acid, a consequence of a heterozygous point mutation, S249C in the fibroblast growth factor receptor 3 gene. (PMID 11879084).	3-Hydroxytetradecanedioate; 3-Hydroxytetradecanedioic acid		None	None	None	1.76733	3.86767	5.34775	6.22425	2.64725	3.25025	3.29367	2.39075	2.80075	3.7045	4.09767	3.55233	3.32625	3.83225	7.832	6.78725	3.64	
273.0663832_MZ	C14H26O5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxytetradecanedioic acid is an unusual 3-hydroxydicarboxylic acid human metabolite found occasionally in urine. (PMID 2925825) High levels of 3-Hydroxytetradecanedioic acid (and other 3-hydroxydicarboxylic acids) were detected in the urine of a patient with 3-hydroxydicarboxylic aciduria (PMID 1507493), due to acute intoxication associated with hopantenate occurs owing to pantothenic acid deficiency or the inhibition of CoA-requiring reactions during stress, i.e., infection, prolonged fasting, or malnutrition (PMID 2026687), and in a patient with thanatophoric dysplasia due to enhanced but incomplete oxidation of fatty acid, a consequence of a heterozygous point mutation, S249C in the fibroblast growth factor receptor 3 gene. (PMID 11879084).	3-Hydroxytetradecanedioate; 3-Hydroxytetradecanedioic acid		None	None	None	5.4825	3.0005	4.238	3.33367	4.4325	3.9685	3.8715	4.3375	4.42433	5.30275	3.247	4.213	5.4285	5.31175	4.4145	3.71033	3.845	
273.0848597_MZ	C14H26O5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxytetradecanedioic acid is an unusual 3-hydroxydicarboxylic acid human metabolite found occasionally in urine. (PMID 2925825) High levels of 3-Hydroxytetradecanedioic acid (and other 3-hydroxydicarboxylic acids) were detected in the urine of a patient with 3-hydroxydicarboxylic aciduria (PMID 1507493), due to acute intoxication associated with hopantenate occurs owing to pantothenic acid deficiency or the inhibition of CoA-requiring reactions during stress, i.e., infection, prolonged fasting, or malnutrition (PMID 2026687), and in a patient with thanatophoric dysplasia due to enhanced but incomplete oxidation of fatty acid, a consequence of a heterozygous point mutation, S249C in the fibroblast growth factor receptor 3 gene. (PMID 11879084).	3-Hydroxytetradecanedioate; 3-Hydroxytetradecanedioic acid		None	None	None	7.45375	6.72075	7.71725	7.858	6.44125	5.528	7.298	6.9965	6.63	6.58925	7.0075	6.8	6.1605	6.969	7.49775	6.11375	6.555	7.263	
273.1207333_MZ	C14H26O5	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxytetradecanedioic acid is an unusual 3-hydroxydicarboxylic acid human metabolite found occasionally in urine. (PMID 2925825) High levels of 3-Hydroxytetradecanedioic acid (and other 3-hydroxydicarboxylic acids) were detected in the urine of a patient with 3-hydroxydicarboxylic aciduria (PMID 1507493), due to acute intoxication associated with hopantenate occurs owing to pantothenic acid deficiency or the inhibition of CoA-requiring reactions during stress, i.e., infection, prolonged fasting, or malnutrition (PMID 2026687), and in a patient with thanatophoric dysplasia due to enhanced but incomplete oxidation of fatty acid, a consequence of a heterozygous point mutation, S249C in the fibroblast growth factor receptor 3 gene. (PMID 11879084).	3-Hydroxytetradecanedioate; 3-Hydroxytetradecanedioic acid		None	None	None	5.167	3.6725	3.28033	4.21933	2.58867	3.715	3.905	2.534	1.47833	2.26067	2.7935	1.386	2.618	2.798	3.00475	1.9115	3.5015	
273.1601041_MZ	C14H26O5	Un	1.0	None	None	None	None	3-Hydroxytetradecanedioic acid is an unusual 3-hydroxydicarboxylic acid human metabolite found occasionally in urine. (PMID 2925825) High levels of 3-Hydroxytetradecanedioic acid (and other 3-hydroxydicarboxylic acids) were detected in the urine of a patient with 3-hydroxydicarboxylic aciduria (PMID 1507493), due to acute intoxication associated with hopantenate occurs owing to pantothenic acid deficiency or the inhibition of CoA-requiring reactions during stress, i.e., infection, prolonged fasting, or malnutrition (PMID 2026687), and in a patient with thanatophoric dysplasia due to enhanced but incomplete oxidation of fatty acid, a consequence of a heterozygous point mutation, S249C in the fibroblast growth factor receptor 3 gene. (PMID 11879084).	3-Hydroxytetradecanedioate; 3-Hydroxytetradecanedioic acid		None	None	None	5.99275	6.3395	5.04425	5.9615	6.443	5.238	6.588	6.0125	6.00075	5.974	6.5525	6.3565	6.2245	6.60675	6.89125	5.79975	6.33175	7.00475	
273.1701188_MZ	C14H26O5	Un	1.0	None	None	None	None	3-Hydroxytetradecanedioic acid is an unusual 3-hydroxydicarboxylic acid human metabolite found occasionally in urine. (PMID 2925825) High levels of 3-Hydroxytetradecanedioic acid (and other 3-hydroxydicarboxylic acids) were detected in the urine of a patient with 3-hydroxydicarboxylic aciduria (PMID 1507493), due to acute intoxication associated with hopantenate occurs owing to pantothenic acid deficiency or the inhibition of CoA-requiring reactions during stress, i.e., infection, prolonged fasting, or malnutrition (PMID 2026687), and in a patient with thanatophoric dysplasia due to enhanced but incomplete oxidation of fatty acid, a consequence of a heterozygous point mutation, S249C in the fibroblast growth factor receptor 3 gene. (PMID 11879084).	3-Hydroxytetradecanedioate; 3-Hydroxytetradecanedioic acid		None	None	None	4.4	3.2375	6.397	2.5415	2.8585	6.896	4.807	4.101	3.9875	3.721	1.289	4.7995	7.8265	6.354	
273.1706488_MZ	C14H26O5	Un	1.0	None	None	None	None	3-Hydroxytetradecanedioic acid is an unusual 3-hydroxydicarboxylic acid human metabolite found occasionally in urine. (PMID 2925825) High levels of 3-Hydroxytetradecanedioic acid (and other 3-hydroxydicarboxylic acids) were detected in the urine of a patient with 3-hydroxydicarboxylic aciduria (PMID 1507493), due to acute intoxication associated with hopantenate occurs owing to pantothenic acid deficiency or the inhibition of CoA-requiring reactions during stress, i.e., infection, prolonged fasting, or malnutrition (PMID 2026687), and in a patient with thanatophoric dysplasia due to enhanced but incomplete oxidation of fatty acid, a consequence of a heterozygous point mutation, S249C in the fibroblast growth factor receptor 3 gene. (PMID 11879084).	3-Hydroxytetradecanedioate; 3-Hydroxytetradecanedioic acid		None	None	None	4.786	4.7175	5.41367	4.03533	3.93467	2.698	6.34075	5.1675	5.0295	4.115	5.6385	3.177	2.56267	4.14	7.111	3.871	3.5745	4.6545	
273.1709961_MZ	C14H26O5	Un	1.0	None	None	None	None	3-Hydroxytetradecanedioic acid is an unusual 3-hydroxydicarboxylic acid human metabolite found occasionally in urine. (PMID 2925825) High levels of 3-Hydroxytetradecanedioic acid (and other 3-hydroxydicarboxylic acids) were detected in the urine of a patient with 3-hydroxydicarboxylic aciduria (PMID 1507493), due to acute intoxication associated with hopantenate occurs owing to pantothenic acid deficiency or the inhibition of CoA-requiring reactions during stress, i.e., infection, prolonged fasting, or malnutrition (PMID 2026687), and in a patient with thanatophoric dysplasia due to enhanced but incomplete oxidation of fatty acid, a consequence of a heterozygous point mutation, S249C in the fibroblast growth factor receptor 3 gene. (PMID 11879084).	3-Hydroxytetradecanedioate; 3-Hydroxytetradecanedioic acid		None	None	None	4.47333	4.3075	6.2545	2.7055	3.173	7.38367	7.2785	4.965	3.058	6.5825	1.6915	4.914	8.4565	1.7065	7.1885	
273.1710964_MZ	C14H26O5	Un	1.0	None	None	None	None	3-Hydroxytetradecanedioic acid is an unusual 3-hydroxydicarboxylic acid human metabolite found occasionally in urine. (PMID 2925825) High levels of 3-Hydroxytetradecanedioic acid (and other 3-hydroxydicarboxylic acids) were detected in the urine of a patient with 3-hydroxydicarboxylic aciduria (PMID 1507493), due to acute intoxication associated with hopantenate occurs owing to pantothenic acid deficiency or the inhibition of CoA-requiring reactions during stress, i.e., infection, prolonged fasting, or malnutrition (PMID 2026687), and in a patient with thanatophoric dysplasia due to enhanced but incomplete oxidation of fatty acid, a consequence of a heterozygous point mutation, S249C in the fibroblast growth factor receptor 3 gene. (PMID 11879084).	3-Hydroxytetradecanedioate; 3-Hydroxytetradecanedioic acid		None	None	None	7.3285	5.89667	8.07525	5.961	6.10633	6.227	9.70325	8.00525	6.83433	5.80775	6.45725	5.719	5.09725	6.33475	7.35125	5.86833	5.01	7.67775	
273.1711751_MZ	C14H26O5	Un	1.0	None	None	None	None	3-Hydroxytetradecanedioic acid is an unusual 3-hydroxydicarboxylic acid human metabolite found occasionally in urine. (PMID 2925825) High levels of 3-Hydroxytetradecanedioic acid (and other 3-hydroxydicarboxylic acids) were detected in the urine of a patient with 3-hydroxydicarboxylic aciduria (PMID 1507493), due to acute intoxication associated with hopantenate occurs owing to pantothenic acid deficiency or the inhibition of CoA-requiring reactions during stress, i.e., infection, prolonged fasting, or malnutrition (PMID 2026687), and in a patient with thanatophoric dysplasia due to enhanced but incomplete oxidation of fatty acid, a consequence of a heterozygous point mutation, S249C in the fibroblast growth factor receptor 3 gene. (PMID 11879084).	3-Hydroxytetradecanedioate; 3-Hydroxytetradecanedioic acid		None	None	None	5.282	2.134	6.061	2.134	3.53533	6.551	5.695	3.7435	3.0815	5.0145	2.8415	1.519	3.8665	7.3025	1.595	5.81	
273.1808658_MZ	C14H26O5	Un	1.0	None	None	None	None	3-Hydroxytetradecanedioic acid is an unusual 3-hydroxydicarboxylic acid human metabolite found occasionally in urine. (PMID 2925825) High levels of 3-Hydroxytetradecanedioic acid (and other 3-hydroxydicarboxylic acids) were detected in the urine of a patient with 3-hydroxydicarboxylic aciduria (PMID 1507493), due to acute intoxication associated with hopantenate occurs owing to pantothenic acid deficiency or the inhibition of CoA-requiring reactions during stress, i.e., infection, prolonged fasting, or malnutrition (PMID 2026687), and in a patient with thanatophoric dysplasia due to enhanced but incomplete oxidation of fatty acid, a consequence of a heterozygous point mutation, S249C in the fibroblast growth factor receptor 3 gene. (PMID 11879084).	3-Hydroxytetradecanedioate; 3-Hydroxytetradecanedioic acid		None	None	None	5.888	5.846	6.302	6.2205	2.97567	4.787	5.9305	4.03433	5.771	6.0085	6.196	4.5555	5.07	5.654	6.443	4.407	4.613	6.1305	
273.1847534_MZ	C14H26O5	Un	1.0	None	None	None	None	3-Hydroxytetradecanedioic acid is an unusual 3-hydroxydicarboxylic acid human metabolite found occasionally in urine. (PMID 2925825) High levels of 3-Hydroxytetradecanedioic acid (and other 3-hydroxydicarboxylic acids) were detected in the urine of a patient with 3-hydroxydicarboxylic aciduria (PMID 1507493), due to acute intoxication associated with hopantenate occurs owing to pantothenic acid deficiency or the inhibition of CoA-requiring reactions during stress, i.e., infection, prolonged fasting, or malnutrition (PMID 2026687), and in a patient with thanatophoric dysplasia due to enhanced but incomplete oxidation of fatty acid, a consequence of a heterozygous point mutation, S249C in the fibroblast growth factor receptor 3 gene. (PMID 11879084).	3-Hydroxytetradecanedioate; 3-Hydroxytetradecanedioic acid		None	None	None	4.132	4.7105	5.2295	2.58633	4.5935	4.79725	4.749	4.3455	4.532	4.3405	3.9055	3.7965	4.83525	5.27175	3.34575	4.89233	4.61025	
273.2131526_MZ	C14H26O5	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxytetradecanedioic acid is an unusual 3-hydroxydicarboxylic acid human metabolite found occasionally in urine. (PMID 2925825) High levels of 3-Hydroxytetradecanedioic acid (and other 3-hydroxydicarboxylic acids) were detected in the urine of a patient with 3-hydroxydicarboxylic aciduria (PMID 1507493), due to acute intoxication associated with hopantenate occurs owing to pantothenic acid deficiency or the inhibition of CoA-requiring reactions during stress, i.e., infection, prolonged fasting, or malnutrition (PMID 2026687), and in a patient with thanatophoric dysplasia due to enhanced but incomplete oxidation of fatty acid, a consequence of a heterozygous point mutation, S249C in the fibroblast growth factor receptor 3 gene. (PMID 11879084).	3-Hydroxytetradecanedioate; 3-Hydroxytetradecanedioic acid		None	None	None	4.12267	4.52967	3.32	4.1065	3.84167	4.607	4.7085	4.04925	4.06633	4.90725	4.037	3.55	5.04775	4.4815	4.0365	5.46533	4.78075	
274.0418346_MZ	C10H17N3O6	Un	1.0	None	None	None	None	Putative assignment. Norophthalmic acid or Gamma-Glutamylglutamine	gamma-Glu-gln; gamma-Glutamylglutamine; N-L-gamma-Glutamyl-L-Glutamine                		None	None	None	2.824	2.62767	2.66967	4.771	4.35075	2.21	4.34125	3.01475	3.5845	4.3265	3.572	4.12375	3.834	3.87933	3.744	2.9065	3.978	3.526	
274.0537234_MZ	C10H17N3O6	Un	1.0	None	None	None	None	Putative assignment. Norophthalmic acid or Gamma-Glutamylglutamine	gamma-Glu-gln; gamma-Glutamylglutamine; N-L-gamma-Glutamyl-L-Glutamine                		None	None	None	7.11625	5.42	6.17075	6.24325	5.516	6.52	7.33833	5.89975	5.28575	5.43	6.14375	5.746	4.733	4.975	5.764	5.213	4.99625	5.865	
274.0771849_MZ	C10H17N3O6	Un	1.0	None	None	None	None	Norophthalmic acid or Gamma-Glutamylglutamine	gamma-Glu-gln; gamma-Glutamylglutamine; N-L-gamma-Glutamyl-L-Glutamine                		None	None	None	4.0375	3.592	4.5775	4.9635	2.4415	3.807	4.06867	3.102	6.229	4.311	1.51	3.283	2.23767	4.5425	2.268	4.172	4.0215	
274.0820963_MZ	C10H17N3O6	Un	1.0	None	None	None	None	Norophthalmic acid or Gamma-Glutamylglutamine	gamma-Glu-gln; gamma-Glutamylglutamine; N-L-gamma-Glutamyl-L-Glutamine                		None	None	None	3.997	4.37033	3.03433	3.667	3.66667	3.011	4.519	3.8485	4.00367	4.8955	4.05933	4.4475	4.69467	4.238	5.133	3.29	3.7475	3.84967	
274.0903561_MZ	C10H17N3O6	Un	1.0	None	None	None	None	Norophthalmic acid or Gamma-Glutamylglutamine	gamma-Glu-gln; gamma-Glutamylglutamine; N-L-gamma-Glutamyl-L-Glutamine                		None	None	None	2.866	3.816	2.526	3.827	1.94267	2.574	3.67567	2.123	3.257	3.19267	2.55	3.2685	3.4785	3.939	2.04	2.634	4.2665	
274.0934257_MZ	C10H17N3O6	Un	1.0	None	None	None	None	Norophthalmic acid or Gamma-Glutamylglutamine	gamma-Glu-gln; gamma-Glutamylglutamine; N-L-gamma-Glutamyl-L-Glutamine                		None	None	None	7.545	8.09575	7.95975	8.98	7.944	9.495	7.29275	8.5815	7.944	8.793	8.147	8.2985	8.915	7.19025	8.20225	7.90175	8.3305	8.04525	
274.0935534_MZ	C10H17N3O6	Un	1.0	None	None	None	None	Norophthalmic acid or Gamma-Glutamylglutamine	gamma-Glu-gln; gamma-Glutamylglutamine; N-L-gamma-Glutamyl-L-Glutamine                		None	None	None	3.66375	5.5245	3.2735	3.897	3.69667	3.3785	3.24	5.831	3.26433	3.19033	3.06267	3.839	2.319	5.09	
274.0948187_MZ	C10H17N3O6	Un	1.0	None	None	None	None	Norophthalmic acid or Gamma-Glutamylglutamine	gamma-Glu-gln; gamma-Glutamylglutamine; N-L-gamma-Glutamyl-L-Glutamine                		None	None	None	8.0005	9.78025	8.983	11.0422	8.96925	10.151	8.774	8.8675	8.59925	8.792	9.3815	9.82825	10.6255	8.5655	8.9565	9.93625	9.4575	8.9445	
274.0948960_MZ	C10H17N3O6	Un	1.0	None	None	None	None	Norophthalmic acid or Gamma-Glutamylglutamine	gamma-Glu-gln; gamma-Glutamylglutamine; N-L-gamma-Glutamyl-L-Glutamine                		None	None	None	7.16133	7.36025	8.56225	7.264	8.24225	11.698	7.77125	7.91675	6.506	6.241	6.044	9.90875	9.06575	5.7755	5.8945	8.0475	9.22	7.232	
274.1101640_MZ	C10H17N3O6	Un	1.0	None	None	None	None	Norophthalmic acid or Gamma-Glutamylglutamine	gamma-Glu-gln; gamma-Glutamylglutamine; N-L-gamma-Glutamyl-L-Glutamine                		None	None	None	4.5345	5.4735	5.46875	3.896	5.33625	3.598	5.013	4.26525	4.4345	3.53467	4.594	5.51275	5.5775	4.97033	4.388	4.792	5.45775	4.529	
274.1393189_MZ	C10H17N3O6	Un	1.0	None	None	None	None	Putative assignment. Norophthalmic acid or Gamma-Glutamylglutamine	gamma-Glu-gln; gamma-Glutamylglutamine; N-L-gamma-Glutamyl-L-Glutamine                		None	None	None	2.918	0.191	3.11667	0.007	0.475	0.459	2.32	1.629	1.53667	0.107	3.763	1.71525	
274.1645327_MZ	C10H17N3O6	Un	1.0	None	None	None	None	Putative assignment. Norophthalmic acid or Gamma-Glutamylglutamine	gamma-Glu-gln; gamma-Glutamylglutamine; N-L-gamma-Glutamyl-L-Glutamine                		None	None	None	3.771	3.271	2.7345	1.7745	0.926	6.795	2.992	5.0155	3.312	2.84267	2.335	2.175	2.998	4.028	3.126	4.5395	
274.1843633_MZ	C10H17N3O6	Un	1.0	None	None	None	None	Putative assignment. Norophthalmic acid or Gamma-Glutamylglutamine	gamma-Glu-gln; gamma-Glutamylglutamine; N-L-gamma-Glutamyl-L-Glutamine                		None	None	None	4.7605	5.243	5.08925	4.96533	5.8465	4.834	5.96375	4.7285	5.364	4.612	4.546	7.04175	4.45	6.57825	4.7945	6.19475	6.861	4.25633	
274.2759324_MZ	C10H17N3O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Norophthalmic acid or Gamma-Glutamylglutamine	gamma-Glu-gln; gamma-Glutamylglutamine; N-L-gamma-Glutamyl-L-Glutamine                		None	None	None	11.8105	11.4585	11.3217	11.7507	11.2428	12.278	10.335	10.6552	10.526	11.226	10.5972	11.5848	11.1812	10.6733	10.747	11.953	11.4058	10.478	
275.0095184_MZ	C6H13O10P	Un	1.0	None	None	None	None	Intermediate in the Pentose phosphate pathway (KEGG).	6-O-Phosphono-D-gluconic acid; 6-p-Gluconate; 6-Phospho-D-gluconate; 6-Phospho-D-gluconic acid; 6-Phosphogluconate; 6-Phosphogluconic acid; D-Gluconic acid 6-(dihydrogen phosphate); D-Gluconic acid 6-phosphate; Gluconic acid-6-phosphate             		None	None	None	5.48125	4.61867	9.847	7.0175	4.1365	6.697	7.035	5.53175	6.479	7.21	5.4615	6.66933	11.029	6.38667	8.441	7.70975	8.51233	1.601	
275.0235576_MZ	C6H13O10P	Un	1.0	None	None	None	None	Intermediate in the Pentose phosphate pathway (KEGG).	6-O-Phosphono-D-gluconic acid; 6-p-Gluconate; 6-Phospho-D-gluconate; 6-Phospho-D-gluconic acid; 6-Phosphogluconate; 6-Phosphogluconic acid; D-Gluconic acid 6-(dihydrogen phosphate); D-Gluconic acid 6-phosphate; Gluconic acid-6-phosphate             		None	None	None	6.08933	5.146	6.0975	4.74633	4.483	6.556	6.972	8.11475	5.94475	4.336	4.4905	4.718	5.87575	5.73425	5.36	4.8485	5.15075	5.482	
275.0599382_MZ	C10H16N2O7	Un	1.0	None	None	None	None	Putative assignment. Gamma Glutamylglutamic acid is made of two glutamic acid molecules. Glutamic acid (Glu), also referred to as glutamate (the anion), is one of the 20 proteinogenic amino acids. It is not among the essential amino acids. Glutamate is a key molecule in cellular metabolism. In humans, dietary proteins are broken down by digestion into amino acids, which serves as metabolic fuel or other functional roles in the body. Glutamate is the most abundant fast excitatory neurotransmitter in the mammalian nervous system. At chemical synapses, glutamate is stored in vesicles. Nerve impulses trigger release of glutamate from the pre-synaptic cell. In the opposing post-synaptic cell, glutamate receptors, such as the NMDA receptor, bind glutamate and are activated. Because of its role in synaptic plasticity, it is believed that glutamic acid is involved in cognitive functions like learning and memory in the brain. Glutamate transporters are found in neuronal and glial membranes. They rapidly remove glutamate from the extracellular space. In brain injury or disease, they can work in reverse and excess glutamate can accumulate outside cells. This process causes calcium ions to enter cells via NMDA receptor channels, leading to neuronal damage and eventual cell death, and is called excitotoxicity. The mechanisms of cell death include: * Damage to mitochondria from excessively high intracellular Ca2+. * Glu/Ca2+-mediated promotion of transcription factors for pro-apoptotic genes, or downregulation of transcription factors for anti-apoptotic genes. Excitotoxicity due to glutamate occurs as part of the ischemic cascade and is associated with stroke and diseases like amyotrophic lateral sclerosis, lathyrism, and Alzheimer's disease. glutamic acid has been implicated in epileptic seizures. Microinjection of glutamic acid into neurons produces spontaneous depolarization around one second apart, and this firing pattern is similar to what is known as paroxysmal depolarizing shift in epileptic attacks. This change in the resting membrane potential at seizure foci could cause spontaneous opening of voltage activated calcium channels, leading to glutamic acid release and further depolarization. (http://en.wikipedia.org/wiki/Glutamic_acid).	gamma-Glutamylglutamate; N-gamma-L-Glutamyl-L-glutamic acid		None	None	None	4.095	7.8505	6.924	4.0675	4.136	3.161	7.3985	5.968	
275.0773768_MZ	C10H16N2O7	Un	1.0	None	None	None	None	Gamma Glutamylglutamic acid is made of two glutamic acid molecules. Glutamic acid (Glu), also referred to as glutamate (the anion), is one of the 20 proteinogenic amino acids. It is not among the essential amino acids. Glutamate is a key molecule in cellular metabolism. In humans, dietary proteins are broken down by digestion into amino acids, which serves as metabolic fuel or other functional roles in the body. Glutamate is the most abundant fast excitatory neurotransmitter in the mammalian nervous system. At chemical synapses, glutamate is stored in vesicles. Nerve impulses trigger release of glutamate from the pre-synaptic cell. In the opposing post-synaptic cell, glutamate receptors, such as the NMDA receptor, bind glutamate and are activated. Because of its role in synaptic plasticity, it is believed that glutamic acid is involved in cognitive functions like learning and memory in the brain. Glutamate transporters are found in neuronal and glial membranes. They rapidly remove glutamate from the extracellular space. In brain injury or disease, they can work in reverse and excess glutamate can accumulate outside cells. This process causes calcium ions to enter cells via NMDA receptor channels, leading to neuronal damage and eventual cell death, and is called excitotoxicity. The mechanisms of cell death include: * Damage to mitochondria from excessively high intracellular Ca2+. * Glu/Ca2+-mediated promotion of transcription factors for pro-apoptotic genes, or downregulation of transcription factors for anti-apoptotic genes. Excitotoxicity due to glutamate occurs as part of the ischemic cascade and is associated with stroke and diseases like amyotrophic lateral sclerosis, lathyrism, and Alzheimer's disease. glutamic acid has been implicated in epileptic seizures. Microinjection of glutamic acid into neurons produces spontaneous depolarization around one second apart, and this firing pattern is similar to what is known as paroxysmal depolarizing shift in epileptic attacks. This change in the resting membrane potential at seizure foci could cause spontaneous opening of voltage activated calcium channels, leading to glutamic acid release and further depolarization. (http://en.wikipedia.org/wiki/Glutamic_acid).	gamma-Glutamylglutamate; N-gamma-L-Glutamyl-L-glutamic acid		None	None	None	7.178	6.3225	8.40975	8.182	6.59325	7.493	4.92425	6.95	6.344	8.06675	6.65525	7.34225	6.7865	6.144	7.66225	6.94875	8.02175	7.4715	
275.0799998_MZ	C10H16N2O7	Un	1.0	None	None	None	None	Gamma Glutamylglutamic acid is made of two glutamic acid molecules. Glutamic acid (Glu), also referred to as glutamate (the anion), is one of the 20 proteinogenic amino acids. It is not among the essential amino acids. Glutamate is a key molecule in cellular metabolism. In humans, dietary proteins are broken down by digestion into amino acids, which serves as metabolic fuel or other functional roles in the body. Glutamate is the most abundant fast excitatory neurotransmitter in the mammalian nervous system. At chemical synapses, glutamate is stored in vesicles. Nerve impulses trigger release of glutamate from the pre-synaptic cell. In the opposing post-synaptic cell, glutamate receptors, such as the NMDA receptor, bind glutamate and are activated. Because of its role in synaptic plasticity, it is believed that glutamic acid is involved in cognitive functions like learning and memory in the brain. Glutamate transporters are found in neuronal and glial membranes. They rapidly remove glutamate from the extracellular space. In brain injury or disease, they can work in reverse and excess glutamate can accumulate outside cells. This process causes calcium ions to enter cells via NMDA receptor channels, leading to neuronal damage and eventual cell death, and is called excitotoxicity. The mechanisms of cell death include: * Damage to mitochondria from excessively high intracellular Ca2+. * Glu/Ca2+-mediated promotion of transcription factors for pro-apoptotic genes, or downregulation of transcription factors for anti-apoptotic genes. Excitotoxicity due to glutamate occurs as part of the ischemic cascade and is associated with stroke and diseases like amyotrophic lateral sclerosis, lathyrism, and Alzheimer's disease. glutamic acid has been implicated in epileptic seizures. Microinjection of glutamic acid into neurons produces spontaneous depolarization around one second apart, and this firing pattern is similar to what is known as paroxysmal depolarizing shift in epileptic attacks. This change in the resting membrane potential at seizure foci could cause spontaneous opening of voltage activated calcium channels, leading to glutamic acid release and further depolarization. (http://en.wikipedia.org/wiki/Glutamic_acid).	gamma-Glutamylglutamate; N-gamma-L-Glutamyl-L-glutamic acid		None	None	None	4.766	5.92633	4.5755	4.48267	6.52175	5.539	2.654	4.738	4.3765	5.3595	4.21	6.138	5.20033	4.352	4.041	5.53425	5.73567	4.04825	
275.0962321_MZ	C10H16N2O7	Un	1.0	None	None	None	None	Gamma Glutamylglutamic acid is made of two glutamic acid molecules. Glutamic acid (Glu), also referred to as glutamate (the anion), is one of the 20 proteinogenic amino acids. It is not among the essential amino acids. Glutamate is a key molecule in cellular metabolism. In humans, dietary proteins are broken down by digestion into amino acids, which serves as metabolic fuel or other functional roles in the body. Glutamate is the most abundant fast excitatory neurotransmitter in the mammalian nervous system. At chemical synapses, glutamate is stored in vesicles. Nerve impulses trigger release of glutamate from the pre-synaptic cell. In the opposing post-synaptic cell, glutamate receptors, such as the NMDA receptor, bind glutamate and are activated. Because of its role in synaptic plasticity, it is believed that glutamic acid is involved in cognitive functions like learning and memory in the brain. Glutamate transporters are found in neuronal and glial membranes. They rapidly remove glutamate from the extracellular space. In brain injury or disease, they can work in reverse and excess glutamate can accumulate outside cells. This process causes calcium ions to enter cells via NMDA receptor channels, leading to neuronal damage and eventual cell death, and is called excitotoxicity. The mechanisms of cell death include: * Damage to mitochondria from excessively high intracellular Ca2+. * Glu/Ca2+-mediated promotion of transcription factors for pro-apoptotic genes, or downregulation of transcription factors for anti-apoptotic genes. Excitotoxicity due to glutamate occurs as part of the ischemic cascade and is associated with stroke and diseases like amyotrophic lateral sclerosis, lathyrism, and Alzheimer's disease. glutamic acid has been implicated in epileptic seizures. Microinjection of glutamic acid into neurons produces spontaneous depolarization around one second apart, and this firing pattern is similar to what is known as paroxysmal depolarizing shift in epileptic attacks. This change in the resting membrane potential at seizure foci could cause spontaneous opening of voltage activated calcium channels, leading to glutamic acid release and further depolarization. (http://en.wikipedia.org/wiki/Glutamic_acid).	gamma-Glutamylglutamate; N-gamma-L-Glutamyl-L-glutamic acid		None	None	None	6.08033	4.304	5.97675	3.272	3.813	6.57575	5.6295	4.6985	4.29633	3.501	5.70833	5.08225	4.54925	7.09725	5.68533	5.85067	5.477	
275.0962609_MZ	C10H16N2O7	Un	1.0	None	None	None	None	Gamma Glutamylglutamic acid is made of two glutamic acid molecules. Glutamic acid (Glu), also referred to as glutamate (the anion), is one of the 20 proteinogenic amino acids. It is not among the essential amino acids. Glutamate is a key molecule in cellular metabolism. In humans, dietary proteins are broken down by digestion into amino acids, which serves as metabolic fuel or other functional roles in the body. Glutamate is the most abundant fast excitatory neurotransmitter in the mammalian nervous system. At chemical synapses, glutamate is stored in vesicles. Nerve impulses trigger release of glutamate from the pre-synaptic cell. In the opposing post-synaptic cell, glutamate receptors, such as the NMDA receptor, bind glutamate and are activated. Because of its role in synaptic plasticity, it is believed that glutamic acid is involved in cognitive functions like learning and memory in the brain. Glutamate transporters are found in neuronal and glial membranes. They rapidly remove glutamate from the extracellular space. In brain injury or disease, they can work in reverse and excess glutamate can accumulate outside cells. This process causes calcium ions to enter cells via NMDA receptor channels, leading to neuronal damage and eventual cell death, and is called excitotoxicity. The mechanisms of cell death include: * Damage to mitochondria from excessively high intracellular Ca2+. * Glu/Ca2+-mediated promotion of transcription factors for pro-apoptotic genes, or downregulation of transcription factors for anti-apoptotic genes. Excitotoxicity due to glutamate occurs as part of the ischemic cascade and is associated with stroke and diseases like amyotrophic lateral sclerosis, lathyrism, and Alzheimer's disease. glutamic acid has been implicated in epileptic seizures. Microinjection of glutamic acid into neurons produces spontaneous depolarization around one second apart, and this firing pattern is similar to what is known as paroxysmal depolarizing shift in epileptic attacks. This change in the resting membrane potential at seizure foci could cause spontaneous opening of voltage activated calcium channels, leading to glutamic acid release and further depolarization. (http://en.wikipedia.org/wiki/Glutamic_acid).	gamma-Glutamylglutamate; N-gamma-L-Glutamyl-L-glutamic acid		None	None	None	5.93525	2.78667	6.0445	3.02933	2.0705	6.5735	6.146	4.38933	3.42567	3.46367	6.32	3.47333	2.54833	6.78275	5.756	6.373	4.662	
275.1104403_MZ	C11H20N2O6	Un	1.0	None	None	None	None	Saccharopine is an intermediate in the degradation of lysine, formed by condensation of lysine and alpha-ketoglutarate. The saccharopine pathway is the main route for lysine degradation in mammal and its first two reactions are catalyzed by enzymatic activities known as lysine-oxoglutarate reductase (LOR) and saccharopine dehydrogenase (SDH), which reside on a single bifunctional polypeptide (EC EC 1.5.1.8, LOR/SDH). The reactions involved by saccharopine dehydrogenases have a very strict substrate specificity for L-lysine, 2-oxoglutarate and NADPH. LOR/SDH has been detected in a number of mammalian tissues, mainly in the liver and kidney, contributing not only to the general nitrogen balance in the organism but also to the controlled conversion of lysine into ketone bodies. A tetrameric form has also been observed in human liver and placenta. LOR activity has also been detected in brain mitochondria during embryonic development, and this opens the question of whether the degradation of lysine has any functional significance during brain development and puts a new focus on the nutritional requirements for lysine in gestation and infancy. Finally, LOR and/or SDH deficiencies seem to be involved in a human autosomic genetic disorder known as familial hyperlysinemia, which is characterized by serious defects in the functioning of the nervous system, and characterized by deficiency in lysine-ketoglutarate reductase, saccharopine dehydrogenase, and saccharopine oxidoreductase activities. Saccharopinuria (high amounts of saccharopine in the urine) and saccharopinemia (an excess of saccharopine in the blood) are conditions present in some inherited disorders of lysine degradation. (PMID: 463877, 10567240, 10772957, 4809305).	(S)-N-(5-amino-5-carboxypentyl)-L-Glutamic acid; epsilon-N-(L-Glutar-2-yl)-L-lysine; L-N-(5-Amino-5-carboxypentyl)-Glutamic acid; L-Saccharopin; L-Saccharopine; N(6)-(L-1; 3-Dicarboxypropyl)-L-lysine; N-(5-Amino-5-carboxypentyl)-glutamic acid; N-(5-Amino-5-carboxypentyl)-L-glutamic acid; N-[(5S)-5-Amino-5-carboxypentyl]-L-Glutamic acid; N6-(L-1; 3-Dicarboxypropyl)-L-lysine; Saccharopin            		None	None	None	5.49533	5.1935	4.9845	4.86875	5.92925	6.457	4.747	5.0845	4.478	5.0365	5.5025	5.3215	5.59875	4.94875	4.55425	5.405	4.636	4.973	
275.1139059_MZ	C11H20N2O6	Un	1.0	None	None	None	None	Saccharopine is an intermediate in the degradation of lysine, formed by condensation of lysine and alpha-ketoglutarate. The saccharopine pathway is the main route for lysine degradation in mammal and its first two reactions are catalyzed by enzymatic activities known as lysine-oxoglutarate reductase (LOR) and saccharopine dehydrogenase (SDH), which reside on a single bifunctional polypeptide (EC EC 1.5.1.8, LOR/SDH). The reactions involved by saccharopine dehydrogenases have a very strict substrate specificity for L-lysine, 2-oxoglutarate and NADPH. LOR/SDH has been detected in a number of mammalian tissues, mainly in the liver and kidney, contributing not only to the general nitrogen balance in the organism but also to the controlled conversion of lysine into ketone bodies. A tetrameric form has also been observed in human liver and placenta. LOR activity has also been detected in brain mitochondria during embryonic development, and this opens the question of whether the degradation of lysine has any functional significance during brain development and puts a new focus on the nutritional requirements for lysine in gestation and infancy. Finally, LOR and/or SDH deficiencies seem to be involved in a human autosomic genetic disorder known as familial hyperlysinemia, which is characterized by serious defects in the functioning of the nervous system, and characterized by deficiency in lysine-ketoglutarate reductase, saccharopine dehydrogenase, and saccharopine oxidoreductase activities. Saccharopinuria (high amounts of saccharopine in the urine) and saccharopinemia (an excess of saccharopine in the blood) are conditions present in some inherited disorders of lysine degradation. (PMID: 463877, 10567240, 10772957, 4809305).	(S)-N-(5-amino-5-carboxypentyl)-L-Glutamic acid; epsilon-N-(L-Glutar-2-yl)-L-lysine; L-N-(5-Amino-5-carboxypentyl)-Glutamic acid; L-Saccharopin; L-Saccharopine; N(6)-(L-1; 3-Dicarboxypropyl)-L-lysine; N-(5-Amino-5-carboxypentyl)-glutamic acid; N-(5-Amino-5-carboxypentyl)-L-glutamic acid; N-[(5S)-5-Amino-5-carboxypentyl]-L-Glutamic acid; N6-(L-1; 3-Dicarboxypropyl)-L-lysine; Saccharopin            		None	None	None	4.567	3.9895	4.3115	2.047	3.713	6.981	5.8635	5.2215	3.749	5.78	2.315	4.947	6.158	4.583	3.5455	6.0355	
275.1309151_MZ	C11H20N2O6	Un	1.0	None	None	None	None	Saccharopine is an intermediate in the degradation of lysine, formed by condensation of lysine and alpha-ketoglutarate. The saccharopine pathway is the main route for lysine degradation in mammal and its first two reactions are catalyzed by enzymatic activities known as lysine-oxoglutarate reductase (LOR) and saccharopine dehydrogenase (SDH), which reside on a single bifunctional polypeptide (EC EC 1.5.1.8, LOR/SDH). The reactions involved by saccharopine dehydrogenases have a very strict substrate specificity for L-lysine, 2-oxoglutarate and NADPH. LOR/SDH has been detected in a number of mammalian tissues, mainly in the liver and kidney, contributing not only to the general nitrogen balance in the organism but also to the controlled conversion of lysine into ketone bodies. A tetrameric form has also been observed in human liver and placenta. LOR activity has also been detected in brain mitochondria during embryonic development, and this opens the question of whether the degradation of lysine has any functional significance during brain development and puts a new focus on the nutritional requirements for lysine in gestation and infancy. Finally, LOR and/or SDH deficiencies seem to be involved in a human autosomic genetic disorder known as familial hyperlysinemia, which is characterized by serious defects in the functioning of the nervous system, and characterized by deficiency in lysine-ketoglutarate reductase, saccharopine dehydrogenase, and saccharopine oxidoreductase activities. Saccharopinuria (high amounts of saccharopine in the urine) and saccharopinemia (an excess of saccharopine in the blood) are conditions present in some inherited disorders of lysine degradation. (PMID: 463877, 10567240, 10772957, 4809305).	(S)-N-(5-amino-5-carboxypentyl)-L-Glutamic acid; epsilon-N-(L-Glutar-2-yl)-L-lysine; L-N-(5-Amino-5-carboxypentyl)-Glutamic acid; L-Saccharopin; L-Saccharopine; N(6)-(L-1; 3-Dicarboxypropyl)-L-lysine; N-(5-Amino-5-carboxypentyl)-glutamic acid; N-(5-Amino-5-carboxypentyl)-L-glutamic acid; N-[(5S)-5-Amino-5-carboxypentyl]-L-Glutamic acid; N6-(L-1; 3-Dicarboxypropyl)-L-lysine; Saccharopin            		None	None	None	6.038	5.821	3.9265	6.343	5.61975	2.53733	3.668	3.457	3.882	4.9765	6.3195	4.4025	5.91525	5.67975	6.475	5.407	5.4115	
275.1492990_MZ	C11H20N2O6	Un	1.0	None	None	None	None	Saccharopine is an intermediate in the degradation of lysine, formed by condensation of lysine and alpha-ketoglutarate. The saccharopine pathway is the main route for lysine degradation in mammal and its first two reactions are catalyzed by enzymatic activities known as lysine-oxoglutarate reductase (LOR) and saccharopine dehydrogenase (SDH), which reside on a single bifunctional polypeptide (EC EC 1.5.1.8, LOR/SDH). The reactions involved by saccharopine dehydrogenases have a very strict substrate specificity for L-lysine, 2-oxoglutarate and NADPH. LOR/SDH has been detected in a number of mammalian tissues, mainly in the liver and kidney, contributing not only to the general nitrogen balance in the organism but also to the controlled conversion of lysine into ketone bodies. A tetrameric form has also been observed in human liver and placenta. LOR activity has also been detected in brain mitochondria during embryonic development, and this opens the question of whether the degradation of lysine has any functional significance during brain development and puts a new focus on the nutritional requirements for lysine in gestation and infancy. Finally, LOR and/or SDH deficiencies seem to be involved in a human autosomic genetic disorder known as familial hyperlysinemia, which is characterized by serious defects in the functioning of the nervous system, and characterized by deficiency in lysine-ketoglutarate reductase, saccharopine dehydrogenase, and saccharopine oxidoreductase activities. Saccharopinuria (high amounts of saccharopine in the urine) and saccharopinemia (an excess of saccharopine in the blood) are conditions present in some inherited disorders of lysine degradation. (PMID: 463877, 10567240, 10772957, 4809305).	(S)-N-(5-amino-5-carboxypentyl)-L-Glutamic acid; epsilon-N-(L-Glutar-2-yl)-L-lysine; L-N-(5-Amino-5-carboxypentyl)-Glutamic acid; L-Saccharopin; L-Saccharopine; N(6)-(L-1; 3-Dicarboxypropyl)-L-lysine; N-(5-Amino-5-carboxypentyl)-glutamic acid; N-(5-Amino-5-carboxypentyl)-L-glutamic acid; N-[(5S)-5-Amino-5-carboxypentyl]-L-Glutamic acid; N6-(L-1; 3-Dicarboxypropyl)-L-lysine; Saccharopin            		None	None	None	4.74	2.517	2.084	4.0565	3.643	7.064	4.6185	5.9285	3.4045	5.057	3.723	2.362	4.5405	3.919	3.361	3.405	6.371	
275.1504871_MZ	C11H20N2O6	Un	1.0	None	None	None	None	Saccharopine is an intermediate in the degradation of lysine, formed by condensation of lysine and alpha-ketoglutarate. The saccharopine pathway is the main route for lysine degradation in mammal and its first two reactions are catalyzed by enzymatic activities known as lysine-oxoglutarate reductase (LOR) and saccharopine dehydrogenase (SDH), which reside on a single bifunctional polypeptide (EC EC 1.5.1.8, LOR/SDH). The reactions involved by saccharopine dehydrogenases have a very strict substrate specificity for L-lysine, 2-oxoglutarate and NADPH. LOR/SDH has been detected in a number of mammalian tissues, mainly in the liver and kidney, contributing not only to the general nitrogen balance in the organism but also to the controlled conversion of lysine into ketone bodies. A tetrameric form has also been observed in human liver and placenta. LOR activity has also been detected in brain mitochondria during embryonic development, and this opens the question of whether the degradation of lysine has any functional significance during brain development and puts a new focus on the nutritional requirements for lysine in gestation and infancy. Finally, LOR and/or SDH deficiencies seem to be involved in a human autosomic genetic disorder known as familial hyperlysinemia, which is characterized by serious defects in the functioning of the nervous system, and characterized by deficiency in lysine-ketoglutarate reductase, saccharopine dehydrogenase, and saccharopine oxidoreductase activities. Saccharopinuria (high amounts of saccharopine in the urine) and saccharopinemia (an excess of saccharopine in the blood) are conditions present in some inherited disorders of lysine degradation. (PMID: 463877, 10567240, 10772957, 4809305).	(S)-N-(5-amino-5-carboxypentyl)-L-Glutamic acid; epsilon-N-(L-Glutar-2-yl)-L-lysine; L-N-(5-Amino-5-carboxypentyl)-Glutamic acid; L-Saccharopin; L-Saccharopine; N(6)-(L-1; 3-Dicarboxypropyl)-L-lysine; N-(5-Amino-5-carboxypentyl)-glutamic acid; N-(5-Amino-5-carboxypentyl)-L-glutamic acid; N-[(5S)-5-Amino-5-carboxypentyl]-L-Glutamic acid; N6-(L-1; 3-Dicarboxypropyl)-L-lysine; Saccharopin            		None	None	None	3.826	3.72	2.942	3.218	3.086	7.471	5.323	5.802	2.769	5.516	3.696	2.829	4.2415	2.906	2.116	6.2865	
275.1671348_MZ	C18H28O2	Un	1.0	None	None	None	None	Putative assignment. 19-Norandrosterone or 19-Nor-5-androstenediol or 19-Noretiocholanolone or Stearidonic acid	6; 9; 12; 15-Octadecatetraenoate; 6; 9; 12; 15-Octadecatetraenoic acid; Stearidonic acid; Stearidonic acid C18:4		None	None	None	3.9135	3.285	5.41033	7.5245	3.23333	0.828	3.42033	5.10525	4.20433	4.411	4.06233	3.8615	2.3455	3.431	2.38833	2.754	4.11967	4.26433	
275.1817109_MZ	C18H28O2	Un	1.0	None	None	None	None	19-Norandrosterone or 19-Nor-5-androstenediol or 19-Noretiocholanolone or Stearidonic acid	6; 9; 12; 15-Octadecatetraenoate; 6; 9; 12; 15-Octadecatetraenoic acid; Stearidonic acid; Stearidonic acid C18:4		None	None	None	3.04067	2.9745	2.9495	4.2395	2.238	3.595	3.22475	2.8385	3.149	3.554	2.58525	3.342	2.4525	3.48325	3.269	3.5265	3.18533	3.16825	
275.1864702_MZ	C18H28O2	Un	1.0	None	None	None	None	19-Norandrosterone or 19-Nor-5-androstenediol or 19-Noretiocholanolone or Stearidonic acid	6; 9; 12; 15-Octadecatetraenoate; 6; 9; 12; 15-Octadecatetraenoic acid; Stearidonic acid; Stearidonic acid C18:4		None	None	None	5.407	9.113	6.021	4.8085	4.156	3.578	3.8675	6.479	6.35	
275.1867022_MZ	C18H28O2	Un	1.0	None	None	None	None	19-Norandrosterone or 19-Nor-5-androstenediol or 19-Noretiocholanolone or Stearidonic acid	6; 9; 12; 15-Octadecatetraenoate; 6; 9; 12; 15-Octadecatetraenoic acid; Stearidonic acid; Stearidonic acid C18:4		None	None	None	4.6265	4.549	1.7055	2.502	2.888	8.831	6.2945	4.885	4.543	5.2175	4.8595	7.139	6.3705	
276.0200827_MZ	C18H28O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 19-Norandrosterone or 19-Nor-5-androstenediol or 19-Noretiocholanolone or Stearidonic acid	6; 9; 12; 15-Octadecatetraenoate; 6; 9; 12; 15-Octadecatetraenoic acid; Stearidonic acid; Stearidonic acid C18:4		None	None	None	6.329	6.6145	4.549	6.58467	0.005	3.339	2.7935	6.693	5.73	5.425	6.1405	4.055	4.407	5.4725	6.5395	6.705	
276.1017648_MZ	C18H28O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 19-Norandrosterone or 19-Nor-5-androstenediol or 19-Noretiocholanolone or Stearidonic acid	6; 9; 12; 15-Octadecatetraenoate; 6; 9; 12; 15-Octadecatetraenoic acid; Stearidonic acid; Stearidonic acid C18:4		None	None	None	7.2815	7.0095	6.68225	6.848	6.62725	7.875	6.456	7.0175	6.1295	6.30175	6.27325	7.2915	6.11325	6.23125	7.03725	7.65175	6.64975	6.74025	
276.1115441_MZ	C18H28O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 19-Norandrosterone or 19-Nor-5-androstenediol or 19-Noretiocholanolone or Stearidonic acid	6; 9; 12; 15-Octadecatetraenoate; 6; 9; 12; 15-Octadecatetraenoic acid; Stearidonic acid; Stearidonic acid C18:4		None	None	None	8.82925	9.52475	9.3135	9.45175	9.2705	9.784	9.083	9.72475	9.75825	8.641	8.86025	9.7365	10.115	8.8545	9.7205	8.65425	9.7965	10.3387	
276.1153847_MZ	C18H28O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 19-Norandrosterone or 19-Nor-5-androstenediol or 19-Noretiocholanolone or Stearidonic acid	6; 9; 12; 15-Octadecatetraenoate; 6; 9; 12; 15-Octadecatetraenoic acid; Stearidonic acid; Stearidonic acid C18:4		None	None	None	2.7185	5.202	3.84375	4.831	4.744	2.21667	3.03175	2.79867	4.41733	3.42133	4.45667	3.48625	2.597	3.832	3.0845	3.4335	3.52667	
276.1413080_MZ	C18H28O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 19-Norandrosterone or 19-Nor-5-androstenediol or 19-Noretiocholanolone or Stearidonic acid	6; 9; 12; 15-Octadecatetraenoate; 6; 9; 12; 15-Octadecatetraenoic acid; Stearidonic acid; Stearidonic acid C18:4		None	None	None	6.22825	7.63667	7.74575	6.895	7.2505	8.176	6.22075	8.5255	7.17525	6.171	6.37075	6.66375	7.8075	6.07025	7.897	6.46075	8.3625	7.13625	
276.1966583_MZ	C16H22O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Alpha-CEHC or Monoethylhexyl phthalic acid	2; 5; 7; 8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman; 6-Hydroxy-2; 5; 7; 8-tetramethyl-2-Chromanpropionic acid; 6-Hydroxy-2-(2-carboxylethyl)-2; 5; 7; 8-tetramethylchroman; 6-Hydroxy-2-carboxylethyl-2; 5; 7; 8-tetramethylchroman; alpha-CEHC               		None	None	None	1.474	1.573	2.6275	0.927	3.505	0.8	0.425	0.8005	0.649	3.50233	2.389	0.463	0.481	2.08067	4.5685	
277.0066472_MZ	C16H22O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Alpha-CEHC or Monoethylhexyl phthalic acid	2; 5; 7; 8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman; 6-Hydroxy-2; 5; 7; 8-tetramethyl-2-Chromanpropionic acid; 6-Hydroxy-2-(2-carboxylethyl)-2; 5; 7; 8-tetramethylchroman; 6-Hydroxy-2-carboxylethyl-2; 5; 7; 8-tetramethylchroman; alpha-CEHC               		None	None	None	8.063	6.092	8.7545	8.567	4.091	4.762	7.422	5.7285	5.8735	7.5195	4.62	5.1735	4.2515	5.451	7.1595	5.685	3.128	6.9755	
277.0614651_MZ	C16H22O4	Un	1.0	None	None	None	None	Putative assignment. Alpha-CEHC or Monoethylhexyl phthalic acid	2; 5; 7; 8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman; 6-Hydroxy-2; 5; 7; 8-tetramethyl-2-Chromanpropionic acid; 6-Hydroxy-2-(2-carboxylethyl)-2; 5; 7; 8-tetramethylchroman; 6-Hydroxy-2-carboxylethyl-2; 5; 7; 8-tetramethylchroman; alpha-CEHC               		None	None	None	3.979	2.909	4.869	3.591	3.641	2.998	3.393	4.1185	2.795	3.116	2.958	3.77275	1.775	2.027	2.554	3.8945	4.63367	3.7065	
277.0996409_MZ	C16H22O4	Un	1.0	None	None	None	None	Putative assignment. Alpha-CEHC or Monoethylhexyl phthalic acid	2; 5; 7; 8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman; 6-Hydroxy-2; 5; 7; 8-tetramethyl-2-Chromanpropionic acid; 6-Hydroxy-2-(2-carboxylethyl)-2; 5; 7; 8-tetramethylchroman; 6-Hydroxy-2-carboxylethyl-2; 5; 7; 8-tetramethylchroman; alpha-CEHC               		None	None	None	5.7295	6.09733	4.67033	5.71833	7.404	7.122	4.288	6.76475	5.50775	6.5235	5.87	5.995	6.8905	6.7155	4.767	5.91825	6.56175	4.9645	
277.1037022_MZ	C16H22O4	Un	1.0	None	None	None	None	Putative assignment. Alpha-CEHC or Monoethylhexyl phthalic acid	2; 5; 7; 8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman; 6-Hydroxy-2; 5; 7; 8-tetramethyl-2-Chromanpropionic acid; 6-Hydroxy-2-(2-carboxylethyl)-2; 5; 7; 8-tetramethylchroman; 6-Hydroxy-2-carboxylethyl-2; 5; 7; 8-tetramethylchroman; alpha-CEHC               		None	None	None	7.623	7.0005	7.978	8.20475	7.02725	8.495	6.967	8.0395	7.593	8.0165	7.51225	8.283	8.20725	7.478	7.71775	7.9615	8.3415	7.8315	
277.1188996_MZ	C16H22O4	Un	1.0	None	None	None	None	Alpha-CEHC or Monoethylhexyl phthalic acid	2; 5; 7; 8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman; 6-Hydroxy-2; 5; 7; 8-tetramethyl-2-Chromanpropionic acid; 6-Hydroxy-2-(2-carboxylethyl)-2; 5; 7; 8-tetramethylchroman; 6-Hydroxy-2-carboxylethyl-2; 5; 7; 8-tetramethylchroman; alpha-CEHC               		None	None	None	3.50167	3.417	3.402	3.59967	5.13967	3.555	3.695	2.84925	2.79	3.9825	2.99233	3.9395	2.9725	2.45533	3.2915	3.6535	3.9	4.593	
277.1294248_MZ	C16H22O4	Un	1.0	None	None	None	None	Alpha-CEHC or Monoethylhexyl phthalic acid	2; 5; 7; 8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman; 6-Hydroxy-2; 5; 7; 8-tetramethyl-2-Chromanpropionic acid; 6-Hydroxy-2-(2-carboxylethyl)-2; 5; 7; 8-tetramethylchroman; 6-Hydroxy-2-carboxylethyl-2; 5; 7; 8-tetramethylchroman; alpha-CEHC               		None	None	None	4.50667	5.177	4.68867	4.133	4.693	5.082	8.884	7.0405	6.742	4.7405	5.42467	3.58267	4.174	6.067	7.148	3.466	3.48033	7.1925	
277.1295444_MZ	C16H22O4	Un	1.0	None	None	None	None	Alpha-CEHC or Monoethylhexyl phthalic acid	2; 5; 7; 8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman; 6-Hydroxy-2; 5; 7; 8-tetramethyl-2-Chromanpropionic acid; 6-Hydroxy-2-(2-carboxylethyl)-2; 5; 7; 8-tetramethylchroman; 6-Hydroxy-2-carboxylethyl-2; 5; 7; 8-tetramethylchroman; alpha-CEHC               		None	None	None	6.0615	5.454	5.5365	5.462	5.101	4.867	9.2825	7.1475	7.479	5.009	7.048	4.3655	4.5285	6.724	7.1085	3.3265	5.619	7.516	
277.1362862_MZ	C16H22O4	Un	1.0	None	None	None	None	Alpha-CEHC or Monoethylhexyl phthalic acid	2; 5; 7; 8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman; 6-Hydroxy-2; 5; 7; 8-tetramethyl-2-Chromanpropionic acid; 6-Hydroxy-2-(2-carboxylethyl)-2; 5; 7; 8-tetramethylchroman; 6-Hydroxy-2-carboxylethyl-2; 5; 7; 8-tetramethylchroman; alpha-CEHC               		None	None	None	7.1035	6.215	8.01875	7.12867	6.866	6.366	8.328	6.88025	6.36533	6.67367	5.846	6.6815	8.56025	5.20525	5.827	5.31475	5.37275	7.2425	
277.1443725_MZ	C16H22O4	Un	1.0	None	None	None	None	Alpha-CEHC or Monoethylhexyl phthalic acid	2; 5; 7; 8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman; 6-Hydroxy-2; 5; 7; 8-tetramethyl-2-Chromanpropionic acid; 6-Hydroxy-2-(2-carboxylethyl)-2; 5; 7; 8-tetramethylchroman; 6-Hydroxy-2-carboxylethyl-2; 5; 7; 8-tetramethylchroman; alpha-CEHC               		None	None	None	8.386	8.045	7.86475	8.2965	7.83075	8.571	7.4885	7.2645	7.60975	8.2815	7.65275	8.29675	7.94575	7.6365	7.529	8.5195	8.27075	7.429	
277.1452463_MZ	C16H22O4	Un	1.0	None	None	None	None	Alpha-CEHC or Monoethylhexyl phthalic acid	2; 5; 7; 8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman; 6-Hydroxy-2; 5; 7; 8-tetramethyl-2-Chromanpropionic acid; 6-Hydroxy-2-(2-carboxylethyl)-2; 5; 7; 8-tetramethylchroman; 6-Hydroxy-2-carboxylethyl-2; 5; 7; 8-tetramethylchroman; alpha-CEHC               		None	None	None	5.09475	5.0805	5.22575	4.508	4.95225	6.142	4.499	5.38925	4.18625	4.16375	4.464	5.52275	4.1675	4.2055	5.1325	5.97325	4.8495	4.777	
277.1459569_MZ	C16H22O4	Un	1.0	None	None	None	None	Alpha-CEHC or Monoethylhexyl phthalic acid	2; 5; 7; 8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman; 6-Hydroxy-2; 5; 7; 8-tetramethyl-2-Chromanpropionic acid; 6-Hydroxy-2-(2-carboxylethyl)-2; 5; 7; 8-tetramethylchroman; 6-Hydroxy-2-carboxylethyl-2; 5; 7; 8-tetramethylchroman; alpha-CEHC               		None	None	None	3.945	3.287	3.75525	3.09533	3.283	4.527	3.00875	4.29075	2.456	3.184	3.67475	4.65125	3.1545	2.972	4.19233	4.7295	2.7495	3.951	
277.1478903_MZ	C16H22O4	Un	1.0	None	None	None	None	Alpha-CEHC or Monoethylhexyl phthalic acid	2; 5; 7; 8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman; 6-Hydroxy-2; 5; 7; 8-tetramethyl-2-Chromanpropionic acid; 6-Hydroxy-2-(2-carboxylethyl)-2; 5; 7; 8-tetramethylchroman; 6-Hydroxy-2-carboxylethyl-2; 5; 7; 8-tetramethylchroman; alpha-CEHC               		None	None	None	4.35075	3.61733	5.08275	4.464	3.95925	2.252	4.693	3.87375	3.88625	3.942	4.5975	4.457	3.9	5.40925	4.89575	4.946	4.64967	4.093	
277.1480962_MZ	C16H22O4	Un	1.0	None	None	None	None	Alpha-CEHC or Monoethylhexyl phthalic acid	2; 5; 7; 8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman; 6-Hydroxy-2; 5; 7; 8-tetramethyl-2-Chromanpropionic acid; 6-Hydroxy-2-(2-carboxylethyl)-2; 5; 7; 8-tetramethylchroman; 6-Hydroxy-2-carboxylethyl-2; 5; 7; 8-tetramethylchroman; alpha-CEHC               		None	None	None	6.8825	5.87025	6.64625	6.378	6.18175	4.469	6.1535	5.8	6.12125	6.26875	6.871	5.94875	6.0305	7.53975	7.09825	6.4275	6.6095	5.91525	
277.1501054_MZ	C15H22N2O3	Un	1.0	None	None	None	None	Leucyl-phenylalanine (leu-phe) is a peptide made of leucine and phenylalanine molecules. They are an essential amino acids.	2-(2-Amino-4-methyl-pentanoylamino)-3-phenyl-propionic acid; DL-leu-DL-phe; DL-leucyl-DL-phenylalanine; Leu-phe		None	None	None	4.99775	5.3345	5.22425	5.1025	4.9605	5.184	5.13125	4.7585	4.38275	4.444	4.9105	5.10275	4.108	4.87525	4.64975	5.323	5.238	4.95375	
277.1544933_MZ	C15H22N2O3	Un	1.0	None	None	None	None	Leucyl-phenylalanine (leu-phe) is a peptide made of leucine and phenylalanine molecules. They are an essential amino acids.	2-(2-Amino-4-methyl-pentanoylamino)-3-phenyl-propionic acid; DL-leu-DL-phe; DL-leucyl-DL-phenylalanine; Leu-phe		None	None	None	4.14	3.79067	3.29433	3.6835	2.901	5.481	5.7795	3.94167	4.11667	4.85767	5.7495	2.138	3.738	4.63467	4.57375	3.4245	3.648	4.352	
277.1752812_MZ	C15H22N2O3	Un	1.0	None	None	None	None	Leucyl-phenylalanine (leu-phe) is a peptide made of leucine and phenylalanine molecules. They are an essential amino acids.	2-(2-Amino-4-methyl-pentanoylamino)-3-phenyl-propionic acid; DL-leu-DL-phe; DL-leucyl-DL-phenylalanine; Leu-phe		None	None	None	5.79	6.7265	4.717	6.883	6.417	5.616	5.975	4.55975	5.11575	6.639	6.4095	6.4275	3.10225	6.49575	4.50833	3.159	5.3005	5.70433	
277.2179680_MZ	C18H30O2	Un	1.0	None	None	None	None	Alpha-Linolenic acid or Gamma-Linolenic acid	(9; 12; 15)-linolenate; (9; 12; 15)-linolenic acid; (9Z; 12Z; 15Z)-Octadecatrienoate; (9Z; 12Z; 15Z)-Octadecatrienoic acid; (Z; Z; Z)-9; 12; 15-Octadecatrienoate; (Z; Z; Z)-9; 12; 15-Octadecatrienoic acid; 9; 12; 15-Octadecatrienoate; 9; 12; 15-Octadecatrienoic acid; 9-cis; 12-cis; 15-cis-Octadecatrienoate; 9-cis; 12-cis; 15-cis-Octadecatrienoic acid; a-Linolenate; a-Linolenic acid; All-cis-9; 12; 15-Octadecatrienoate; All-cis-9; 12; 15-Octadecatrienoic acid; alpha-Linolenate; alpha-Linolenic acid; cis; cis; cis-9; 12; 15-Octadecatrienoate; cis; cis; cis-9; 12; 15-Octadecatrienoic acid; cis-9; 12; 15-Octadecatrienoate; cis-9; 12; 15-Octadecatrienoic acid; Industrene 120; Linolenate; Linolenic acid      		None	None	None	7.033	5.5615	4.907	5.67367	4.8555	4.902	2.648	5.658	5.365	6.6205	7.777	5.444	2.267	2.6835	7.577	3.11	5.025	
278.0312196_MZ	C18H30O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Alpha-Linolenic acid or Gamma-Linolenic acid	(9; 12; 15)-linolenate; (9; 12; 15)-linolenic acid; (9Z; 12Z; 15Z)-Octadecatrienoate; (9Z; 12Z; 15Z)-Octadecatrienoic acid; (Z; Z; Z)-9; 12; 15-Octadecatrienoate; (Z; Z; Z)-9; 12; 15-Octadecatrienoic acid; 9; 12; 15-Octadecatrienoate; 9; 12; 15-Octadecatrienoic acid; 9-cis; 12-cis; 15-cis-Octadecatrienoate; 9-cis; 12-cis; 15-cis-Octadecatrienoic acid; a-Linolenate; a-Linolenic acid; All-cis-9; 12; 15-Octadecatrienoate; All-cis-9; 12; 15-Octadecatrienoic acid; alpha-Linolenate; alpha-Linolenic acid; cis; cis; cis-9; 12; 15-Octadecatrienoate; cis; cis; cis-9; 12; 15-Octadecatrienoic acid; cis-9; 12; 15-Octadecatrienoate; cis-9; 12; 15-Octadecatrienoic acid; Industrene 120; Linolenate; Linolenic acid      		None	None	None	5.51733	5.319	6.544	8.13675	4.4685	6.414	4.63975	7.05575	7.62025	7.3955	4.9355	6.64675	6.85	7.2175	4.82467	3.415	4.62375	5.6225	
278.1074492_MZ	C18H30O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Alpha-Linolenic acid or Gamma-Linolenic acid	(9; 12; 15)-linolenate; (9; 12; 15)-linolenic acid; (9Z; 12Z; 15Z)-Octadecatrienoate; (9Z; 12Z; 15Z)-Octadecatrienoic acid; (Z; Z; Z)-9; 12; 15-Octadecatrienoate; (Z; Z; Z)-9; 12; 15-Octadecatrienoic acid; 9; 12; 15-Octadecatrienoate; 9; 12; 15-Octadecatrienoic acid; 9-cis; 12-cis; 15-cis-Octadecatrienoate; 9-cis; 12-cis; 15-cis-Octadecatrienoic acid; a-Linolenate; a-Linolenic acid; All-cis-9; 12; 15-Octadecatrienoate; All-cis-9; 12; 15-Octadecatrienoic acid; alpha-Linolenate; alpha-Linolenic acid; cis; cis; cis-9; 12; 15-Octadecatrienoate; cis; cis; cis-9; 12; 15-Octadecatrienoic acid; cis-9; 12; 15-Octadecatrienoate; cis-9; 12; 15-Octadecatrienoic acid; Industrene 120; Linolenate; Linolenic acid      		None	None	None	4.246	4.659	7.178	5.047	4.988	2.9335	4.9855	5.473	4.406	
278.1738544_MZ	C18H30O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Alpha-Linolenic acid or Gamma-Linolenic acid	(9; 12; 15)-linolenate; (9; 12; 15)-linolenic acid; (9Z; 12Z; 15Z)-Octadecatrienoate; (9Z; 12Z; 15Z)-Octadecatrienoic acid; (Z; Z; Z)-9; 12; 15-Octadecatrienoate; (Z; Z; Z)-9; 12; 15-Octadecatrienoic acid; 9; 12; 15-Octadecatrienoate; 9; 12; 15-Octadecatrienoic acid; 9-cis; 12-cis; 15-cis-Octadecatrienoate; 9-cis; 12-cis; 15-cis-Octadecatrienoic acid; a-Linolenate; a-Linolenic acid; All-cis-9; 12; 15-Octadecatrienoate; All-cis-9; 12; 15-Octadecatrienoic acid; alpha-Linolenate; alpha-Linolenic acid; cis; cis; cis-9; 12; 15-Octadecatrienoate; cis; cis; cis-9; 12; 15-Octadecatrienoic acid; cis-9; 12; 15-Octadecatrienoate; cis-9; 12; 15-Octadecatrienoic acid; Industrene 120; Linolenate; Linolenic acid      		None	None	None	8.3545	7.8095	7.9655	7.79875	7.73675	8.194	8.1485	7.696	7.64525	7.85325	7.76925	7.84675	7.29525	7.66625	8.02575	8.148	7.93	7.8445	
278.9836765_MZ	C18H32O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Linoleic acid or Bovinic acid or 9E,11E-Octadecadienoic acid or 10E,12Z-Octadecadienoic acid or Linoelaidic acid	(9Z; 12Z)-9; 12-Octadecadienoate; (9Z; 12Z)-9; 12-Octadecadienoic acid; (Z; Z)-9; 12-Octadecadienoate; (Z; Z)-9; 12-Octadecadienoic acid; 9-cis; 12-cis-Linoleate; 9-cis; 12-cis-Linoleic acid; 9Z; 12Z-Linoleate; 9Z; 12Z-Linoleic acid; 9Z; 12Z-Octadecadienoate; 9Z; 12Z-Octadecadienoic acid; All-cis-9; 12-Octadecadienoate; All-cis-9; 12-Octadecadienoic acid; cis; cis-Linoleate; cis; cis-Linoleic acid; cis-9; cis-12-Octadecadienoate; cis-9; cis-12-Octadecadienoic acid; cis-D9; 12-Octadecadienoate; cis-D9; 12-Octadecadienoic acid; Emersol 315; Extra Linoleic 90; Linolate; Linoleate; Linoleic acid; Linolic acid; Polylin 515; Unifac 6550   		None	None	None	5.26433	6.66267	1.85433	3.977	5.5435	0.366	5.86967	5.959	5.76625	5.456	4.3175	4.81275	6.851	6.9775	6.5885	5.2865	4.91325	6.51	
279.0211135_MZ	C18H32O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Linoleic acid or Bovinic acid or 9E,11E-Octadecadienoic acid or 10E,12Z-Octadecadienoic acid or Linoelaidic acid	(9Z; 12Z)-9; 12-Octadecadienoate; (9Z; 12Z)-9; 12-Octadecadienoic acid; (Z; Z)-9; 12-Octadecadienoate; (Z; Z)-9; 12-Octadecadienoic acid; 9-cis; 12-cis-Linoleate; 9-cis; 12-cis-Linoleic acid; 9Z; 12Z-Linoleate; 9Z; 12Z-Linoleic acid; 9Z; 12Z-Octadecadienoate; 9Z; 12Z-Octadecadienoic acid; All-cis-9; 12-Octadecadienoate; All-cis-9; 12-Octadecadienoic acid; cis; cis-Linoleate; cis; cis-Linoleic acid; cis-9; cis-12-Octadecadienoate; cis-9; cis-12-Octadecadienoic acid; cis-D9; 12-Octadecadienoate; cis-D9; 12-Octadecadienoic acid; Emersol 315; Extra Linoleic 90; Linolate; Linoleate; Linoleic acid; Linolic acid; Polylin 515; Unifac 6550   		None	None	None	5.6565	6.397	6.1355	4.97275	5.928	7.431	4.77325	6.1455	3.877	4.086	3.48225	6.211	6.59625	4.21675	3.95067	5.66175	4.9265	4.90867	
279.0974118_MZ	C18H32O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Linoleic acid or Bovinic acid or 9E,11E-Octadecadienoic acid or 10E,12Z-Octadecadienoic acid or Linoelaidic acid	(9Z; 12Z)-9; 12-Octadecadienoate; (9Z; 12Z)-9; 12-Octadecadienoic acid; (Z; Z)-9; 12-Octadecadienoate; (Z; Z)-9; 12-Octadecadienoic acid; 9-cis; 12-cis-Linoleate; 9-cis; 12-cis-Linoleic acid; 9Z; 12Z-Linoleate; 9Z; 12Z-Linoleic acid; 9Z; 12Z-Octadecadienoate; 9Z; 12Z-Octadecadienoic acid; All-cis-9; 12-Octadecadienoate; All-cis-9; 12-Octadecadienoic acid; cis; cis-Linoleate; cis; cis-Linoleic acid; cis-9; cis-12-Octadecadienoate; cis-9; cis-12-Octadecadienoic acid; cis-D9; 12-Octadecadienoate; cis-D9; 12-Octadecadienoic acid; Emersol 315; Extra Linoleic 90; Linolate; Linoleate; Linoleic acid; Linolic acid; Polylin 515; Unifac 6550   		None	None	None	6.563	6.4565	6.352	6.28825	6.8105	7.118	5.7655	6.13	5.9525	6.44075	6.17675	6.7485	6.4765	5.963	6.17625	7.028	6.6455	6.23675	
279.1015488_MZ	C18H32O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Linoleic acid or Bovinic acid or 9E,11E-Octadecadienoic acid or 10E,12Z-Octadecadienoic acid or Linoelaidic acid	(9Z; 12Z)-9; 12-Octadecadienoate; (9Z; 12Z)-9; 12-Octadecadienoic acid; (Z; Z)-9; 12-Octadecadienoate; (Z; Z)-9; 12-Octadecadienoic acid; 9-cis; 12-cis-Linoleate; 9-cis; 12-cis-Linoleic acid; 9Z; 12Z-Linoleate; 9Z; 12Z-Linoleic acid; 9Z; 12Z-Octadecadienoate; 9Z; 12Z-Octadecadienoic acid; All-cis-9; 12-Octadecadienoate; All-cis-9; 12-Octadecadienoic acid; cis; cis-Linoleate; cis; cis-Linoleic acid; cis-9; cis-12-Octadecadienoate; cis-9; cis-12-Octadecadienoic acid; cis-D9; 12-Octadecadienoate; cis-D9; 12-Octadecadienoic acid; Emersol 315; Extra Linoleic 90; Linolate; Linoleate; Linoleic acid; Linolic acid; Polylin 515; Unifac 6550   		None	None	None	8.45025	8.3065	9.01125	8.648	8.327	8.8	7.68175	8.352	7.81	8.098	7.888	8.82475	8.77325	7.9035	8.50075	8.83625	9.27775	8.13075	
279.1073821_MZ	C18H32O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Linoleic acid or Bovinic acid or 9E,11E-Octadecadienoic acid or 10E,12Z-Octadecadienoic acid or Linoelaidic acid	(9Z; 12Z)-9; 12-Octadecadienoate; (9Z; 12Z)-9; 12-Octadecadienoic acid; (Z; Z)-9; 12-Octadecadienoate; (Z; Z)-9; 12-Octadecadienoic acid; 9-cis; 12-cis-Linoleate; 9-cis; 12-cis-Linoleic acid; 9Z; 12Z-Linoleate; 9Z; 12Z-Linoleic acid; 9Z; 12Z-Octadecadienoate; 9Z; 12Z-Octadecadienoic acid; All-cis-9; 12-Octadecadienoate; All-cis-9; 12-Octadecadienoic acid; cis; cis-Linoleate; cis; cis-Linoleic acid; cis-9; cis-12-Octadecadienoate; cis-9; cis-12-Octadecadienoic acid; cis-D9; 12-Octadecadienoate; cis-D9; 12-Octadecadienoic acid; Emersol 315; Extra Linoleic 90; Linolate; Linoleate; Linoleic acid; Linolic acid; Polylin 515; Unifac 6550   		None	None	None	5.4615	4.68725	4.76225	5.55325	4.56825	5.435	4.08225	4.75425	4.00375	4.6975	4.6065	5.2295	4.57825	4.32925	5.26375	5.5015	4.78275	4.3015	
279.1231272_MZ	C18H32O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Linoleic acid or Bovinic acid or 9E,11E-Octadecadienoic acid or 10E,12Z-Octadecadienoic acid or Linoelaidic acid	(9Z; 12Z)-9; 12-Octadecadienoate; (9Z; 12Z)-9; 12-Octadecadienoic acid; (Z; Z)-9; 12-Octadecadienoate; (Z; Z)-9; 12-Octadecadienoic acid; 9-cis; 12-cis-Linoleate; 9-cis; 12-cis-Linoleic acid; 9Z; 12Z-Linoleate; 9Z; 12Z-Linoleic acid; 9Z; 12Z-Octadecadienoate; 9Z; 12Z-Octadecadienoic acid; All-cis-9; 12-Octadecadienoate; All-cis-9; 12-Octadecadienoic acid; cis; cis-Linoleate; cis; cis-Linoleic acid; cis-9; cis-12-Octadecadienoate; cis-9; cis-12-Octadecadienoic acid; cis-D9; 12-Octadecadienoate; cis-D9; 12-Octadecadienoic acid; Emersol 315; Extra Linoleic 90; Linolate; Linoleate; Linoleic acid; Linolic acid; Polylin 515; Unifac 6550   		None	None	None	7.822	7.29775	8.5575	7.80225	8.10975	8.157	6.91325	8.05	7.38975	8.2905	8.4775	7.74025	8.257	7.543	7.7875	7.00625	7.51625	8.16775	
279.1582245_MZ	C18H32O2	Un	1.0	None	None	None	None	Putative assignment. Linoleic acid or Bovinic acid or 9E,11E-Octadecadienoic acid or 10E,12Z-Octadecadienoic acid or Linoelaidic acid	(9Z; 12Z)-9; 12-Octadecadienoate; (9Z; 12Z)-9; 12-Octadecadienoic acid; (Z; Z)-9; 12-Octadecadienoate; (Z; Z)-9; 12-Octadecadienoic acid; 9-cis; 12-cis-Linoleate; 9-cis; 12-cis-Linoleic acid; 9Z; 12Z-Linoleate; 9Z; 12Z-Linoleic acid; 9Z; 12Z-Octadecadienoate; 9Z; 12Z-Octadecadienoic acid; All-cis-9; 12-Octadecadienoate; All-cis-9; 12-Octadecadienoic acid; cis; cis-Linoleate; cis; cis-Linoleic acid; cis-9; cis-12-Octadecadienoate; cis-9; cis-12-Octadecadienoic acid; cis-D9; 12-Octadecadienoate; cis-D9; 12-Octadecadienoic acid; Emersol 315; Extra Linoleic 90; Linolate; Linoleate; Linoleic acid; Linolic acid; Polylin 515; Unifac 6550   		None	None	None	5.50925	5.4255	5.6995	5.79767	5.57075	6.726	6.23925	5.98175	4.8595	5.19275	6.319	5.8495	5.2115	5.75025	6.17375	5.98475	5.41675	5.50475	
279.1588927_MZ	C18H32O2	Un	1.0	None	None	None	None	Putative assignment. Linoleic acid or Bovinic acid or 9E,11E-Octadecadienoic acid or 10E,12Z-Octadecadienoic acid or Linoelaidic acid	(9Z; 12Z)-9; 12-Octadecadienoate; (9Z; 12Z)-9; 12-Octadecadienoic acid; (Z; Z)-9; 12-Octadecadienoate; (Z; Z)-9; 12-Octadecadienoic acid; 9-cis; 12-cis-Linoleate; 9-cis; 12-cis-Linoleic acid; 9Z; 12Z-Linoleate; 9Z; 12Z-Linoleic acid; 9Z; 12Z-Octadecadienoate; 9Z; 12Z-Octadecadienoic acid; All-cis-9; 12-Octadecadienoate; All-cis-9; 12-Octadecadienoic acid; cis; cis-Linoleate; cis; cis-Linoleic acid; cis-9; cis-12-Octadecadienoate; cis-9; cis-12-Octadecadienoic acid; cis-D9; 12-Octadecadienoate; cis-D9; 12-Octadecadienoic acid; Emersol 315; Extra Linoleic 90; Linolate; Linoleate; Linoleic acid; Linolic acid; Polylin 515; Unifac 6550   		None	None	None	7.517	7.7515	7.854	8.17525	7.62925	7.745	7.45825	7.6435	7.663	7.2895	7.638	7.241	7.40675	7.91275	7.181	7.48625	6.89325	7.61675	
279.1613424_MZ	C18H32O2	Un	1.0	None	None	None	None	Putative assignment. Linoleic acid or Bovinic acid or 9E,11E-Octadecadienoic acid or 10E,12Z-Octadecadienoic acid or Linoelaidic acid	(9Z; 12Z)-9; 12-Octadecadienoate; (9Z; 12Z)-9; 12-Octadecadienoic acid; (Z; Z)-9; 12-Octadecadienoate; (Z; Z)-9; 12-Octadecadienoic acid; 9-cis; 12-cis-Linoleate; 9-cis; 12-cis-Linoleic acid; 9Z; 12Z-Linoleate; 9Z; 12Z-Linoleic acid; 9Z; 12Z-Octadecadienoate; 9Z; 12Z-Octadecadienoic acid; All-cis-9; 12-Octadecadienoate; All-cis-9; 12-Octadecadienoic acid; cis; cis-Linoleate; cis; cis-Linoleic acid; cis-9; cis-12-Octadecadienoate; cis-9; cis-12-Octadecadienoic acid; cis-D9; 12-Octadecadienoate; cis-D9; 12-Octadecadienoic acid; Emersol 315; Extra Linoleic 90; Linolate; Linoleate; Linoleic acid; Linolic acid; Polylin 515; Unifac 6550   		None	None	None	4.2415	3.90167	3.472	4.395	4.654	4.348	5.1415	4.54925	3.71975	4.0945	4.58525	4.5405	4.34767	4.559	4.8585	4.04175	4.2545	5.0775	
279.2291594_MZ	C18H32O2	Un	1.0	None	None	None	None	Linoleic acid or Bovinic acid or 9E,11E-Octadecadienoic acid or 10E,12Z-Octadecadienoic acid or Linoelaidic acid	(9Z; 12Z)-9; 12-Octadecadienoate; (9Z; 12Z)-9; 12-Octadecadienoic acid; (Z; Z)-9; 12-Octadecadienoate; (Z; Z)-9; 12-Octadecadienoic acid; 9-cis; 12-cis-Linoleate; 9-cis; 12-cis-Linoleic acid; 9Z; 12Z-Linoleate; 9Z; 12Z-Linoleic acid; 9Z; 12Z-Octadecadienoate; 9Z; 12Z-Octadecadienoic acid; All-cis-9; 12-Octadecadienoate; All-cis-9; 12-Octadecadienoic acid; cis; cis-Linoleate; cis; cis-Linoleic acid; cis-9; cis-12-Octadecadienoate; cis-9; cis-12-Octadecadienoic acid; cis-D9; 12-Octadecadienoate; cis-D9; 12-Octadecadienoic acid; Emersol 315; Extra Linoleic 90; Linolate; Linoleate; Linoleic acid; Linolic acid; Polylin 515; Unifac 6550   		None	None	None	6.317	4.48175	5.702	6.0635	4.3215	5.556	5.79725	5.44	5.1185	3.964	5.2495	3.7725	4.34225	5.41875	5.60825	4.4085	4.0545	5.8585	
279.2331156_MZ	C18H32O2	Un	1.0	None	None	None	None	Linoleic acid or Bovinic acid or 9E,11E-Octadecadienoic acid or 10E,12Z-Octadecadienoic acid or Linoelaidic acid	(9Z; 12Z)-9; 12-Octadecadienoate; (9Z; 12Z)-9; 12-Octadecadienoic acid; (Z; Z)-9; 12-Octadecadienoate; (Z; Z)-9; 12-Octadecadienoic acid; 9-cis; 12-cis-Linoleate; 9-cis; 12-cis-Linoleic acid; 9Z; 12Z-Linoleate; 9Z; 12Z-Linoleic acid; 9Z; 12Z-Octadecadienoate; 9Z; 12Z-Octadecadienoic acid; All-cis-9; 12-Octadecadienoate; All-cis-9; 12-Octadecadienoic acid; cis; cis-Linoleate; cis; cis-Linoleic acid; cis-9; cis-12-Octadecadienoate; cis-9; cis-12-Octadecadienoic acid; cis-D9; 12-Octadecadienoate; cis-D9; 12-Octadecadienoic acid; Emersol 315; Extra Linoleic 90; Linolate; Linoleate; Linoleic acid; Linolic acid; Polylin 515; Unifac 6550   		None	None	None	9.4335	7.91775	7.652	10.2165	8.8225	9.922	6.5385	6.2555	7.75825	7.61675	6.50925	9.14575	5.773	8.291	5.99825	8.54	8.00675	6.97575	
280.1650446_MZ	C10H19N3O5	Un	1.0	None	None	None	None	Putative assignment. Gamma glutamyl ornithine or Aspartylysine or Alpha-Aspartyl-lysine	gamma Glutamyl ornithine; gamma-Glutamylornithine; L-gamma-Glutamyl-L-ornithine                		None	None	None	2.71	7.958	0.66	2.228	2.44633	1.382	2.02375	4.065	1.2185	3.0605	2.627	5.912	5.378	6.0145	6.1325	2.67275	5.528	
280.9679754_MZ	C18H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	10.4797	10.1632	10.202	9.789	10.1147	10.999	9.881	10.6257	9.52425	9.60125	9.77125	10.7743	9.39675	9.633	10.4395	11.0835	10.0358	10.227	
281.0388818_MZ	C18H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	6.381	5.45533	7.21167	6.724	6.17525	7.383	5.4935	6.41	5.51975	5.238	4.4575	5.4	6.16225	3.57275	5.6385	6.1645	4.3585	5.3885	
281.0837480_MZ	C18H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	6.3315	4.47533	4.3185	4.1365	4.24567	4.806	3.57233	5.81233	4.419	4.3645	5.1565	4.8295	7.413	5.621	7.126	6.00867	4.949	4.588	
281.0847907_MZ	C18H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	5.19633	5.176	3.83733	4.92133	5.24175	5.852	4.87575	4.8395	4.95033	4.955	4.496	5.38125	6.185	5.37	5.48975	5.9925	4.048	5.5855	
281.0909174_MZ	C18H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	3.205	2.77975	5.415	2.362	3.441	1.4645	2.895	4.797	2.731	
281.1001386_MZ	C18H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	5.83525	4.07733	2.198	2.599	5.229	4.936	5.89	4.43933	4.6215	4.94575	5.762	5.053	4.86825	5.86775	5.419	5.703	5.96675	
281.1012807_MZ	C18H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	5.73225	5.94933	3.37475	3.774	4.94425	5.8845	6.8155	5.053	5.0375	5.323	6.61175	5.71833	6.54733	6.25475	5.891	6.58	6.40125	
281.1050960_MZ	C18H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	5.10433	4.99925	5.20575	6.27225	6.42867	5.129	7.6435	5.556	4.69275	5.508	5.376	5.28	6.1385	6.07875	6.392	5.48175	6.22075	6.38475	
281.1066552_MZ	C18H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	5.01475	5.16933	4.02025	4.52433	5.80967	5.473	6.57675	6.01775	6.10333	4.71175	5.3465	4.77367	3.99075	5.92425	6.3955	5.80075	4.87675	6.5835	
281.1150314_MZ	C18H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	2.485	2.438	7.4355	2.966	3.8035	2.51533	2.045	2.856	4.35	1.593	1.273	6.557	3.775	3.496	
281.1200347_MZ	C18H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	9.05825	9.61025	8.804	8.60225	9.12175	10.072	9.262	9.2645	8.87125	7.976	8.623	9.172	8.29925	8.95675	8.2645	9.75875	8.84425	8.91525	
281.1200823_MZ	C18H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	6.50433	6.55233	5.78175	6.10733	5.63425	4.634	5.424	6.3055	5.97167	6.835	6.0585	6.716	5.19875	6.37	5.1955	6.41325	5.27825	6.3345	
281.1366239_MZ	C18H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	5.355	4.52833	5.105	3.9745	6.02167	5.157	3.85375	5.3455	4.55633	4.7765	6.2145	4.96775	4.44	4.828	6.559	4.51575	3.66467	6.2895	
281.1392946_MZ	C18H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	3.1105	3.738	2.46	1.9495	4.87	2.949	2.89425	2.39533	3.2455	4.6	3.642	2.9285	3.009	5.159	3.253	3.094	3.7125	
281.1396674_MZ	C18H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	2.776	4.5015	2.201	3.601	5.754	3.585	3.6775	3.867	3.5165	4.0135	5.2625	5.32075	3.436	4.0795	5.0875	3.824	5.957	5.5135	
281.1848924_MZ	C18H34O2	Un	1.0	None	None	None	None	Putative assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	5.0265	4.1085	6.19625	5.6105	3.57525	7.398	5.44325	5.11675	6.539	4.078	3.44467	5.3305	4.9235	3.87733	3.71975	5.5035	4.54075	3.83	
281.1941682_MZ	C18H34O2	Un	1.0	None	None	None	None	Putative assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	5.736	4.94433	6.655	6.38425	5.051	6.63	6.45575	6.09825	5.90225	5.327	6.109	5.82375	5.60675	5.19175	5.74825	6.395	6.022	5.6995	
281.2485358_MZ	C18H34O2	Un	1.0	None	None	None	None	Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	9.609	9.4425	9.008	10.7723	9.2475	10.548	8.043	7.38425	8.92825	8.70825	7.81275	9.19975	8.24325	9.34275	7.57525	8.948	9.70425	7.59075	
282.0676954_MZ	C18H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	5.1235	9.46975	5.5945	9.382	8.75025	8.535	6.842	8.23225	8.203	8.42425	8.0695	6.04675	7.216	7.32425	8.29575	6.8435	8.508	5.45233	
282.0844206_MZ	C18H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	3.174	5.217	5.317	8.606	2.277	3.344	6.962	8.688	3.8535	4.813	3.898	6.572	3.264	
282.0945435_MZ	C18H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid	(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo		None	None	None	5.83433	6.6885	6.01867	5.74367	6.91333	7.57	5.17967	6.374	5.279	5.358	5.19225	6.6105	5.862	4.925	5.912	6.00925	4.37325	4.74175	
282.2050460_MZ	C10H12N4O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Biological Source: Xanthosine is produced by guanine-free mutants of bacteria e.g. Bacillus subtilis, Aerobacter aerogenes. Also reported from seeds of Trifolium alexandrinum Physical Description: Prismatic cryst. (H2O) (Chemnetbase) The deamination product of guanosine. Xanthosine monophosphate is an intermediate in purine metabolism, formed from IMP, and forming GMP.(Wikipedia). Xanthylic acid can be used in quantitative measurements of the Inosine monophosphate dehydrogenase enzyme activities in purine metabolism, as recommended to ensure optimal thiopurine therapy for children with acute lymphoblastic leukaemia (ALL). (PMID: 16725387).	3; 9-Dihydro-9-b-D-ribofuranosyl-1H-purine-2; 6-dione; 3; 9-Dihydro-9-beta-delta-ribofuranosyl-1H-purine-2; 6-dione; 3; 9-Dihydro-9-D-ribofuranosyl-1H-purine-2; 6-dione; 3; 9-Dihydro-9-delta-ribofuranosyl-1H-purine-2; 6-dione; 9-b-D-Ribofuranosylxanthine; 9-beta-delta-Ribofuranosylxanthine; 9-D-Ribofuranosylxanthine; 9-delta-Ribofuranosylxanthine; Xanthosine             		None	None	None	8.2925	7.4185	7.817	7.936	7.727	8.898	7.209	7.562	7.42	7.74325	7.50725	8.13725	7.148	7.4095	7.34375	8.59825	7.8125	7.31775	
283.0402255_MZ	C10H12N4O6	Un	1.0	None	None	None	None	Biological Source: Xanthosine is produced by guanine-free mutants of bacteria e.g. Bacillus subtilis, Aerobacter aerogenes. Also reported from seeds of Trifolium alexandrinum Physical Description: Prismatic cryst. (H2O) (Chemnetbase) The deamination product of guanosine. Xanthosine monophosphate is an intermediate in purine metabolism, formed from IMP, and forming GMP.(Wikipedia). Xanthylic acid can be used in quantitative measurements of the Inosine monophosphate dehydrogenase enzyme activities in purine metabolism, as recommended to ensure optimal thiopurine therapy for children with acute lymphoblastic leukaemia (ALL). (PMID: 16725387).	3; 9-Dihydro-9-b-D-ribofuranosyl-1H-purine-2; 6-dione; 3; 9-Dihydro-9-beta-delta-ribofuranosyl-1H-purine-2; 6-dione; 3; 9-Dihydro-9-D-ribofuranosyl-1H-purine-2; 6-dione; 3; 9-Dihydro-9-delta-ribofuranosyl-1H-purine-2; 6-dione; 9-b-D-Ribofuranosylxanthine; 9-beta-delta-Ribofuranosylxanthine; 9-D-Ribofuranosylxanthine; 9-delta-Ribofuranosylxanthine; Xanthosine             		None	None	None	3.96	1.77233	4.939	3.5055	6.205	2.409	4.9905	4.25	3.01475	3.64433	4.342	6.076	4.73167	3.124	3.55733	6.0625	3.114	3.172	
283.0559733_MZ	C10H12N4O6	Un	1.0	None	None	None	None	Biological Source: Xanthosine is produced by guanine-free mutants of bacteria e.g. Bacillus subtilis, Aerobacter aerogenes. Also reported from seeds of Trifolium alexandrinum Physical Description: Prismatic cryst. (H2O) (Chemnetbase) The deamination product of guanosine. Xanthosine monophosphate is an intermediate in purine metabolism, formed from IMP, and forming GMP.(Wikipedia). Xanthylic acid can be used in quantitative measurements of the Inosine monophosphate dehydrogenase enzyme activities in purine metabolism, as recommended to ensure optimal thiopurine therapy for children with acute lymphoblastic leukaemia (ALL). (PMID: 16725387).	3; 9-Dihydro-9-b-D-ribofuranosyl-1H-purine-2; 6-dione; 3; 9-Dihydro-9-beta-delta-ribofuranosyl-1H-purine-2; 6-dione; 3; 9-Dihydro-9-D-ribofuranosyl-1H-purine-2; 6-dione; 3; 9-Dihydro-9-delta-ribofuranosyl-1H-purine-2; 6-dione; 9-b-D-Ribofuranosylxanthine; 9-beta-delta-Ribofuranosylxanthine; 9-D-Ribofuranosylxanthine; 9-delta-Ribofuranosylxanthine; Xanthosine             		None	None	None	5.11833	1.6025	3.99033	4.515	1.32467	4.611	6.1275	3.50775	3.27033	3.02133	3.15275	3.605	2.022	3.213	3.279	2.615	1.593	3.938	
283.1157902_MZ	C13H16O7	Un	1.0	None	None	None	None	Putative assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor.	4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG             		None	None	None	6.17133	5.10275	5.59275	5.5075	5.5435	6.939	4.97	6.2215	5.098	5.86933	5.6515	5.69375	5.915	5.179	4.6675	4.976	4.68625	5.32725	
283.1158425_MZ	C13H16O7	Un	1.0	None	None	None	None	Putative assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor.	4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG             		None	None	None	7.60667	6.285	6.5315	5.70175	6.0965	7.026	5.32875	7.36625	6.29167	6.13067	8.09	6.537	8.2265	5.919	5.954	4.876	4.994	6.85975	
283.1500877_MZ	C13H16O7	Un	1.0	None	None	None	None	Putative assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor.	4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG             		None	None	None	6.90325	7.34275	6.944	6.69	6.77775	6.575	6.87725	7.14875	6.9025	6.07175	7.63375	7.364	6.626	7.95725	7.752	8.001	8.175	7.65025	
283.1644492_MZ	C13H16O7	Un	1.0	None	None	None	None	Putative assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor.	4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG             		None	None	None	5.989	3.42167	5.76475	4.602	3.653	4.9135	5.124	3.352	4.21467	4.751	5.162	4.548	4.605	5.916	4.18533	5.20425	4.46175	
283.1646299_MZ	C13H16O7	Un	1.0	None	None	None	None	Putative assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor.	4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG             		None	None	None	6.432	3.46325	6.4935	4.53825	4.1665	5.566	5.783	6.1625	4.13775	4.168	5.34625	5.85025	4.84125	4.7735	6.1505	5.3075	5.81775	5.59025	
283.1919197_MZ	C13H16O7_circa	Un	1.0	None	None	None	None	Provisional assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor.	4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG             		None	None	None	3.122	3.31233	2.6965	2.7755	3.003	4.378	6.574	4.57425	2.96167	4.6025	3.2665	2.799	3.80725	3.46967	4.378	4.0535	5.09075	
283.2001445_MZ	C13H16O7_circa	Un	1.0	None	None	None	None	Provisional assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor.	4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG             		None	None	None	5.87075	6.61425	5.88525	5.836	6.334	6.022	5.68875	6.30575	5.9615	4.999	6.86825	6.00875	5.72825	6.842	6.44425	7.00275	6.8735	6.29825	
283.2440475_MZ	C13H16O7_circa	Un	1.0	None	None	None	None	Provisional assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor.	4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG             		None	None	None	3.4635	7.442	3.311	1.493	2.827	2.529	3.649	3.272	2.884	7.174	5.232	5.599	2.164	3.838	
283.2645680_MZ	C13H16O7_circa	Un	1.0	None	None	None	None	Provisional assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor.	4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG             		None	None	None	9.731	10.4755	9.457	9.9485	9.40925	10.066	9.42025	9.1795	8.86925	9.111	9.31325	10.1077	9.13475	8.6435	9.89925	9.912	9.86825	9.23425	
284.1018282_MZ	C6H12N3O8P	Un	1.0	None	None	None	None	Putative assignment. 2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine is an intermediate in purine metabolism. The enzyme phosphoribosylformylglycinamidine synthase [EC:6.3.5.3] catalyzes the production of this metabolite from N2-formyl-N1-(5-phospho-D-ribosyl)glycinamide.	1-(5'-Phosphoribosyl)-N-formylglycinamidine; 1-Deoxy-1-[2-(formamido)acetimidamido]-D-ribofuranose 5-(dihydrogen phosphate); 2-(Formamido)-N(1)-(5'-phosphoribosyl)acetamidine; 2-(Formamido)-N(1)-(5-phospho-D-ribosyl)acetamidine; 2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine; 5'-Phosphoribosyl-N-formylglycinamidine; 5'-Phosphoribosylformylglycinamidine; FGAM; N-[2-(Formamido)ethanimidoyl]-5-O-phosphono-D-ribofuranosylamine; [(2R; 3S; 4R; 5R)-5-[(1-amino-2-formamido-ethylidene)amino]-3; 4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid		None	None	None	5.407	7.57033	7.383	6.377	6.465	7.13	4.67525	5.91975	5.53775	7.60933	6.269	6.069	5.97525	4.66033	5.1725	5.15567	8.0755	4.57067	
284.1300632_MZ	C6H12N3O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine is an intermediate in purine metabolism. The enzyme phosphoribosylformylglycinamidine synthase [EC:6.3.5.3] catalyzes the production of this metabolite from N2-formyl-N1-(5-phospho-D-ribosyl)glycinamide.	1-(5'-Phosphoribosyl)-N-formylglycinamidine; 1-Deoxy-1-[2-(formamido)acetimidamido]-D-ribofuranose 5-(dihydrogen phosphate); 2-(Formamido)-N(1)-(5'-phosphoribosyl)acetamidine; 2-(Formamido)-N(1)-(5-phospho-D-ribosyl)acetamidine; 2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine; 5'-Phosphoribosyl-N-formylglycinamidine; 5'-Phosphoribosylformylglycinamidine; FGAM; N-[2-(Formamido)ethanimidoyl]-5-O-phosphono-D-ribofuranosylamine; [(2R; 3S; 4R; 5R)-5-[(1-amino-2-formamido-ethylidene)amino]-3; 4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid		None	None	None	5.05767	4.3865	4.385	2.84625	4.5265	8.832	4.33867	5.9855	4.47367	3.456	4.67567	2.81667	3.491	3.282	5.9605	7.173	6.293	4.823	
285.0554075_MZ	C16H30O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	3.893	2.215	1.926	1.886	2.35975	0.954	4.12633	3.15625	3.54567	3.1715	2.54725	2.545	1.93233	1.894	3.348	3.02667	1.363	3.34875	
285.0794469_MZ	C16H30O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	7.3395	5.4755	7.49233	5.79625	4.7425	5.582	4.499	5.60525	4.42133	5.3695	4.06575	3.3815	3.0115	3.86825	6.292	3.4665	4.25333	3.738	
285.0853366_MZ	C16H30O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	5.42	3.501	3.591	5.9015	2.62125	3.454	2.5005	3.8195	1.752	2.2705	3.422	2.9445	2.286	2.18175	3.95333	2.22825	4.452	2.53925	
285.1113788_MZ	C16H30O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	7.1855	7.885	6.715	6.98867	6.896	7.431	6.37567	6.37125	4.934	7.2465	7.20733	6.73833	6.794	6.566	6.60833	5.122	7.192	5.7165	
285.1123318_MZ	C16H30O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	5.84133	5.7225	7.1675	6.052	6.8215	6.77	6.196	7.28925	5.894	6.4735	6.6495	6.64525	6.79625	6.323	5.1495	5.7635	5.6515	7.12575	
285.1129989_MZ	C16H30O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	5.389	7.1575	6.1285	4.79067	7.14767	6.838	4.6195	6.49525	4.90725	5.59833	6.301	6.463	6.09975	5.023	5.27	6.655	5.6435	5.9085	
285.1137321_MZ	C16H30O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	7.46775	8.642	8.977	8.011	7.85	9.419	7.973	8.5985	7.76633	9.4165	11.1385	9.065	9.5385	7.1315	8.80567	8.39925	6.08775	7.6855	
285.1139532_MZ	C16H30O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	7.17	6.003	2.3275	4.2535	7.14533	7.045	3.6375	5.887	4.9775	4.976	6.6305	6.71025	6.106	3.44467	5.325	4.99875	5.064	6.514	
285.1143462_MZ	C16H30O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	5.707	6.8425	3.611	6.2095	5.247	4.516	6.372	6.668	6.01	6.411	6.9365	4.403	4.723	6.919	7.8495	4.7755	5.3415	7.4525	
285.1180270_MZ	C16H30O4	Un	1.0	None	None	None	None	Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	6.221	7.039	6.924	7.36633	6.5575	7.087	7.05475	7.037	7.575	8.3565	6.84675	6.73825	5.549	7.15725	6.908	6.587	6.972	6.913	
285.1240041_MZ	C16H30O4	Un	1.0	None	None	None	None	Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	6.99375	7.1125	6.17325	7.198	7.0965	7.508	6.2895	6.5245	6.419	6.49475	6.738	7.17275	6.248	6.68825	6.60875	6.90725	6.23375	6.72475	
285.1330711_MZ	C16H30O4	Un	1.0	None	None	None	None	Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	3.76	3.636	2.707	1.557	3.9375	3.187	4.286	7.258	2.816	2.249	
285.1343082_MZ	C16H30O4	Un	1.0	None	None	None	None	Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	4.99667	6.14367	7.10233	6.526	6.3585	6.097	5.57925	7.18025	5.1915	6.56533	6.25325	6.72267	6.79925	5.2055	5.161	5.38167	5.84375	6.161	
285.1693292_MZ	C16H30O4	Un	1.0	None	None	None	None	Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	6.06167	7.6395	5.59967	6.01067	5.1985	6.353	6.32925	6.042	6.69067	7.0165	6.246	4.747	4.6925	6.68733	6.76133	4.894	4.80533	6.391	
285.1709852_MZ	C16H30O4	Un	1.0	None	None	None	None	Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	5.2325	7.335	4.442	6.079	4.524	3.863	6.392	7.562	5.749	5.1135	6.8625	4.94	3.2325	5.842	6.8455	4.548	7.105	
285.1710194_MZ	C16H30O4	Un	1.0	None	None	None	None	Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	8.17467	7.6185	10.684	8.841	7.99233	7.776	11.787	9.636	7.00525	8.3775	10.376	7.744	4.717	5.69225	7.78033	4.96825	5.116	7.64867	
285.1711052_MZ	C16H30O4	Un	1.0	None	None	None	None	Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	5.9885	1.7195	1.667	2.115	3.528	6.49	4.002	3.727	5.35333	6.839	7.8215	6.122	5.95133	5.57	3.888	4.141	5.973	
285.2077697_MZ	C16H30O4	Un	1.0	None	None	None	None	Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	3.5245	3.89733	4.415	3.9155	4.253	5.064	5.803	6.3005	5.33025	4.1285	5.9845	2.986	3.9105	5.13525	5.23325	4.481	5.052	6.066	
285.2127920_MZ	C16H30O4	Un	1.0	None	None	None	None	Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	4.73825	4.5575	4.68475	3.36775	4.73875	5.447	5.48175	6.0285	6.06825	4.9035	6.2025	5.3965	4.075	5.728	5.75775	6.628	5.89675	5.239	
285.2445851_MZ	C16H30O4	Un	1.0	None	None	None	None	Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	5.885	3.783	4.0035	3.778	3.68733	3.181	3.8465	5.533	3.89433	3.738	4.549	5.45167	3.872	3.877	2.2885	4.0335	4.52267	4.00225	
285.2452257_MZ	C16H30O4	Un	1.0	None	None	None	None	Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827).	1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid  		None	None	None	2.67733	1.627	3.006	4.577	3.273	4.074	5.651	3.077	3.2095	1.896	6.23	4.439	3.521	
286.0027908_MZ	C15H29NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033). Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency. MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450).	(-)-Octanoylcarnitine; L-Carnitine octanoyl ester; L-O-Octanoylcarnitine; L-Octanoylcarnitine; Octanoate; Octanoic acid; Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; Octanoyl-L-carnitine; Octanoylcarnitine             		None	None	None	4.056	1.841	2.645	3.988	3.772	5.3985	4.934	5.20033	3.17	4.415	
286.0909830_MZ	C15H29NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033). Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency. MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450).	(-)-Octanoylcarnitine; L-Carnitine octanoyl ester; L-O-Octanoylcarnitine; L-Octanoylcarnitine; Octanoate; Octanoic acid; Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; Octanoyl-L-carnitine; Octanoylcarnitine             		None	None	None	4.53267	3.81775	4.58567	4.053	4.18975	3.131	4.96175	4.53425	4.02875	3.824	4.34033	4.935	4.383	4.276	5.20525	4.59733	3.976	4.692	
286.0945322_MZ	C15H29NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033). Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency. MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450).	(-)-Octanoylcarnitine; L-Carnitine octanoyl ester; L-O-Octanoylcarnitine; L-Octanoylcarnitine; Octanoate; Octanoic acid; Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; Octanoyl-L-carnitine; Octanoylcarnitine             		None	None	None	5.81675	7.4665	6.13367	5.77867	7.554	7.947	4.8835	6.7545	5.624	6.957	5.34467	5.86825	6.665	3.48325	5.267	6.49225	6.12033	5.45267	
286.0994516_MZ	C15H29NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033). Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency. MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450).	(-)-Octanoylcarnitine; L-Carnitine octanoyl ester; L-O-Octanoylcarnitine; L-Octanoylcarnitine; Octanoate; Octanoic acid; Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; Octanoyl-L-carnitine; Octanoylcarnitine             		None	None	None	6.4325	6.05375	6.15825	7.081	8.476	8.723	5.45575	7.88525	6.77233	7.127	6.172	7.17975	7.70375	5.282	6.41267	7.021	6.253	5.748	
286.1250089_MZ	C15H29NO4	Un	1.0	None	None	None	None	Putative assignment. L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033). Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency. MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450).	(-)-Octanoylcarnitine; L-Carnitine octanoyl ester; L-O-Octanoylcarnitine; L-Octanoylcarnitine; Octanoate; Octanoic acid; Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; Octanoyl-L-carnitine; Octanoylcarnitine             		None	None	None	5.229	4.708	6.759	4.89625	3.946	4.52175	4.966	4.05	5.258	5.923	4.23967	5.51333	4.97233	5.2495	4.268	5.4895	5.1415	
286.1446826_MZ	C15H29NO4	Un	1.0	None	None	None	None	Putative assignment. L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033). Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency. MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450).	(-)-Octanoylcarnitine; L-Carnitine octanoyl ester; L-O-Octanoylcarnitine; L-Octanoylcarnitine; Octanoate; Octanoic acid; Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; Octanoyl-L-carnitine; Octanoylcarnitine             		None	None	None	7.075	5.8665	6.72475	5.054	5.4315	10.484	6.2465	7.06925	6.387	5.17433	5.68575	4.76767	5.8145	4.52175	3.79675	8.72825	8.42225	4.51967	
286.1742229_MZ	C15H29NO4	Un	1.0	None	None	None	None	L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033). Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency. MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450).	(-)-Octanoylcarnitine; L-Carnitine octanoyl ester; L-O-Octanoylcarnitine; L-Octanoylcarnitine; Octanoate; Octanoic acid; Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; Octanoyl-L-carnitine; Octanoylcarnitine             		None	None	None	4.44667	2.59133	6.6075	3.95975	3.34967	1.534	4.22933	4.038	3.93	5.64025	5.11675	3.1365	5.22	3.69567	4.8415	4.314	3.49975	5.0805	
286.1754258_MZ	C15H29NO4	Un	1.0	None	None	None	None	L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033). Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency. MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450).	(-)-Octanoylcarnitine; L-Carnitine octanoyl ester; L-O-Octanoylcarnitine; L-Octanoylcarnitine; Octanoate; Octanoic acid; Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; Octanoyl-L-carnitine; Octanoylcarnitine             		None	None	None	5.12433	3.838	7.55025	4.4275	1.588	4.71033	3.08075	3.28725	5.163	5.76025	3.57133	4.667	4.79733	5.061	4.8905	6.147	5.55925	
286.2016211_MZ	C15H29NO4	Un	1.0	None	None	None	None	L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033). Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency. MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450).	(-)-Octanoylcarnitine; L-Carnitine octanoyl ester; L-O-Octanoylcarnitine; L-Octanoylcarnitine; Octanoate; Octanoic acid; Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; Octanoyl-L-carnitine; Octanoylcarnitine             		None	None	None	2.483	1.782	3.8505	2.698	2.396	2.8905	2.1105	3.373	4.29	2.59867	3.617	2.6115	4.8555	3.155	2.121	5.085	
287.1205908_MZ	C20H32O_circa	Un	1.0	None	None	None	None	Provisional assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG).	13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol		None	None	None	4.914	3.9005	4.511	3.034	3.9115	4.111	5.002	4.567	5.07133	5.00433	4.68667	3.16325	3.313	4.706	4.494	3.2	3.55167	4.42333	
287.1223140_MZ	C20H32O_circa	Un	1.0	None	None	None	None	Provisional assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG).	13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol		None	None	None	5.864	6.79	6.761	7.688	7.01167	7.094	5.23433	7.17	6.284	6.43	4.79025	6.93867	6.2775	5.53033	5.372	5.87	5.878	5.8185	
287.1337590_MZ	C20H32O_circa	Un	1.0	None	None	None	None	Provisional assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG).	13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol		None	None	None	5.26125	2.99425	4.52675	5.4745	4.45525	2.109	4.497	4.023	2.91575	5.04433	5.29875	3.89925	4.29525	5.70875	4.14325	5.25025	4.49233	4.081	
287.1438969_MZ	C20H32O_circa	Un	1.0	None	None	None	None	Provisional assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG).	13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol		None	None	None	6.337	6.00925	6.46125	6.45875	5.786	6.404	6.45425	6.24825	5.923	6.105	6.6425	5.2375	5.9935	6.35675	6.469	6.3815	6.23525	6.42	
287.1456132_MZ	C20H32O_circa	Un	1.0	None	None	None	None	Provisional assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG).	13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol		None	None	None	4.368	4.31	3.609	4.954	3.079	4.658	6.3505	3.5355	5.178	5.334	4.973	2.61767	3.521	5.5255	5.635	2.557	3.121	5.4015	
287.1579276_MZ	C20H32O	Un	1.0	None	None	None	None	Putative assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG).	13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol		None	None	None	6.4315	4.96175	6.04367	4.8305	5.7605	5.809	6.38525	6.19675	6.16875	5.857	6.703	5.63475	4.334	6.125	6.007	6.631	6.1995	6.38075	
287.1600422_MZ	C20H32O	Un	1.0	None	None	None	None	Putative assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG).	13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol		None	None	None	4.298	4.1885	5.48125	3.8755	3.568	5.30425	4.3385	4.56033	6.2845	4.36733	2.567	3.1455	3.60425	8.129	4.6895	3.042	4.962	
287.1688872_MZ	C20H32O	Un	1.0	None	None	None	None	Putative assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG).	13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol		None	None	None	6.12425	5.076	5.16125	2.80725	5.17125	5.498	6.052	5.71275	6.068	5.61775	5.804	4.3625	4.893	5.37275	4.49625	5.50475	4.9005	6.21425	
287.1841216_MZ	C20H32O	Un	1.0	None	None	None	None	Putative assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG).	13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol		None	None	None	6.04	0.0	0.004	0.371	3.192	3.844	6.327	4.091	3.837	0.788	8.183	5.2405	3.851	5.383	8.288	
287.1856691_MZ	C20H32O	Un	1.0	None	None	None	None	Putative assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG).	13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol		None	None	None	9.6305	3.801	5.564	6.8055	2.217	9.9145	9.1455	5.0695	5.06	10.0965	10.503	8.1585	7.8275	11.2695	
287.1967812_MZ	C20H32O	Un	1.0	None	None	None	None	Putative assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG).	13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol		None	None	None	5.5225	5.91933	2.18233	3.43667	5.73375	6.793	4.5605	5.617	4.99225	4.99575	4.4105	6.46425	4.609	5.697	3.99325	3.7305	5.99	5.57875	
288.0691814_MZ	C11H19N3O6	Un	1.0	None	None	None	None	Putative assignment. Ophthalmic acid is an analogue of glutathione isolated from crystalline lens.	gamma-Glu-alpha-aminobutyryl-GLY; L-gamma-Glutamyl-L-alpha-aminobutyrylglycine		None	None	None	6.078	5.493	5.6555	3.93725	4.3295	4.458	6.0635	5.07725	4.9705	5.78	5.3175	4.94975	3.78475	6.04875	4.73075	3.9965	4.93833	4.10975	
288.1797853_MZ	C11H19N3O6	Un	1.0	None	None	None	None	Putative assignment. Ophthalmic acid is an analogue of glutathione isolated from crystalline lens.	gamma-Glu-alpha-aminobutyryl-GLY; L-gamma-Glutamyl-L-alpha-aminobutyrylglycine		None	None	None	0.771	1.048	1.387	3.3665	1.1475	2.689	1.9025	2.182	2.266	5.389	0.64	1.655	0.6895	1.4165	2.104	7.1605	
288.1852556_MZ	C11H19N3O6	Un	1.0	None	None	None	None	Putative assignment. Ophthalmic acid is an analogue of glutathione isolated from crystalline lens.	gamma-Glu-alpha-aminobutyryl-GLY; L-gamma-Glutamyl-L-alpha-aminobutyrylglycine		None	None	None	2.92675	4.578	4.75225	3.717	3.641	3.766	5.17333	4.456	4.0405	3.752	4.97575	3.36275	4.401	3.897	6.3065	2.67367	4.27367	6.214	
288.1900860_MZ	C11H19N3O6	Un	1.0	None	None	None	None	Putative assignment. Ophthalmic acid is an analogue of glutathione isolated from crystalline lens.	gamma-Glu-alpha-aminobutyryl-GLY; L-gamma-Glutamyl-L-alpha-aminobutyrylglycine		None	None	None	0.099	0.428	2.5105	2.595	1.81467	0.616	1.81	1.219	1.8255	2.307	2.57367	0.4445	0.8375	1.543	4.1185	0.649	2.067	5.3595	
288.2546833_MZ	C11H19N3O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Ophthalmic acid is an analogue of glutathione isolated from crystalline lens.	gamma-Glu-alpha-aminobutyryl-GLY; L-gamma-Glutamyl-L-alpha-aminobutyrylglycine		None	None	None	4.04633	3.94667	4.96725	5.6165	4.788	4.8155	4.02367	4.84233	5.285	4.83475	4.91625	3.937	4.499	3.70075	4.96675	4.70367	4.435	
289.0960904_MZ	C7H15O10P	Un	1.0	None	None	None	None	Putative assignment. D-Sedoheptulose 7-phosphate is an intermediate of the Pentose phosphate pathway (PPP) that has two functions: the generation of NADPH for reductive syntheses and oxidative stress responses within cells, and the formation of ribose residues for nucleotide and nucleic acid biosynthesis. (PMID 16055050)It is formed by transketolase and acted upon (degraded) by transaldolase. Sedoheptulose 7-phosphate can be increased in the blood of patients affected with a transaldolase deficiency (TALDO1; EC 2.2.1.2). (PMID 12881455) Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. (wikipedia).	7-(Dihydrogen phosphate) sedoheptulose; D-Sedoheptulose 7-phosphate; D-Sedoheptulose-7-p; D-Sedoheptulose-7-phosphate; Heptulose-7-phosphate; Sedoheptulose 7-phosphate; Sedoheptulose-7-p; Sedoheptulose-7-phosphate 		None	None	None	7.74075	6.865	8.41	8.03675	9.48	9.741	8.19225	9.09925	8.185	8.95275	8.275	8.224	9.71	6.9955	8.4215	8.42375	7.307	8.04725	
289.1013715_MZ	C7H15O10P	Un	1.0	None	None	None	None	Putative assignment. D-Sedoheptulose 7-phosphate is an intermediate of the Pentose phosphate pathway (PPP) that has two functions: the generation of NADPH for reductive syntheses and oxidative stress responses within cells, and the formation of ribose residues for nucleotide and nucleic acid biosynthesis. (PMID 16055050)It is formed by transketolase and acted upon (degraded) by transaldolase. Sedoheptulose 7-phosphate can be increased in the blood of patients affected with a transaldolase deficiency (TALDO1; EC 2.2.1.2). (PMID 12881455) Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. (wikipedia).	7-(Dihydrogen phosphate) sedoheptulose; D-Sedoheptulose 7-phosphate; D-Sedoheptulose-7-p; D-Sedoheptulose-7-phosphate; Heptulose-7-phosphate; Sedoheptulose 7-phosphate; Sedoheptulose-7-p; Sedoheptulose-7-phosphate 		None	None	None	4.86125	3.251	4.183	2.14667	4.72275	3.8125	3.65267	3.01867	3.55725	4.17825	2.718	3.21175	4.487	3.00667	3.476	3.94025	5.04375	
289.1402168_MZ	C7H15O10P_circa	Un	1.0	None	None	None	None	Provisional assignment. D-Sedoheptulose 7-phosphate is an intermediate of the Pentose phosphate pathway (PPP) that has two functions: the generation of NADPH for reductive syntheses and oxidative stress responses within cells, and the formation of ribose residues for nucleotide and nucleic acid biosynthesis. (PMID 16055050)It is formed by transketolase and acted upon (degraded) by transaldolase. Sedoheptulose 7-phosphate can be increased in the blood of patients affected with a transaldolase deficiency (TALDO1; EC 2.2.1.2). (PMID 12881455) Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. (wikipedia).	7-(Dihydrogen phosphate) sedoheptulose; D-Sedoheptulose 7-phosphate; D-Sedoheptulose-7-p; D-Sedoheptulose-7-phosphate; Heptulose-7-phosphate; Sedoheptulose 7-phosphate; Sedoheptulose-7-p; Sedoheptulose-7-phosphate 		None	None	None	8.19325	8.86825	7.82375	8.41625	8.07075	10.705	6.94075	8.9175	8.07075	6.4915	6.91125	8.6455	10.5028	6.77	5.524	9.623	8.927	6.1915	
289.1445900_MZ	C7H15O10P_circa	Un	1.0	None	None	None	None	Provisional assignment. D-Sedoheptulose 7-phosphate is an intermediate of the Pentose phosphate pathway (PPP) that has two functions: the generation of NADPH for reductive syntheses and oxidative stress responses within cells, and the formation of ribose residues for nucleotide and nucleic acid biosynthesis. (PMID 16055050)It is formed by transketolase and acted upon (degraded) by transaldolase. Sedoheptulose 7-phosphate can be increased in the blood of patients affected with a transaldolase deficiency (TALDO1; EC 2.2.1.2). (PMID 12881455) Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. (wikipedia).	7-(Dihydrogen phosphate) sedoheptulose; D-Sedoheptulose 7-phosphate; D-Sedoheptulose-7-p; D-Sedoheptulose-7-phosphate; Heptulose-7-phosphate; Sedoheptulose 7-phosphate; Sedoheptulose-7-p; Sedoheptulose-7-phosphate 		None	None	None	7.14	5.86167	6.4295	5.20725	5.9595	5.924	6.053	6.65625	4.35025	6.3575	6.13875	7.04725	5.07767	5.46125	5.89933	5.205	5.3455	5.171	
289.1550230_MZ	C7H15O10P_circa	Un	1.0	None	None	None	None	Provisional assignment. D-Sedoheptulose 7-phosphate is an intermediate of the Pentose phosphate pathway (PPP) that has two functions: the generation of NADPH for reductive syntheses and oxidative stress responses within cells, and the formation of ribose residues for nucleotide and nucleic acid biosynthesis. (PMID 16055050)It is formed by transketolase and acted upon (degraded) by transaldolase. Sedoheptulose 7-phosphate can be increased in the blood of patients affected with a transaldolase deficiency (TALDO1; EC 2.2.1.2). (PMID 12881455) Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. (wikipedia).	7-(Dihydrogen phosphate) sedoheptulose; D-Sedoheptulose 7-phosphate; D-Sedoheptulose-7-p; D-Sedoheptulose-7-phosphate; Heptulose-7-phosphate; Sedoheptulose 7-phosphate; Sedoheptulose-7-p; Sedoheptulose-7-phosphate 		None	None	None	7.05475	6.645	7.51425	6.53225	7.03725	5.22	7.39275	6.99075	6.86725	7.1165	7.41675	7.4525	6.45275	7.232	7.1745	6.65675	6.32025	7.216	
289.2131176_MZ	C7H15O10P_circa	Un	1.0	None	None	None	None	Provisional assignment. D-Sedoheptulose 7-phosphate is an intermediate of the Pentose phosphate pathway (PPP) that has two functions: the generation of NADPH for reductive syntheses and oxidative stress responses within cells, and the formation of ribose residues for nucleotide and nucleic acid biosynthesis. (PMID 16055050)It is formed by transketolase and acted upon (degraded) by transaldolase. Sedoheptulose 7-phosphate can be increased in the blood of patients affected with a transaldolase deficiency (TALDO1; EC 2.2.1.2). (PMID 12881455) Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. (wikipedia).	7-(Dihydrogen phosphate) sedoheptulose; D-Sedoheptulose 7-phosphate; D-Sedoheptulose-7-p; D-Sedoheptulose-7-phosphate; Heptulose-7-phosphate; Sedoheptulose 7-phosphate; Sedoheptulose-7-p; Sedoheptulose-7-phosphate 		None	None	None	5.786	4.318	6.395	4.9105	2.124	6.225	4.25667	5.57	4.196	4.50933	2.786	2.313	4.22467	4.493	2.305	5.154	
289.2152152_MZ	C7H15O10P_circa	Un	1.0	None	None	None	None	Provisional assignment. D-Sedoheptulose 7-phosphate is an intermediate of the Pentose phosphate pathway (PPP) that has two functions: the generation of NADPH for reductive syntheses and oxidative stress responses within cells, and the formation of ribose residues for nucleotide and nucleic acid biosynthesis. (PMID 16055050)It is formed by transketolase and acted upon (degraded) by transaldolase. Sedoheptulose 7-phosphate can be increased in the blood of patients affected with a transaldolase deficiency (TALDO1; EC 2.2.1.2). (PMID 12881455) Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. (wikipedia).	7-(Dihydrogen phosphate) sedoheptulose; D-Sedoheptulose 7-phosphate; D-Sedoheptulose-7-p; D-Sedoheptulose-7-phosphate; Heptulose-7-phosphate; Sedoheptulose 7-phosphate; Sedoheptulose-7-p; Sedoheptulose-7-phosphate 		None	None	None	3.38875	0.591	6.30725	2.226	1.61933	2.8185	1.573	3.1355	4.09833	2.49667	1.413	1.52567	1.884	2.23	1.135	5.25	1.5995	
289.9990558_MZ	C13H25NO2S2_circa	Un	1.0	None	None	None	None	Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide	S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]		None	None	None	5.9845	5.1215	5.1535	4.66225	3.3995	4.837	5.106	5.3095	4.7125	4.3455	4.40433	5.01533	3.5565	4.35275	6.4125	4.423	4.8785	4.40867	
290.0341760_MZ	C13H25NO2S2_circa	Un	1.0	None	None	None	None	Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide	S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]		None	None	None	3.7015	3.399	4.903	0.947	3.588	3.382	5.041	5.1105	3.74367	1.5385	4.51	3.9285	3.42133	3.572	5.094	4.692	1.89567	
290.0886069_MZ	C13H25NO2S2	Un	1.0	None	None	None	None	Putative assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide	S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]		None	None	None	3.789	7.03675	3.21633	6.972	4.138	8.9595	5.274	5.017	4.0245	7.594	6.776	6.57025	7.283	6.528	7.4105	6.3815	6.6475	
290.0886723_MZ	C13H25NO2S2	Un	1.0	None	None	None	None	Putative assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide	S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]		None	None	None	4.743	5.47525	6.82925	2.45267	5.48825	10.763	5.61333	6.89575	3.9835	2.81067	4.14333	9.11925	7.2825	2.06975	3.98333	6.924	6.31	4.31925	
290.0907386_MZ	C13H25NO2S2	Un	1.0	None	None	None	None	Putative assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide	S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]		None	None	None	3.7765	5.1225	3.429	4.351	5.34167	4.894	4.068	4.259	3.915	4.3945	5.09	4.649	5.09925	4.73767	4.348	3.27325	4.3925	4.8455	
290.2685066_MZ	C13H25NO2S2_circa	Un	1.0	None	None	None	None	Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide	S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]		None	None	None	7.2925	6.63575	6.59775	6.51125	6.505	8.374	6.27325	6.555	6.4835	6.63525	6.72225	7.152	6.106	6.03025	5.75225	7.6045	6.78075	6.58975	
291.0554149_MZ	C13H25NO2S2_circa	Un	1.0	None	None	None	None	Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide	S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]		None	None	None	4.056	5.478	5.5645	3.956	4.559	3.553	1.775	7.572	4.7435	
291.0737503_MZ	C13H25NO2S2_circa	Un	1.0	None	None	None	None	Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide	S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]		None	None	None	4.33275	6.643	7.22	4.64967	6.4105	4.829	3.485	6.7445	5.08	7.01367	5.408	5.483	6.28025	2.84533	5.1465	3.6305	7.287	4.16825	
291.0916442_MZ	C13H25NO2S2_circa	Un	1.0	None	None	None	None	Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide	S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]		None	None	None	3.48667	3.407	5.21575	3.047	2.91	6.91025	4.4565	4.907	4.512	4.21233	3.077	2.607	6.3545	4.975	4.5305	4.07	
291.0918446_MZ	C13H25NO2S2_circa	Un	1.0	None	None	None	None	Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide	S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]		None	None	None	4.94	2.37	5.85575	3.334	4.669	7.376	4.54075	3.03567	4.03833	3.08075	3.213	5.806	2.65075	6.78475	3.9885	6.0175	3.66133	
291.1645253_MZ	C13H25NO2S2_circa	Un	1.0	None	None	None	None	Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide	S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]		None	None	None	4.05475	2.7675	3.383	4.15233	4.25	4.336	2.903	2.811	3.37233	2.6135	2.8985	3.83367	3.617	2.828	3.194	
291.1701562_MZ	C13H25NO2S2_circa	Un	1.0	None	None	None	None	Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide	S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]		None	None	None	5.18	5.64	5.30625	4.20175	5.8425	5.198	5.22325	5.05775	4.927	4.97567	4.8405	5.5815	4.243	5.678	4.96525	5.84175	4.94175	4.72825	
291.1711739_MZ	C13H25NO2S2_circa	Un	1.0	None	None	None	None	Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide	S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]		None	None	None	5.84525	3.65175	5.7445	5.72433	2.27033	2.465	6.1105	5.5365	5.936	6.446	6.03275	4.829	5.294	4.02675	6.47175	4.49033	4.46733	4.7545	
291.1722656_MZ	C13H25NO2S2_circa	Un	1.0	None	None	None	None	Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide	S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]		None	None	None	8.30575	9.62375	8.369	8.84875	9.70775	8.437	8.3395	7.9375	8.46	8.5785	8.249	9.16725	8.626	9.0735	8.07375	9.9605	9.16675	8.4255	
291.1883118_MZ	C13H25NO2S2_circa	Un	1.0	None	None	None	None	Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide	S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]		None	None	None	10.7755	10.61	10.7245	10.2802	10.806	10.7	11.0118	10.52	10.4462	10.0743	10.7	10.8885	9.8585	10.734	10.668	10.5015	10.323	10.6628	
291.1905973_MZ	C13H25NO2S2_circa	Un	1.0	None	None	None	None	Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide	S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase]		None	None	None	7.60675	7.50125	7.11425	7.15675	7.8955	7.621	7.87725	7.46475	7.01175	6.78225	7.65775	7.738	6.761	7.6245	7.516	7.82075	7.18775	7.61125	
292.0150974_MZ	C6H11O10P_circa	Un	1.0	None	None	None	None	Provisional assignment. D-Glucuronic acid 1-phosphate is an end product of the UDP-glucuronic acid pathway. Formation of free glucuronic acid from UDP-glucuronic acid can be considered as the first step in the synthesis of vitamin C, a pathway that occurs in most vertebrates, although not in guinea pigs and primates, including humans. Free glucuronic acid can also be converted to pentose phosphate intermediates via the 'pentose pathway'. The latter is interrupted in subjects with pentosuria, who have a deficiency in l-xylulose reductase (EC 1.1.1.10, an enzyme that belongs to the short-chain dehydrogenase/reductase family) and excrete abnormal amounts of l-xylulose. Some xenobiotics stimulate the formation of vitamin C in animals and enhance the excretion of l-xylulose in humans with pentosuria and have shown that aminopyrine, metyrapone and other xenobiotics cause an almost instantaneous increase in the conversion of UDP-glucuronic acid to glucuronic acid. It is usually stated that glucuronic acid formation from UDP-glucuronic acid is the result of two successive reactions comprising the hydrolysis of UDP-glucuronic acid to glucuronic acid 1-phosphate and UMP by nucleotide pyrophosphatase (E-NPP3, EC 3.6.1.9), followed by dephosphorylation of glucuronic acid 1-phosphate. Glucuronidation is responsible for conjugating potentially toxic lipophilic compounds with glucuronic acid, thereby producing molecules with greater aqueous solubility that is excreted more readily into urine and bile. The rate at which any compound may be glucuronidated depends on the concentration and activity of the UDP-glucuronosyltransferases as well as the concentration of the cofactor UDP-glucuronic acid. UDP-glucuronic acid is formed after oxidation of UDP-glucose by UDP-glucose dehydrogenase (UGDH, EC 1.1.1.22) with NAD as the electron acceptor. UDP-glucuronic acid may then be either used as the glucuronic acid donor for xenobiotic conjugation reactions by UDPglucuronosyltransferases (GlcAT-P, EC 2.4.1.17), or degraded to D-glucuronic acid 1-phosphate after the phosphodiester bond is cleaved by E-NPP3. E-NPP3 is the same enzyme that further reduces D-Glucuronic acid 1-phosphate to free D-glucuronic acid. Decreases in UDP-glucuronic acid concentration may be due to reduced availability of UDP-glucose or decreased UGDH activity or to increased activities of GlcAT-P or E-NPP3. Exposure to volatile anesthetics reduces hepatic UDP-glucuronic acid concentrations, and alters the rate of conjugation of compounds such as acetaminophen, bilirubin, diethylstilbestrol, iopanoic acid and valproic acid in a non-sex-dependent fashion in experimental mice. The depletion of UDP-glucuronic acid by anesthetics is caused by altered activity of microsomal E-NPP3. (PMID: 2167093, 16689937, 1276).	1-O-Phosphono-D-glucopyranuronic acid; 1-O-Phosphono-delta-glucopyranuronic acid; 1-Phospho-a-D-glucuronate; 1-Phospho-alpha-delta-glucuronate; a-D-Glucopyranuronic acid 1-phosphate; a-D-Glucuronic acid 1-phosphate; alpha-D-Glucuronate 1-phosphate; alpha-D-Glucuronic acid 1-phosphate; alpha-delta-Glucopyranuronic acid 1-phosphate; alpha-delta-Glucuronate 1-phosphate; alpha-delta-Glucuronic acid 1-phosphate; D-Glucuronate 1-phosphate; D-Glucuronate-1-P; D-Glucuronate-1-phosphate; D-Glucuronic acid 1-phosphate; delta-Glucuronate 1-phosphate; delta-Glucuronate-1-P; delta-Glucuronate-1-phosphate; delta-Glucuronic acid 1-phosphate; Glucuronate-1-P; Glucuronate-1-phosphate; Glucuronic acid 1-phosphate 		None	None	None	8.397	7.781	6.66733	8.47475	6.463	6.969	7.3435	7.3335	7.8445	7.825	6.44067	6.7785	7.28275	7.661	7.5315	3.8075	5.93233	5.59075	
292.1041069_MZ	C6H11O10P_circa	Un	1.0	None	None	None	None	Provisional assignment. D-Glucuronic acid 1-phosphate is an end product of the UDP-glucuronic acid pathway. Formation of free glucuronic acid from UDP-glucuronic acid can be considered as the first step in the synthesis of vitamin C, a pathway that occurs in most vertebrates, although not in guinea pigs and primates, including humans. Free glucuronic acid can also be converted to pentose phosphate intermediates via the 'pentose pathway'. The latter is interrupted in subjects with pentosuria, who have a deficiency in l-xylulose reductase (EC 1.1.1.10, an enzyme that belongs to the short-chain dehydrogenase/reductase family) and excrete abnormal amounts of l-xylulose. Some xenobiotics stimulate the formation of vitamin C in animals and enhance the excretion of l-xylulose in humans with pentosuria and have shown that aminopyrine, metyrapone and other xenobiotics cause an almost instantaneous increase in the conversion of UDP-glucuronic acid to glucuronic acid. It is usually stated that glucuronic acid formation from UDP-glucuronic acid is the result of two successive reactions comprising the hydrolysis of UDP-glucuronic acid to glucuronic acid 1-phosphate and UMP by nucleotide pyrophosphatase (E-NPP3, EC 3.6.1.9), followed by dephosphorylation of glucuronic acid 1-phosphate. Glucuronidation is responsible for conjugating potentially toxic lipophilic compounds with glucuronic acid, thereby producing molecules with greater aqueous solubility that is excreted more readily into urine and bile. The rate at which any compound may be glucuronidated depends on the concentration and activity of the UDP-glucuronosyltransferases as well as the concentration of the cofactor UDP-glucuronic acid. UDP-glucuronic acid is formed after oxidation of UDP-glucose by UDP-glucose dehydrogenase (UGDH, EC 1.1.1.22) with NAD as the electron acceptor. UDP-glucuronic acid may then be either used as the glucuronic acid donor for xenobiotic conjugation reactions by UDPglucuronosyltransferases (GlcAT-P, EC 2.4.1.17), or degraded to D-glucuronic acid 1-phosphate after the phosphodiester bond is cleaved by E-NPP3. E-NPP3 is the same enzyme that further reduces D-Glucuronic acid 1-phosphate to free D-glucuronic acid. Decreases in UDP-glucuronic acid concentration may be due to reduced availability of UDP-glucose or decreased UGDH activity or to increased activities of GlcAT-P or E-NPP3. Exposure to volatile anesthetics reduces hepatic UDP-glucuronic acid concentrations, and alters the rate of conjugation of compounds such as acetaminophen, bilirubin, diethylstilbestrol, iopanoic acid and valproic acid in a non-sex-dependent fashion in experimental mice. The depletion of UDP-glucuronic acid by anesthetics is caused by altered activity of microsomal E-NPP3. (PMID: 2167093, 16689937, 1276).	1-O-Phosphono-D-glucopyranuronic acid; 1-O-Phosphono-delta-glucopyranuronic acid; 1-Phospho-a-D-glucuronate; 1-Phospho-alpha-delta-glucuronate; a-D-Glucopyranuronic acid 1-phosphate; a-D-Glucuronic acid 1-phosphate; alpha-D-Glucuronate 1-phosphate; alpha-D-Glucuronic acid 1-phosphate; alpha-delta-Glucopyranuronic acid 1-phosphate; alpha-delta-Glucuronate 1-phosphate; alpha-delta-Glucuronic acid 1-phosphate; D-Glucuronate 1-phosphate; D-Glucuronate-1-P; D-Glucuronate-1-phosphate; D-Glucuronic acid 1-phosphate; delta-Glucuronate 1-phosphate; delta-Glucuronate-1-P; delta-Glucuronate-1-phosphate; delta-Glucuronic acid 1-phosphate; Glucuronate-1-P; Glucuronate-1-phosphate; Glucuronic acid 1-phosphate 		None	None	None	3.112	6.7515	3.884	5.6175	4.776	3.19625	3.90475	4.27867	3.8185	6.8085	3.272	3.201	3.293	4.47825	2.814	2.60333	5.813	
292.1171220_MZ	C6H11O10P_circa	Un	1.0	None	None	None	None	Provisional assignment. D-Glucuronic acid 1-phosphate is an end product of the UDP-glucuronic acid pathway. Formation of free glucuronic acid from UDP-glucuronic acid can be considered as the first step in the synthesis of vitamin C, a pathway that occurs in most vertebrates, although not in guinea pigs and primates, including humans. Free glucuronic acid can also be converted to pentose phosphate intermediates via the 'pentose pathway'. The latter is interrupted in subjects with pentosuria, who have a deficiency in l-xylulose reductase (EC 1.1.1.10, an enzyme that belongs to the short-chain dehydrogenase/reductase family) and excrete abnormal amounts of l-xylulose. Some xenobiotics stimulate the formation of vitamin C in animals and enhance the excretion of l-xylulose in humans with pentosuria and have shown that aminopyrine, metyrapone and other xenobiotics cause an almost instantaneous increase in the conversion of UDP-glucuronic acid to glucuronic acid. It is usually stated that glucuronic acid formation from UDP-glucuronic acid is the result of two successive reactions comprising the hydrolysis of UDP-glucuronic acid to glucuronic acid 1-phosphate and UMP by nucleotide pyrophosphatase (E-NPP3, EC 3.6.1.9), followed by dephosphorylation of glucuronic acid 1-phosphate. Glucuronidation is responsible for conjugating potentially toxic lipophilic compounds with glucuronic acid, thereby producing molecules with greater aqueous solubility that is excreted more readily into urine and bile. The rate at which any compound may be glucuronidated depends on the concentration and activity of the UDP-glucuronosyltransferases as well as the concentration of the cofactor UDP-glucuronic acid. UDP-glucuronic acid is formed after oxidation of UDP-glucose by UDP-glucose dehydrogenase (UGDH, EC 1.1.1.22) with NAD as the electron acceptor. UDP-glucuronic acid may then be either used as the glucuronic acid donor for xenobiotic conjugation reactions by UDPglucuronosyltransferases (GlcAT-P, EC 2.4.1.17), or degraded to D-glucuronic acid 1-phosphate after the phosphodiester bond is cleaved by E-NPP3. E-NPP3 is the same enzyme that further reduces D-Glucuronic acid 1-phosphate to free D-glucuronic acid. Decreases in UDP-glucuronic acid concentration may be due to reduced availability of UDP-glucose or decreased UGDH activity or to increased activities of GlcAT-P or E-NPP3. Exposure to volatile anesthetics reduces hepatic UDP-glucuronic acid concentrations, and alters the rate of conjugation of compounds such as acetaminophen, bilirubin, diethylstilbestrol, iopanoic acid and valproic acid in a non-sex-dependent fashion in experimental mice. The depletion of UDP-glucuronic acid by anesthetics is caused by altered activity of microsomal E-NPP3. (PMID: 2167093, 16689937, 1276).	1-O-Phosphono-D-glucopyranuronic acid; 1-O-Phosphono-delta-glucopyranuronic acid; 1-Phospho-a-D-glucuronate; 1-Phospho-alpha-delta-glucuronate; a-D-Glucopyranuronic acid 1-phosphate; a-D-Glucuronic acid 1-phosphate; alpha-D-Glucuronate 1-phosphate; alpha-D-Glucuronic acid 1-phosphate; alpha-delta-Glucopyranuronic acid 1-phosphate; alpha-delta-Glucuronate 1-phosphate; alpha-delta-Glucuronic acid 1-phosphate; D-Glucuronate 1-phosphate; D-Glucuronate-1-P; D-Glucuronate-1-phosphate; D-Glucuronic acid 1-phosphate; delta-Glucuronate 1-phosphate; delta-Glucuronate-1-P; delta-Glucuronate-1-phosphate; delta-Glucuronic acid 1-phosphate; Glucuronate-1-P; Glucuronate-1-phosphate; Glucuronic acid 1-phosphate 		None	None	None	4.85733	6.9345	4.39875	4.92233	6.51267	7.299	3.52775	6.022	4.74367	5.09867	3.857	6.045	6.2235	4.42467	4.385	5.264	5.39867	3.807	
292.1899325_MZ	C6H11O10P_circa	Un	1.0	None	None	None	None	Provisional assignment. D-Glucuronic acid 1-phosphate is an end product of the UDP-glucuronic acid pathway. Formation of free glucuronic acid from UDP-glucuronic acid can be considered as the first step in the synthesis of vitamin C, a pathway that occurs in most vertebrates, although not in guinea pigs and primates, including humans. Free glucuronic acid can also be converted to pentose phosphate intermediates via the 'pentose pathway'. The latter is interrupted in subjects with pentosuria, who have a deficiency in l-xylulose reductase (EC 1.1.1.10, an enzyme that belongs to the short-chain dehydrogenase/reductase family) and excrete abnormal amounts of l-xylulose. Some xenobiotics stimulate the formation of vitamin C in animals and enhance the excretion of l-xylulose in humans with pentosuria and have shown that aminopyrine, metyrapone and other xenobiotics cause an almost instantaneous increase in the conversion of UDP-glucuronic acid to glucuronic acid. It is usually stated that glucuronic acid formation from UDP-glucuronic acid is the result of two successive reactions comprising the hydrolysis of UDP-glucuronic acid to glucuronic acid 1-phosphate and UMP by nucleotide pyrophosphatase (E-NPP3, EC 3.6.1.9), followed by dephosphorylation of glucuronic acid 1-phosphate. Glucuronidation is responsible for conjugating potentially toxic lipophilic compounds with glucuronic acid, thereby producing molecules with greater aqueous solubility that is excreted more readily into urine and bile. The rate at which any compound may be glucuronidated depends on the concentration and activity of the UDP-glucuronosyltransferases as well as the concentration of the cofactor UDP-glucuronic acid. UDP-glucuronic acid is formed after oxidation of UDP-glucose by UDP-glucose dehydrogenase (UGDH, EC 1.1.1.22) with NAD as the electron acceptor. UDP-glucuronic acid may then be either used as the glucuronic acid donor for xenobiotic conjugation reactions by UDPglucuronosyltransferases (GlcAT-P, EC 2.4.1.17), or degraded to D-glucuronic acid 1-phosphate after the phosphodiester bond is cleaved by E-NPP3. E-NPP3 is the same enzyme that further reduces D-Glucuronic acid 1-phosphate to free D-glucuronic acid. Decreases in UDP-glucuronic acid concentration may be due to reduced availability of UDP-glucose or decreased UGDH activity or to increased activities of GlcAT-P or E-NPP3. Exposure to volatile anesthetics reduces hepatic UDP-glucuronic acid concentrations, and alters the rate of conjugation of compounds such as acetaminophen, bilirubin, diethylstilbestrol, iopanoic acid and valproic acid in a non-sex-dependent fashion in experimental mice. The depletion of UDP-glucuronic acid by anesthetics is caused by altered activity of microsomal E-NPP3. (PMID: 2167093, 16689937, 1276).	1-O-Phosphono-D-glucopyranuronic acid; 1-O-Phosphono-delta-glucopyranuronic acid; 1-Phospho-a-D-glucuronate; 1-Phospho-alpha-delta-glucuronate; a-D-Glucopyranuronic acid 1-phosphate; a-D-Glucuronic acid 1-phosphate; alpha-D-Glucuronate 1-phosphate; alpha-D-Glucuronic acid 1-phosphate; alpha-delta-Glucopyranuronic acid 1-phosphate; alpha-delta-Glucuronate 1-phosphate; alpha-delta-Glucuronic acid 1-phosphate; D-Glucuronate 1-phosphate; D-Glucuronate-1-P; D-Glucuronate-1-phosphate; D-Glucuronic acid 1-phosphate; delta-Glucuronate 1-phosphate; delta-Glucuronate-1-P; delta-Glucuronate-1-phosphate; delta-Glucuronic acid 1-phosphate; Glucuronate-1-P; Glucuronate-1-phosphate; Glucuronic acid 1-phosphate 		None	None	None	5.0685	4.745	4.047	4.3975	3.61933	2.993	4.2	3.83575	3.918	4.603	3.17967	2.3235	4.3235	4.621	4.0585	3.36	3.844	2.70833	
293.0521485_MZ	C6H11O10P	Un	1.0	None	None	None	None	Putative assignment. D-Glucuronic acid 1-phosphate is an end product of the UDP-glucuronic acid pathway. Formation of free glucuronic acid from UDP-glucuronic acid can be considered as the first step in the synthesis of vitamin C, a pathway that occurs in most vertebrates, although not in guinea pigs and primates, including humans. Free glucuronic acid can also be converted to pentose phosphate intermediates via the 'pentose pathway'. The latter is interrupted in subjects with pentosuria, who have a deficiency in l-xylulose reductase (EC 1.1.1.10, an enzyme that belongs to the short-chain dehydrogenase/reductase family) and excrete abnormal amounts of l-xylulose. Some xenobiotics stimulate the formation of vitamin C in animals and enhance the excretion of l-xylulose in humans with pentosuria and have shown that aminopyrine, metyrapone and other xenobiotics cause an almost instantaneous increase in the conversion of UDP-glucuronic acid to glucuronic acid. It is usually stated that glucuronic acid formation from UDP-glucuronic acid is the result of two successive reactions comprising the hydrolysis of UDP-glucuronic acid to glucuronic acid 1-phosphate and UMP by nucleotide pyrophosphatase (E-NPP3, EC 3.6.1.9), followed by dephosphorylation of glucuronic acid 1-phosphate. Glucuronidation is responsible for conjugating potentially toxic lipophilic compounds with glucuronic acid, thereby producing molecules with greater aqueous solubility that is excreted more readily into urine and bile. The rate at which any compound may be glucuronidated depends on the concentration and activity of the UDP-glucuronosyltransferases as well as the concentration of the cofactor UDP-glucuronic acid. UDP-glucuronic acid is formed after oxidation of UDP-glucose by UDP-glucose dehydrogenase (UGDH, EC 1.1.1.22) with NAD as the electron acceptor. UDP-glucuronic acid may then be either used as the glucuronic acid donor for xenobiotic conjugation reactions by UDPglucuronosyltransferases (GlcAT-P, EC 2.4.1.17), or degraded to D-glucuronic acid 1-phosphate after the phosphodiester bond is cleaved by E-NPP3. E-NPP3 is the same enzyme that further reduces D-Glucuronic acid 1-phosphate to free D-glucuronic acid. Decreases in UDP-glucuronic acid concentration may be due to reduced availability of UDP-glucose or decreased UGDH activity or to increased activities of GlcAT-P or E-NPP3. Exposure to volatile anesthetics reduces hepatic UDP-glucuronic acid concentrations, and alters the rate of conjugation of compounds such as acetaminophen, bilirubin, diethylstilbestrol, iopanoic acid and valproic acid in a non-sex-dependent fashion in experimental mice. The depletion of UDP-glucuronic acid by anesthetics is caused by altered activity of microsomal E-NPP3. (PMID: 2167093, 16689937, 1276).	1-O-Phosphono-D-glucopyranuronic acid; 1-O-Phosphono-delta-glucopyranuronic acid; 1-Phospho-a-D-glucuronate; 1-Phospho-alpha-delta-glucuronate; a-D-Glucopyranuronic acid 1-phosphate; a-D-Glucuronic acid 1-phosphate; alpha-D-Glucuronate 1-phosphate; alpha-D-Glucuronic acid 1-phosphate; alpha-delta-Glucopyranuronic acid 1-phosphate; alpha-delta-Glucuronate 1-phosphate; alpha-delta-Glucuronic acid 1-phosphate; D-Glucuronate 1-phosphate; D-Glucuronate-1-P; D-Glucuronate-1-phosphate; D-Glucuronic acid 1-phosphate; delta-Glucuronate 1-phosphate; delta-Glucuronate-1-P; delta-Glucuronate-1-phosphate; delta-Glucuronic acid 1-phosphate; Glucuronate-1-P; Glucuronate-1-phosphate; Glucuronic acid 1-phosphate 		None	None	None	4.948	3.94825	4.714	3.27233	4.816	4.747	4.52425	3.8365	4.433	4.15675	4.96	4.269	4.61033	5.2535	4.30333	5.302	
293.0529056_MZ	C6H11O10P	Un	1.0	None	None	None	None	Putative assignment. D-Glucuronic acid 1-phosphate is an end product of the UDP-glucuronic acid pathway. Formation of free glucuronic acid from UDP-glucuronic acid can be considered as the first step in the synthesis of vitamin C, a pathway that occurs in most vertebrates, although not in guinea pigs and primates, including humans. Free glucuronic acid can also be converted to pentose phosphate intermediates via the 'pentose pathway'. The latter is interrupted in subjects with pentosuria, who have a deficiency in l-xylulose reductase (EC 1.1.1.10, an enzyme that belongs to the short-chain dehydrogenase/reductase family) and excrete abnormal amounts of l-xylulose. Some xenobiotics stimulate the formation of vitamin C in animals and enhance the excretion of l-xylulose in humans with pentosuria and have shown that aminopyrine, metyrapone and other xenobiotics cause an almost instantaneous increase in the conversion of UDP-glucuronic acid to glucuronic acid. It is usually stated that glucuronic acid formation from UDP-glucuronic acid is the result of two successive reactions comprising the hydrolysis of UDP-glucuronic acid to glucuronic acid 1-phosphate and UMP by nucleotide pyrophosphatase (E-NPP3, EC 3.6.1.9), followed by dephosphorylation of glucuronic acid 1-phosphate. Glucuronidation is responsible for conjugating potentially toxic lipophilic compounds with glucuronic acid, thereby producing molecules with greater aqueous solubility that is excreted more readily into urine and bile. The rate at which any compound may be glucuronidated depends on the concentration and activity of the UDP-glucuronosyltransferases as well as the concentration of the cofactor UDP-glucuronic acid. UDP-glucuronic acid is formed after oxidation of UDP-glucose by UDP-glucose dehydrogenase (UGDH, EC 1.1.1.22) with NAD as the electron acceptor. UDP-glucuronic acid may then be either used as the glucuronic acid donor for xenobiotic conjugation reactions by UDPglucuronosyltransferases (GlcAT-P, EC 2.4.1.17), or degraded to D-glucuronic acid 1-phosphate after the phosphodiester bond is cleaved by E-NPP3. E-NPP3 is the same enzyme that further reduces D-Glucuronic acid 1-phosphate to free D-glucuronic acid. Decreases in UDP-glucuronic acid concentration may be due to reduced availability of UDP-glucose or decreased UGDH activity or to increased activities of GlcAT-P or E-NPP3. Exposure to volatile anesthetics reduces hepatic UDP-glucuronic acid concentrations, and alters the rate of conjugation of compounds such as acetaminophen, bilirubin, diethylstilbestrol, iopanoic acid and valproic acid in a non-sex-dependent fashion in experimental mice. The depletion of UDP-glucuronic acid by anesthetics is caused by altered activity of microsomal E-NPP3. (PMID: 2167093, 16689937, 1276).	1-O-Phosphono-D-glucopyranuronic acid; 1-O-Phosphono-delta-glucopyranuronic acid; 1-Phospho-a-D-glucuronate; 1-Phospho-alpha-delta-glucuronate; a-D-Glucopyranuronic acid 1-phosphate; a-D-Glucuronic acid 1-phosphate; alpha-D-Glucuronate 1-phosphate; alpha-D-Glucuronic acid 1-phosphate; alpha-delta-Glucopyranuronic acid 1-phosphate; alpha-delta-Glucuronate 1-phosphate; alpha-delta-Glucuronic acid 1-phosphate; D-Glucuronate 1-phosphate; D-Glucuronate-1-P; D-Glucuronate-1-phosphate; D-Glucuronic acid 1-phosphate; delta-Glucuronate 1-phosphate; delta-Glucuronate-1-P; delta-Glucuronate-1-phosphate; delta-Glucuronic acid 1-phosphate; Glucuronate-1-P; Glucuronate-1-phosphate; Glucuronic acid 1-phosphate 		None	None	None	4.68667	5.01733	5.111	6.08167	3.51133	5.3145	3.86967	6.185	6.9815	5.45875	5.14133	4.50633	6.76333	3.75	5.095	5.89167	
293.0748019_MZ	C6H11O10P	Un	1.0	None	None	None	None	Putative assignment. D-Glucuronic acid 1-phosphate is an end product of the UDP-glucuronic acid pathway. Formation of free glucuronic acid from UDP-glucuronic acid can be considered as the first step in the synthesis of vitamin C, a pathway that occurs in most vertebrates, although not in guinea pigs and primates, including humans. Free glucuronic acid can also be converted to pentose phosphate intermediates via the 'pentose pathway'. The latter is interrupted in subjects with pentosuria, who have a deficiency in l-xylulose reductase (EC 1.1.1.10, an enzyme that belongs to the short-chain dehydrogenase/reductase family) and excrete abnormal amounts of l-xylulose. Some xenobiotics stimulate the formation of vitamin C in animals and enhance the excretion of l-xylulose in humans with pentosuria and have shown that aminopyrine, metyrapone and other xenobiotics cause an almost instantaneous increase in the conversion of UDP-glucuronic acid to glucuronic acid. It is usually stated that glucuronic acid formation from UDP-glucuronic acid is the result of two successive reactions comprising the hydrolysis of UDP-glucuronic acid to glucuronic acid 1-phosphate and UMP by nucleotide pyrophosphatase (E-NPP3, EC 3.6.1.9), followed by dephosphorylation of glucuronic acid 1-phosphate. Glucuronidation is responsible for conjugating potentially toxic lipophilic compounds with glucuronic acid, thereby producing molecules with greater aqueous solubility that is excreted more readily into urine and bile. The rate at which any compound may be glucuronidated depends on the concentration and activity of the UDP-glucuronosyltransferases as well as the concentration of the cofactor UDP-glucuronic acid. UDP-glucuronic acid is formed after oxidation of UDP-glucose by UDP-glucose dehydrogenase (UGDH, EC 1.1.1.22) with NAD as the electron acceptor. UDP-glucuronic acid may then be either used as the glucuronic acid donor for xenobiotic conjugation reactions by UDPglucuronosyltransferases (GlcAT-P, EC 2.4.1.17), or degraded to D-glucuronic acid 1-phosphate after the phosphodiester bond is cleaved by E-NPP3. E-NPP3 is the same enzyme that further reduces D-Glucuronic acid 1-phosphate to free D-glucuronic acid. Decreases in UDP-glucuronic acid concentration may be due to reduced availability of UDP-glucose or decreased UGDH activity or to increased activities of GlcAT-P or E-NPP3. Exposure to volatile anesthetics reduces hepatic UDP-glucuronic acid concentrations, and alters the rate of conjugation of compounds such as acetaminophen, bilirubin, diethylstilbestrol, iopanoic acid and valproic acid in a non-sex-dependent fashion in experimental mice. The depletion of UDP-glucuronic acid by anesthetics is caused by altered activity of microsomal E-NPP3. (PMID: 2167093, 16689937, 1276).	1-O-Phosphono-D-glucopyranuronic acid; 1-O-Phosphono-delta-glucopyranuronic acid; 1-Phospho-a-D-glucuronate; 1-Phospho-alpha-delta-glucuronate; a-D-Glucopyranuronic acid 1-phosphate; a-D-Glucuronic acid 1-phosphate; alpha-D-Glucuronate 1-phosphate; alpha-D-Glucuronic acid 1-phosphate; alpha-delta-Glucopyranuronic acid 1-phosphate; alpha-delta-Glucuronate 1-phosphate; alpha-delta-Glucuronic acid 1-phosphate; D-Glucuronate 1-phosphate; D-Glucuronate-1-P; D-Glucuronate-1-phosphate; D-Glucuronic acid 1-phosphate; delta-Glucuronate 1-phosphate; delta-Glucuronate-1-P; delta-Glucuronate-1-phosphate; delta-Glucuronic acid 1-phosphate; Glucuronate-1-P; Glucuronate-1-phosphate; Glucuronic acid 1-phosphate 		None	None	None	4.181	2.585	3.49167	5.9175	1.9215	1.603	3.0545	2.91225	0.449	2.7685	0.122	0.293	0.886	5.078	0.8	0.692667	2.70067	
293.1027495_MZ	C6H11O10P_circa	Un	1.0	None	None	None	None	Provisional assignment. D-Glucuronic acid 1-phosphate is an end product of the UDP-glucuronic acid pathway. Formation of free glucuronic acid from UDP-glucuronic acid can be considered as the first step in the synthesis of vitamin C, a pathway that occurs in most vertebrates, although not in guinea pigs and primates, including humans. Free glucuronic acid can also be converted to pentose phosphate intermediates via the 'pentose pathway'. The latter is interrupted in subjects with pentosuria, who have a deficiency in l-xylulose reductase (EC 1.1.1.10, an enzyme that belongs to the short-chain dehydrogenase/reductase family) and excrete abnormal amounts of l-xylulose. Some xenobiotics stimulate the formation of vitamin C in animals and enhance the excretion of l-xylulose in humans with pentosuria and have shown that aminopyrine, metyrapone and other xenobiotics cause an almost instantaneous increase in the conversion of UDP-glucuronic acid to glucuronic acid. It is usually stated that glucuronic acid formation from UDP-glucuronic acid is the result of two successive reactions comprising the hydrolysis of UDP-glucuronic acid to glucuronic acid 1-phosphate and UMP by nucleotide pyrophosphatase (E-NPP3, EC 3.6.1.9), followed by dephosphorylation of glucuronic acid 1-phosphate. Glucuronidation is responsible for conjugating potentially toxic lipophilic compounds with glucuronic acid, thereby producing molecules with greater aqueous solubility that is excreted more readily into urine and bile. The rate at which any compound may be glucuronidated depends on the concentration and activity of the UDP-glucuronosyltransferases as well as the concentration of the cofactor UDP-glucuronic acid. UDP-glucuronic acid is formed after oxidation of UDP-glucose by UDP-glucose dehydrogenase (UGDH, EC 1.1.1.22) with NAD as the electron acceptor. UDP-glucuronic acid may then be either used as the glucuronic acid donor for xenobiotic conjugation reactions by UDPglucuronosyltransferases (GlcAT-P, EC 2.4.1.17), or degraded to D-glucuronic acid 1-phosphate after the phosphodiester bond is cleaved by E-NPP3. E-NPP3 is the same enzyme that further reduces D-Glucuronic acid 1-phosphate to free D-glucuronic acid. Decreases in UDP-glucuronic acid concentration may be due to reduced availability of UDP-glucose or decreased UGDH activity or to increased activities of GlcAT-P or E-NPP3. Exposure to volatile anesthetics reduces hepatic UDP-glucuronic acid concentrations, and alters the rate of conjugation of compounds such as acetaminophen, bilirubin, diethylstilbestrol, iopanoic acid and valproic acid in a non-sex-dependent fashion in experimental mice. The depletion of UDP-glucuronic acid by anesthetics is caused by altered activity of microsomal E-NPP3. (PMID: 2167093, 16689937, 1276).	1-O-Phosphono-D-glucopyranuronic acid; 1-O-Phosphono-delta-glucopyranuronic acid; 1-Phospho-a-D-glucuronate; 1-Phospho-alpha-delta-glucuronate; a-D-Glucopyranuronic acid 1-phosphate; a-D-Glucuronic acid 1-phosphate; alpha-D-Glucuronate 1-phosphate; alpha-D-Glucuronic acid 1-phosphate; alpha-delta-Glucopyranuronic acid 1-phosphate; alpha-delta-Glucuronate 1-phosphate; alpha-delta-Glucuronic acid 1-phosphate; D-Glucuronate 1-phosphate; D-Glucuronate-1-P; D-Glucuronate-1-phosphate; D-Glucuronic acid 1-phosphate; delta-Glucuronate 1-phosphate; delta-Glucuronate-1-P; delta-Glucuronate-1-phosphate; delta-Glucuronic acid 1-phosphate; Glucuronate-1-P; Glucuronate-1-phosphate; Glucuronic acid 1-phosphate 		None	None	None	5.7925	2.615	6.89633	4.928	3.573	5.928	3.96225	4.6265	3.234	4.3105	3.52533	3.64467	3.1965	2.755	3.8525	3.67675	2.11133	1.39475	
293.1150028_MZ	C18H30O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 13-OxoODE or 9-OxoODE or A-12(13)-EpODE or 13-HOTE or 15(16)-EpODE or 9(10)-EpODE or 9-HOTE or 17-Hydroxylinolenic acid	17-Hydroxylinolenate                 		None	None	None	3.77233	4.8125	5.3115	3.69275	5.4525	5.019	4.1045	2.62675	3.32333	4.6355	2.93033	3.79375	4.934	4.414	5.744	3.95625	
293.1763440_MZ	C18H30O3	Un	1.0	None	None	None	None	Putative assignment. 13-OxoODE or 9-OxoODE or A-12(13)-EpODE or 13-HOTE or 15(16)-EpODE or 9(10)-EpODE or 9-HOTE or 17-Hydroxylinolenic acid	17-Hydroxylinolenate                 		None	None	None	7.993	7.55175	7.8775	7.431	7.35725	8.469	7.19875	8.15375	6.7835	6.86925	7.135	8.128	6.57075	7.01775	7.894	8.40775	7.40625	7.62475	
293.1847248_MZ	C18H30O3	Un	1.0	None	None	None	None	13-OxoODE or 9-OxoODE or A-12(13)-EpODE or 13-HOTE or 15(16)-EpODE or 9(10)-EpODE or 9-HOTE or 17-Hydroxylinolenic acid	17-Hydroxylinolenate                 		None	None	None	6.08675	7.3795	6.8315	6.948	8.379	6.092	5.9505	6.60725	6.864	5.563	6.7485	7.52575	6.3805	7.37	6.804	8.6795	7.2165	6.68725	
293.2061294_MZ	C18H30O3	Un	1.0	None	None	None	None	13-OxoODE or 9-OxoODE or A-12(13)-EpODE or 13-HOTE or 15(16)-EpODE or 9(10)-EpODE or 9-HOTE or 17-Hydroxylinolenic acid	17-Hydroxylinolenate                 		None	None	None	8.90325	8.71875	8.96475	8.67875	8.85	9.46	9.43225	8.92125	8.7385	8.2515	9.01025	8.90325	8.14025	9.0765	8.97325	8.78475	8.2155	9.17225	
293.2071465_MZ	C18H30O3	Un	1.0	None	None	None	None	13-OxoODE or 9-OxoODE or A-12(13)-EpODE or 13-HOTE or 15(16)-EpODE or 9(10)-EpODE or 9-HOTE or 17-Hydroxylinolenic acid	17-Hydroxylinolenate                 		None	None	None	10.5695	9.865	10.1692	10.2288	10.2747	10.479	10.553	10.1335	10.1185	9.7285	10.3652	10.5772	9.7195	10.1375	10.083	10.3853	10.102	10.1792	
293.2124938_MZ	C18H30O3	Un	1.0	None	None	None	None	13-OxoODE or 9-OxoODE or A-12(13)-EpODE or 13-HOTE or 15(16)-EpODE or 9(10)-EpODE or 9-HOTE or 17-Hydroxylinolenic acid	17-Hydroxylinolenate                 		None	None	None	2.757	5.8615	3.7065	3.423	2.17	7.552	5.2775	4.517	3.7475	5.90133	1.751	5.549	7.858	2.41	6.15267	
293.9842154_MZ	C8H14N3O7P	Un	1.0	None	None	None	None	Putative assignment. 5-aminoimidazole ribonucleotide (AIR), is an intermediate of purine nucleotide biosynthesis. It is also the precursor to 4-amino-2-methyl-5-hydroxymethylpyrimidine (HMP), the first product of pyrimidine biosynthesis. This reaction is mediated by the enzyme HMP-P kinase (ThiD). HMP is a precursor of thiamine phosphate (TMP), and subsequently to thiamine pyrophosphate (TPP). TPP is an essential cofactor in all living systems that plays a central role in metabolism. (PMID: 15326535). 5-Aminoimidazole ribonucleotide is a substrate for a number of proteins including: Scaffold attachment factor B2, Multifunctional protein ADE2, Pulmonary surfactant-associated protein B, Tumor necrosis factor receptor superfamily member 25, Pulmonary surfactant-associated protein C, Serine/threonine-protein kinase Chk1, Vinexin, Trifunctional purine biosynthetic protein adenosine-3, Antileukoproteinase 1 and Scaffold attachment factor B.	1-(5'-Phosphoribosyl)-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-aminoimidazole; 5'-Phosphoribosyl-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-Aminoimidazole ribonucleotide; 5-Aminoimidazole ribotide; AIR; Aminoimidazole ribotide 		None	None	None	4.05	4.875	4.018	3.7565	3.155	2.77433	2.734	3.69033	3.8415	1.498	3.122	6.175	1.846	
294.0301315_MZ	C8H14N3O7P	Un	1.0	None	None	None	None	5-aminoimidazole ribonucleotide (AIR), is an intermediate of purine nucleotide biosynthesis. It is also the precursor to 4-amino-2-methyl-5-hydroxymethylpyrimidine (HMP), the first product of pyrimidine biosynthesis. This reaction is mediated by the enzyme HMP-P kinase (ThiD). HMP is a precursor of thiamine phosphate (TMP), and subsequently to thiamine pyrophosphate (TPP). TPP is an essential cofactor in all living systems that plays a central role in metabolism. (PMID: 15326535). 5-Aminoimidazole ribonucleotide is a substrate for a number of proteins including: Scaffold attachment factor B2, Multifunctional protein ADE2, Pulmonary surfactant-associated protein B, Tumor necrosis factor receptor superfamily member 25, Pulmonary surfactant-associated protein C, Serine/threonine-protein kinase Chk1, Vinexin, Trifunctional purine biosynthetic protein adenosine-3, Antileukoproteinase 1 and Scaffold attachment factor B.	1-(5'-Phosphoribosyl)-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-aminoimidazole; 5'-Phosphoribosyl-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-Aminoimidazole ribonucleotide; 5-Aminoimidazole ribotide; AIR; Aminoimidazole ribotide 		None	None	None	6.0275	5.532	5.81975	5.634	5.22175	6.588	5.32575	5.955	5.049	4.98125	5.28325	6.16525	4.75725	5.24775	5.8865	6.3975	5.62575	5.498	
294.0495661_MZ	C8H14N3O7P	Un	1.0	None	None	None	None	5-aminoimidazole ribonucleotide (AIR), is an intermediate of purine nucleotide biosynthesis. It is also the precursor to 4-amino-2-methyl-5-hydroxymethylpyrimidine (HMP), the first product of pyrimidine biosynthesis. This reaction is mediated by the enzyme HMP-P kinase (ThiD). HMP is a precursor of thiamine phosphate (TMP), and subsequently to thiamine pyrophosphate (TPP). TPP is an essential cofactor in all living systems that plays a central role in metabolism. (PMID: 15326535). 5-Aminoimidazole ribonucleotide is a substrate for a number of proteins including: Scaffold attachment factor B2, Multifunctional protein ADE2, Pulmonary surfactant-associated protein B, Tumor necrosis factor receptor superfamily member 25, Pulmonary surfactant-associated protein C, Serine/threonine-protein kinase Chk1, Vinexin, Trifunctional purine biosynthetic protein adenosine-3, Antileukoproteinase 1 and Scaffold attachment factor B.	1-(5'-Phosphoribosyl)-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-aminoimidazole; 5'-Phosphoribosyl-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-Aminoimidazole ribonucleotide; 5-Aminoimidazole ribotide; AIR; Aminoimidazole ribotide 		None	None	None	3.89067	0.408	4.56225	3.98267	2.63667	2.59275	2.8235	3.63233	2.38667	3.11275	3.92575	5.073	4.706	1.77033	5.28325	3.179	2.96167	
294.0839302_MZ	C8H14N3O7P	Un	1.0	None	None	None	None	Putative assignment. 5-aminoimidazole ribonucleotide (AIR), is an intermediate of purine nucleotide biosynthesis. It is also the precursor to 4-amino-2-methyl-5-hydroxymethylpyrimidine (HMP), the first product of pyrimidine biosynthesis. This reaction is mediated by the enzyme HMP-P kinase (ThiD). HMP is a precursor of thiamine phosphate (TMP), and subsequently to thiamine pyrophosphate (TPP). TPP is an essential cofactor in all living systems that plays a central role in metabolism. (PMID: 15326535). 5-Aminoimidazole ribonucleotide is a substrate for a number of proteins including: Scaffold attachment factor B2, Multifunctional protein ADE2, Pulmonary surfactant-associated protein B, Tumor necrosis factor receptor superfamily member 25, Pulmonary surfactant-associated protein C, Serine/threonine-protein kinase Chk1, Vinexin, Trifunctional purine biosynthetic protein adenosine-3, Antileukoproteinase 1 and Scaffold attachment factor B.	1-(5'-Phosphoribosyl)-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-aminoimidazole; 5'-Phosphoribosyl-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-Aminoimidazole ribonucleotide; 5-Aminoimidazole ribotide; AIR; Aminoimidazole ribotide 		None	None	None	7.959	7.11075	7.481	7.381	7.5045	8.39	6.2205	6.782	6.605	7.382	6.5115	7.713	6.821	6.52275	6.64525	8.1825	7.4625	6.203	
294.1034848_MZ	C8H14N3O7P	Un	1.0	None	None	None	None	Putative assignment. 5-aminoimidazole ribonucleotide (AIR), is an intermediate of purine nucleotide biosynthesis. It is also the precursor to 4-amino-2-methyl-5-hydroxymethylpyrimidine (HMP), the first product of pyrimidine biosynthesis. This reaction is mediated by the enzyme HMP-P kinase (ThiD). HMP is a precursor of thiamine phosphate (TMP), and subsequently to thiamine pyrophosphate (TPP). TPP is an essential cofactor in all living systems that plays a central role in metabolism. (PMID: 15326535). 5-Aminoimidazole ribonucleotide is a substrate for a number of proteins including: Scaffold attachment factor B2, Multifunctional protein ADE2, Pulmonary surfactant-associated protein B, Tumor necrosis factor receptor superfamily member 25, Pulmonary surfactant-associated protein C, Serine/threonine-protein kinase Chk1, Vinexin, Trifunctional purine biosynthetic protein adenosine-3, Antileukoproteinase 1 and Scaffold attachment factor B.	1-(5'-Phosphoribosyl)-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-aminoimidazole; 5'-Phosphoribosyl-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-Aminoimidazole ribonucleotide; 5-Aminoimidazole ribotide; AIR; Aminoimidazole ribotide 		None	None	None	3.727	5.184	4.92667	4.5245	4.18675	2.936	4.67625	4.1915	4.9495	5.306	3.76233	4.5675	3.1775	5.121	2.5075	6.8935	3.905	
294.1453305_MZ	C8H14N3O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-aminoimidazole ribonucleotide (AIR), is an intermediate of purine nucleotide biosynthesis. It is also the precursor to 4-amino-2-methyl-5-hydroxymethylpyrimidine (HMP), the first product of pyrimidine biosynthesis. This reaction is mediated by the enzyme HMP-P kinase (ThiD). HMP is a precursor of thiamine phosphate (TMP), and subsequently to thiamine pyrophosphate (TPP). TPP is an essential cofactor in all living systems that plays a central role in metabolism. (PMID: 15326535). 5-Aminoimidazole ribonucleotide is a substrate for a number of proteins including: Scaffold attachment factor B2, Multifunctional protein ADE2, Pulmonary surfactant-associated protein B, Tumor necrosis factor receptor superfamily member 25, Pulmonary surfactant-associated protein C, Serine/threonine-protein kinase Chk1, Vinexin, Trifunctional purine biosynthetic protein adenosine-3, Antileukoproteinase 1 and Scaffold attachment factor B.	1-(5'-Phosphoribosyl)-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-aminoimidazole; 5'-Phosphoribosyl-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-Aminoimidazole ribonucleotide; 5-Aminoimidazole ribotide; AIR; Aminoimidazole ribotide 		None	None	None	4.5355	4.019	4.6705	3.08	3.6015	5.9355	3.7415	3.722	4.3035	4.12833	2.5155	2.968	4.456	4.62	3.516	2.596	4.18867	
294.1502697_MZ	C8H14N3O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-aminoimidazole ribonucleotide (AIR), is an intermediate of purine nucleotide biosynthesis. It is also the precursor to 4-amino-2-methyl-5-hydroxymethylpyrimidine (HMP), the first product of pyrimidine biosynthesis. This reaction is mediated by the enzyme HMP-P kinase (ThiD). HMP is a precursor of thiamine phosphate (TMP), and subsequently to thiamine pyrophosphate (TPP). TPP is an essential cofactor in all living systems that plays a central role in metabolism. (PMID: 15326535). 5-Aminoimidazole ribonucleotide is a substrate for a number of proteins including: Scaffold attachment factor B2, Multifunctional protein ADE2, Pulmonary surfactant-associated protein B, Tumor necrosis factor receptor superfamily member 25, Pulmonary surfactant-associated protein C, Serine/threonine-protein kinase Chk1, Vinexin, Trifunctional purine biosynthetic protein adenosine-3, Antileukoproteinase 1 and Scaffold attachment factor B.	1-(5'-Phosphoribosyl)-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-aminoimidazole; 5'-Phosphoribosyl-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-Aminoimidazole ribonucleotide; 5-Aminoimidazole ribotide; AIR; Aminoimidazole ribotide 		None	None	None	3.9275	6.049	5.17767	4.95533	6.373	4.056	3.974	5.84975	6.087	4.772	3.751	6.11367	6.2385	4.162	3.68467	4.6395	7.876	4.581	
294.2173982_MZ	C8H14N3O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-aminoimidazole ribonucleotide (AIR), is an intermediate of purine nucleotide biosynthesis. It is also the precursor to 4-amino-2-methyl-5-hydroxymethylpyrimidine (HMP), the first product of pyrimidine biosynthesis. This reaction is mediated by the enzyme HMP-P kinase (ThiD). HMP is a precursor of thiamine phosphate (TMP), and subsequently to thiamine pyrophosphate (TPP). TPP is an essential cofactor in all living systems that plays a central role in metabolism. (PMID: 15326535). 5-Aminoimidazole ribonucleotide is a substrate for a number of proteins including: Scaffold attachment factor B2, Multifunctional protein ADE2, Pulmonary surfactant-associated protein B, Tumor necrosis factor receptor superfamily member 25, Pulmonary surfactant-associated protein C, Serine/threonine-protein kinase Chk1, Vinexin, Trifunctional purine biosynthetic protein adenosine-3, Antileukoproteinase 1 and Scaffold attachment factor B.	1-(5'-Phosphoribosyl)-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-aminoimidazole; 5'-Phosphoribosyl-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-Aminoimidazole ribonucleotide; 5-Aminoimidazole ribotide; AIR; Aminoimidazole ribotide 		None	None	None	0.008	0.2285	5.05867	4.425	0.2055	0.019	0.001	3.59733	2.74567	1.73333	1.102	0.663	4.137	0.004	0.3755	1.375	
295.0965371_MZ	C18H32O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE	(10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid           		None	None	None	4.0055	6.623	2.064	2.4265	5.4625	4.422	5.9825	4.963	2.8835	2.4945	3.79367	7.918	6.221	2.91833	4.7635	
295.0989646_MZ	C18H32O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE	(10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid           		None	None	None	9.17125	10.243	7.7395	9.68433	9.84225	10.842	7.37675	9.1855	9.01833	8.42	8.50275	10.254	7.27	8.71	8.30425	9.7265	8.08875	8.861	
295.1053603_MZ	C18H32O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE	(10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid           		None	None	None	5.85467	5.50633	4.09875	6.4545	6.983	6.496	5.38525	4.8815	5.24867	6.488	3.43025	3.913	3.1455	5.8875	4.0995	2.85575	4.887	4.29525	
295.1223500_MZ	C18H32O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE	(10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid           		None	None	None	4.31833	5.221	3.6545	3.64033	6.07667	4.811	5.94325	5.583	5.137	5.03675	5.93275	4.34533	4.63675	5.78675	6.6105	6.02475	5.09667	6.30425	
295.1235735_MZ	C18H32O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE	(10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid           		None	None	None	6.27933	6.81225	7.94167	6.362	8.07033	8.059	5.49925	7.53725	6.40325	7.154	5.97733	7.3175	7.11675	5.68333	7.6215	6.66375	7.05867	5.186	
295.1308424_MZ	C18H32O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE	(10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid           		None	None	None	8.489	7.32325	9.36725	9.10025	6.496	8.031	7.069	8.4525	6.966	7.574	7.665	8.627	8.015	7.815	8.6945	7.73175	9.425	7.9985	
295.1308505_MZ	C18H32O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE	(10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid           		None	None	None	2.644	5.44733	3.339	3.061	5.9425	5.58	1.85233	2.934	1.584	6.467	2.018	
295.1493594_MZ	C18H32O3	Un	1.0	None	None	None	None	Putative assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE	(10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid           		None	None	None	4.22525	4.45125	2.6795	4.6245	3.33525	5.444	7.5475	3.43175	3.70175	2.78575	3.51025	5.5325	4.83475	3.44575	3.1805	5.178	4.54275	2.3165	
295.1517823_MZ	C18H32O3	Un	1.0	None	None	None	None	Putative assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE	(10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid           		None	None	None	6.7685	6.77025	7.6035	5.588	6.67267	5.785	7.331	6.46	6.63	5.90275	6.68225	6.888	6.275	6.7285	7.123	6.26025	6.66133	6.57	
295.1648796_MZ	C18H32O3	Un	1.0	None	None	None	None	Putative assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE	(10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid           		None	None	None	5.163	5.245	5.54367	5.7185	5.27067	4.7	4.84467	5.16275	4.44733	5.19533	6.0985	5.9845	5.5115	5.12433	6.0685	3.51567	3.707	6.53475	
295.2034591_MZ	C18H32O3	Un	1.0	None	None	None	None	13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE	(10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid           		None	None	None	1.485	1.9395	3.553	0.823	4.182	3.125	2.86075	2.155	4.2795	4.5325	2.491	2.147	4.3555	3.88933	3.817	3.57333	4.94325	
295.2094057_MZ	C18H32O3	Un	1.0	None	None	None	None	13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE	(10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid           		None	None	None	4.49833	3.97467	4.92275	5.087	3.9835	4.955	4.35425	4.267	4.36767	4.058	3.97275	4.924	3.9925	4.229	4.15225	5.273	3.7005	4.125	
295.2231790_MZ	C18H32O3	Un	1.0	None	None	None	None	13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE	(10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid           		None	None	None	5.52367	5.556	5.807	5.02433	4.22467	4.612	5.09333	5.1165	4.91133	5.036	4.6345	3.944	4.667	4.02375	5.6135	3.24225	2.52633	4.41825	
295.2283996_MZ	C18H32O3	Un	1.0	None	None	None	None	13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE	(10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid           		None	None	None	6.225	5.31267	5.21	4.9805	3.51067	5.3575	3.78433	3.54	4.08967	6.52933	3.8325	2.826	4.823	5.50375	6.326	4.06033	6.682	
296.1023505_MZ	C11H15N5O3S	Un	1.0	None	None	None	None	5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	5.85375	6.58875	6.30933	4.4615	6.6225	8.167	5.248	6.3245	5.3965	5.5005	4.40067	7.244	6.02125	5.05175	4.4195	6.92025	6.76933	4.82475	
296.6166374_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	10.568	4.111	9.10275	4.9215	4.585	4.887	7.488	4.269	5.919	7.514	0.375	2.8605	8.86167	8.423	7.956	
297.0476012_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	6.7875	4.84	5.25467	6.4555	3.28767	6.722	2.85075	5.35	4.092	5.29233	4.49767	5.10075	5.717	3.3645	6.596	4.424	3.84833	5.684	
297.1062837_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	5.444	3.70675	4.18925	5.671	2.9545	5.536	3.7535	4.6675	2.7995	3.68167	3.958	4.041	2.81225	3.1485	3.47975	3.10975	2.363	3.34075	
297.1096807_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	3.883	5.4515	2.21	5.57	4.51	2.24033	4.427	3.29367	2.4795	0.434	5.22375	4.12225	4.51	2.256	6.15025	5.458	
297.1137836_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	6.35767	5.89833	4.88133	5.555	5.568	5.878	7.254	5.92067	7.2405	4.821	4.769	6.09025	5.9625	4.629	5.25525	6.755	6.132	7.551	
297.1146351_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	7.0165	7.36233	5.8285	5.74367	6.36625	7.64	6.214	6.84175	6.159	6.10075	6.4675	7.231	6.8465	6.61325	5.86325	7.325	5.83725	7.01625	
297.1397907_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	6.5445	7.843	6.552	6.44725	7.68067	7.497	6.875	7.37425	5.9675	5.4005	5.6445	6.82525	6.2365	5.75067	5.472	5.61	5.96633	5.3495	
297.1434814_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	7.101	7.0595	8.41575	7.09475	6.89575	9.035	7.147	8.31925	6.39525	6.187	6.90475	6.73475	6.67175	5.91725	7.64425	5.78375	6.03025	6.93925	
297.1438115_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	6.478	0.452	4.2825	2.882	3.29	0.235	3.602	3.7695	0.97	2.99075	1.4045	2.77	1.773	1.72967	3.035	
297.1528283_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	9.00375	8.0535	8.7145	8.0995	8.253	9.123	7.9815	9.288	7.7185	8.3515	8.22275	9.1495	7.55	8.02525	8.32025	9.679	8.16	8.45925	
297.1664835_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	9.0265	8.604	9.92675	8.64125	8.69825	8.643	10.4213	9.12175	8.5035	8.46075	8.97175	8.95975	8.353	8.92175	8.883	8.58725	8.283	8.99275	
297.1665023_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	6.0655	5.9685	7.55	5.53075	6.7695	6.708	7.32575	6.4315	5.904	6.04533	6.313	6.0265	5.126	6.54875	6.272	5.93225	6.2145	6.336	
297.1665524_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	7.30225	6.8565	8.19775	7.24175	6.61025	6.956	7.92	7.0695	6.97575	6.6325	7.2585	6.9045	5.73	7.074	7.67925	7.15575	7.202	7.194	
297.2177246_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	1.6785	2.617	7.66075	1.896	2.73675	5.322	3.65575	3.84225	3.46633	3.263	3.1455	2.83175	0.364	3.058	3.732	3.79625	5.07725	2.65525	
297.2180716_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	5.0285	4.72525	8.01325	5.51825	4.95975	6.687	4.40425	6.13625	5.111	6.13775	5.6795	5.833	4.57525	6.0105	5.16775	6.60925	6.97	5.23225	
297.2188243_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	0.465	1.362	4.277	0.0573333	0.583	0.139	0.363333	1.5625	0.891667	1.359	0.763	1.2995	0.378	0.56425	0.639	1.04767	1.473	0.644	
297.2418785_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	4.99933	6.0275	3.727	3.73525	6.26425	3.68	5.27275	3.94625	4.65175	4.532	5.43575	5.6925	4.58325	5.60275	4.785	5.55275	5.58825	5.5055	
297.2427231_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	5.85667	7.27425	5.21233	6.39075	6.0905	6.16	7.89925	6.88725	7.187	6.30925	7.43525	8.79525	5.141	8.00575	7.394	7.75675	5.719	6.86825	
297.6157160_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	4.5485	4.623	4.25625	4.56825	4.2155	4.994	3.4925	3.43625	3.72125	4.4645	3.57475	4.4605	4.37375	3.62	3.85375	4.96975	4.53925	3.62075	
297.6158414_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	4.5895	4.58375	4.0305	4.74275	4.228	5.02	3.58375	3.4565	3.54725	4.16625	3.45675	4.49375	4.26625	3.677	3.89425	4.78975	4.59175	3.42475	
297.6162651_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	4.6235	4.139	4.19425	4.391	3.903	4.781	3.51225	3.5495	3.74825	4.3495	3.68125	4.5345	4.077	3.65775	3.7545	4.917	4.20725	3.54225	
297.6164584_MZ	C11H15N5O3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052).	1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine 		None	None	None	3.73075	4.6165	4.266	4.91025	4.35	5.313	3.59675	3.565	3.86075	4.20175	3.60675	4.42475	4.27275	3.60475	3.61075	4.7985	4.356	3.5825	
298.1179742_MZ	C8H15NO9S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate	2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate             		None	None	None	6.92	7.09375	5.4545	6.42875	7.48625	5.735	6.42425	5.70025	6.48675	6.468	6.20825	7.353	6.502	6.6015	6.278	5.68775	5.761	6.44675	
298.1739467_MZ	C8H15NO9S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate	2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate             		None	None	None	4.743	2.3275	6.643	4.1205	1.643	4.80067	4.152	3.574	3.72133	5.198	2.59267	3.1375	3.882	2.594	2.064	3.9745	4.23233	
299.1157911_MZ	C8H15NO9S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate	2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate             		None	None	None	9.45375	9.35525	9.02825	9.52475	9.12325	9.926	9.146	8.75625	8.856	9.08975	8.9035	9.164	9.095	8.84725	8.9285	9.4535	9.23275	8.975	
299.1252152_MZ	C8H15NO9S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate	2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate             		None	None	None	5.968	6.43667	5.46625	4.4395	6.9085	6.04	5.99767	6.091	5.37825	6.585	5.40633	6.5	6.16325	4.25225	5.9985	7.184	7.40633	4.96925	
299.1336843_MZ	C8H15NO9S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate	2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate             		None	None	None	7.46375	7.60875	7.5855	7.96625	7.401	7.619	7.46525	7.89025	6.5155	7.159	7.6415	8.03425	6.686	7.2195	6.94675	7.862	7.113	7.241	
299.1508456_MZ	C8H15NO9S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate	2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate             		None	None	None	4.2165	5.079	4.1035	3.6545	2.326	6.0305	5.31433	4.4195	4.33	5.902	2.548	2.3165	4.385	6.3905	2.528	5.996	
299.1791649_MZ	C8H15NO9S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate	2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate             		None	None	None	5.56267	5.34633	6.42675	5.552	5.392	3.992	7.0065	6.25225	6.171	5.27825	6.28	5.66175	5.0705	6.41175	6.068	5.4295	5.516	6.39675	
299.1815211_MZ	C8H15NO9S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate	2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate             		None	None	None	5.29975	5.636	6.24825	5.76775	6.037	5.599	6.82625	6.39025	6.25	5.1095	6.22425	6.11325	5.42067	6.4145	5.68675	5.8365	6.51167	6.7515	
299.2350633_MZ	C8H15NO9S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate	2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate             		None	None	None	8.238	7.53575	9.93875	6.68175	7.86675	9.585	7.152	8.21175	8.4625	7.30975	8.2205	7.75725	7.785	7.30975	6.8325	8.639	7.686	7.41925	
299.2591962_MZ	C8H15NO9S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate	2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate             		None	None	None	4.908	4.45875	5.311	2.5925	4.5655	2.6335	4.063	3.79067	3.60267	3.81833	5.659	4.15933	2.3985	3.901	4.808	4.86067	4.841	
299.2593656_MZ	C8H15NO9S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate	2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate             		None	None	None	6.799	9.0315	6.11775	7.32025	9.02325	7.345	8.40925	7.75325	8.441	7.612	8.84825	9.91625	7.54375	9.31525	8.29225	9.668	7.84325	7.9275	
300.0874857_MZ	C8H15NO9S	Un	1.0	None	None	None	None	Putative assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate	2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate             		None	None	None	4.222	1.931	4.112	2.5925	4.9605	5.375	2.029	2.9405	4.712	5.184	4.7905	2.117	2.443	
300.1402047_MZ	C8H15NO9S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate	2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate             		None	None	None	7.05625	7.58833	7.68125	5.11625	8.662	8.576	7.2545	8.37325	7.7505	7.477	6.65025	7.7335	8.51975	5.509	6.21025	8.27525	7.216	6.29775	
300.1434168_MZ	C8H15NO9S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate	2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate             		None	None	None	5.4715	6.202	5.16875	4.444	5.65633	5.274	3.86067	6.44825	7.62567	4.742	3.13633	6.13667	5.50325	3.34467	3.7555	6.16375	6.52633	3.9385	
300.1841924_MZ	C8H15NO9S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate	2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate             		None	None	None	8.0675	7.51625	7.84225	6.62325	8.44725	6.952	8.18	7.50475	7.759	7.14275	7.92975	8.6715	7.81175	7.968	7.70975	7.923	7.712	8.056	
300.1868223_MZ	C8H15NO9S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate	2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate             		None	None	None	0.102	1.271	0.646	1.7165	4.2495	2.1955	2.3165	1.451	3.4175	1.6265	1.593	2.32	3.246	0.972	4.6475	
301.0720764_MZ	C11H14N4O5	Un	1.0	None	None	None	None	Modified nucleotide found at position 37 in tRNA 3' to the anticodon of eukaryotic tRNA. Shown that sequences are forced to adopt a hairpin conformation if one of the central 6 nt is replaced by the corresponding methylated nucleotide, such as 1-methylguanosine. In Vivo synthesis: Inosine-37 in tRNA is synthesised by a hydrolytic deamination-type reaction, catalysed by distinct tRNA:adenosine deaminases.	1-Methyl-inosine; 1-Methylinosine; N1-Methylinosine                		None	None	None	5.3785	7.7305	5.057	2.848	6.14533	6.43	5.434	4.2475	3.246	5.8345	5.04925	3.757	6.528	3.598	
301.0782692_MZ	C11H14N4O5	Un	1.0	None	None	None	None	Modified nucleotide found at position 37 in tRNA 3' to the anticodon of eukaryotic tRNA. Shown that sequences are forced to adopt a hairpin conformation if one of the central 6 nt is replaced by the corresponding methylated nucleotide, such as 1-methylguanosine. In Vivo synthesis: Inosine-37 in tRNA is synthesised by a hydrolytic deamination-type reaction, catalysed by distinct tRNA:adenosine deaminases.	1-Methyl-inosine; 1-Methylinosine; N1-Methylinosine                		None	None	None	4.95675	4.1925	5.15875	4.83425	4.2765	5.486	5.756	5.268	5.12875	4.14625	5.214	4.56075	3.6075	4.611	4.88825	4.90425	4.44325	4.68375	
301.1231779_MZ	C11H14N4O5	Un	1.0	None	None	None	None	Modified nucleotide found at position 37 in tRNA 3' to the anticodon of eukaryotic tRNA. Shown that sequences are forced to adopt a hairpin conformation if one of the central 6 nt is replaced by the corresponding methylated nucleotide, such as 1-methylguanosine. In Vivo synthesis: Inosine-37 in tRNA is synthesised by a hydrolytic deamination-type reaction, catalysed by distinct tRNA:adenosine deaminases.	1-Methyl-inosine; 1-Methylinosine; N1-Methylinosine                		None	None	None	4.046	4.941	5.08325	4.364	4.91833	6.227	6.9845	4.98475	5.08767	5.6215	5.1475	4.6435	4.17533	4.889	5.45967	4.649	4.06733	4.5545	
301.1265757_MZ	C11H14N4O5	Un	1.0	None	None	None	None	Putative assignment. Modified nucleotide found at position 37 in tRNA 3' to the anticodon of eukaryotic tRNA. Shown that sequences are forced to adopt a hairpin conformation if one of the central 6 nt is replaced by the corresponding methylated nucleotide, such as 1-methylguanosine. In Vivo synthesis: Inosine-37 in tRNA is synthesised by a hydrolytic deamination-type reaction, catalysed by distinct tRNA:adenosine deaminases.	1-Methyl-inosine; 1-Methylinosine; N1-Methylinosine                		None	None	None	5.14867	4.54333	5.72333	4.85533	4.52275	6.597	4.434	5.079	5.93967	5.519	5.399	4.924	4.943	4.90925	4.5095	4.5075	5.069	4.1185	
301.1548690_MZ	C19H26O3	Un	1.0	None	None	None	None	Putative assignment. 2-Hydroxyestradiol-3-methyl ether or 2-Methoxyestradiol or 19-Hydroxyandrost-4-ene-3,17-dione or 7a-Hydroxyandrost-4-ene-3,17-dione or 11b-Hydroxyandrost-4-ene-3,17-dione or 16a-Hydroxyandrost-4-ene-3,17-dione or 4-methoxy-17beta-estradiol	2-Methoxyestradiol                 		None	None	None	5.53075	5.148	5.26925	4.843	5.47575	3.874	4.799	4.6085	4.93325	4.879	5.038	5.129	4.8835	5.37725	4.96533	5.87925	5.56825	5.0375	
301.1646761_MZ	C19H26O3	Un	1.0	None	None	None	None	2-Hydroxyestradiol-3-methyl ether or 2-Methoxyestradiol or 19-Hydroxyandrost-4-ene-3,17-dione or 7a-Hydroxyandrost-4-ene-3,17-dione or 11b-Hydroxyandrost-4-ene-3,17-dione or 16a-Hydroxyandrost-4-ene-3,17-dione or 4-methoxy-17beta-estradiol	2-Methoxyestradiol                 		None	None	None	5.2935	5.011	4.191	4.1005	4.20333	10.479	6.6495	5.45625	3.082	5.4395	12.2845	4.1735	10.2475	8.9805	12.342	8.3395	4.34467	
301.2010158_MZ	C19H26O3	Un	1.0	None	None	None	None	2-Hydroxyestradiol-3-methyl ether or 2-Methoxyestradiol or 19-Hydroxyandrost-4-ene-3,17-dione or 7a-Hydroxyandrost-4-ene-3,17-dione or 11b-Hydroxyandrost-4-ene-3,17-dione or 16a-Hydroxyandrost-4-ene-3,17-dione or 4-methoxy-17beta-estradiol	2-Methoxyestradiol                 		None	None	None	4.803	4.37967	2.759	5.042	4.7295	2.948	1.6445	5.072	6.341	5.2025	
301.2023537_MZ	C20H30O2	Un	1.0	None	None	None	None	Eicosapentaenoic acid or Retinyl ester	All-trans-Retinyl ester                 		None	None	None	2.9745	2.395	2.561	4.741	4.026	5.2385	3.701	4.251	5.747	2.217	1.994	4.494	3.56833	3.634	2.4875	
301.2024211_MZ	C20H30O2	Un	1.0	None	None	None	None	Eicosapentaenoic acid or Retinyl ester	All-trans-Retinyl ester                 		None	None	None	6.6975	7.8665	6.3495	5.737	4.05233	7.496	7.8805	5.46667	4.6005	8.1885	4.979	3.56967	4.15633	8.515	2.221	7.759	
301.2120829_MZ	C20H30O2	Un	1.0	None	None	None	None	Eicosapentaenoic acid or Retinyl ester	All-trans-Retinyl ester                 		None	None	None	5.3605	5.43267	7.351	5.584	5.14233	3.245	6.80133	5.491	5.77633	5.699	5.33333	3.911	3.54567	4.29675	5.277	5.262	3.986	4.778	
302.1713903_MZ	C11H16N2O8_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylaspartylglutamate (NAAG) is a neuropeptide found in millimolar concentrations in brain that is localized to subpopulations of glutamatergic, cholinergic, GABAergic, and noradrenergic neuronal systems. NAAG is released upon depolarization by a Ca(2+)-dependent process and is an agonist at mGluR3 receptors and an antagonist at NMDA receptors. NAAG is catabolized to N-acetylaspartate and glutamate primarily by glutamate carboxypeptidase II, which is expressed on the extracellular surface of astrocytes. The levels of NAAG and the activity of carboxypeptidase II are altered in a regionally specific fashion in several neuropsychiatric disorders. (PMID 9361299). N-Acetylaspartylglutamic acid (NAAG) is a purported precursor of N-Acetylaspartic acid (NAA) and is present at about one-tenth of the concentration of NAA in the brain. NAAG has been reported to activate N-methyl- D-aspartic acid (NMDA) receptors in neurons. Previous immunohistochemical studies in the vertebrate central nervous system (CNS) have suggested that NAAG is exclusively localized to neurons. Recent evidence, however, indicates that NAAG might also be localized to nonneuronal cells within the CNS. Only traces of NAA and NAAG are detectable in other tissues. Some compounds can change levels of NAA and NAAG in the brain. For example, methylphenidante increases the levels of NAA and NAAG in the cerebral cortex; amphetamine also increases NAA concentration in a mature brain by 26%, raising the possibility that other neurochemical systems might be involved in the clinical effects of stimulants. (PMID: 10603234).	a-Spaglumic acid; Acetyl-a-L-aspartylglutamic acid; Acetyl-alpha-L-aspartylglutamic acid; alpha-Spaglumic acid; Isospaglumic acid; N-(N-Acetylaspartyl)glutamic acid; N-Acetyl-a-aspartylglutamic acid; N-Acetyl-a-L-aspartyl-L-glutamic acid; N-Acetyl-alpha-aspartylglutamic acid; N-Acetyl-alpha-L-aspartyl-L-glutamic acid; N-Acetyl-L-aspartyl-L-glutamic acid; NAAG  		None	None	None	4.085	2.2515	4.92225	4.3415	0.709	2.11	2.349	2.123	4.482	4.0585	2.362	4.65775	2.90567	4.24833	3.0715	4.51267	4.627	
302.1966948_MZ	C11H16N2O8_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylaspartylglutamate (NAAG) is a neuropeptide found in millimolar concentrations in brain that is localized to subpopulations of glutamatergic, cholinergic, GABAergic, and noradrenergic neuronal systems. NAAG is released upon depolarization by a Ca(2+)-dependent process and is an agonist at mGluR3 receptors and an antagonist at NMDA receptors. NAAG is catabolized to N-acetylaspartate and glutamate primarily by glutamate carboxypeptidase II, which is expressed on the extracellular surface of astrocytes. The levels of NAAG and the activity of carboxypeptidase II are altered in a regionally specific fashion in several neuropsychiatric disorders. (PMID 9361299). N-Acetylaspartylglutamic acid (NAAG) is a purported precursor of N-Acetylaspartic acid (NAA) and is present at about one-tenth of the concentration of NAA in the brain. NAAG has been reported to activate N-methyl- D-aspartic acid (NMDA) receptors in neurons. Previous immunohistochemical studies in the vertebrate central nervous system (CNS) have suggested that NAAG is exclusively localized to neurons. Recent evidence, however, indicates that NAAG might also be localized to nonneuronal cells within the CNS. Only traces of NAA and NAAG are detectable in other tissues. Some compounds can change levels of NAA and NAAG in the brain. For example, methylphenidante increases the levels of NAA and NAAG in the cerebral cortex; amphetamine also increases NAA concentration in a mature brain by 26%, raising the possibility that other neurochemical systems might be involved in the clinical effects of stimulants. (PMID: 10603234).	a-Spaglumic acid; Acetyl-a-L-aspartylglutamic acid; Acetyl-alpha-L-aspartylglutamic acid; alpha-Spaglumic acid; Isospaglumic acid; N-(N-Acetylaspartyl)glutamic acid; N-Acetyl-a-aspartylglutamic acid; N-Acetyl-a-L-aspartyl-L-glutamic acid; N-Acetyl-alpha-aspartylglutamic acid; N-Acetyl-alpha-L-aspartyl-L-glutamic acid; N-Acetyl-L-aspartyl-L-glutamic acid; NAAG  		None	None	None	4.302	5.46	5.91967	5.736	4.46867	4.074	5.6835	4.17475	5.9325	5.33633	7.09975	5.45	4.93967	6.02	4.89933	5.289	4.11	7.26825	
302.2038989_MZ	C11H16N2O8_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylaspartylglutamate (NAAG) is a neuropeptide found in millimolar concentrations in brain that is localized to subpopulations of glutamatergic, cholinergic, GABAergic, and noradrenergic neuronal systems. NAAG is released upon depolarization by a Ca(2+)-dependent process and is an agonist at mGluR3 receptors and an antagonist at NMDA receptors. NAAG is catabolized to N-acetylaspartate and glutamate primarily by glutamate carboxypeptidase II, which is expressed on the extracellular surface of astrocytes. The levels of NAAG and the activity of carboxypeptidase II are altered in a regionally specific fashion in several neuropsychiatric disorders. (PMID 9361299). N-Acetylaspartylglutamic acid (NAAG) is a purported precursor of N-Acetylaspartic acid (NAA) and is present at about one-tenth of the concentration of NAA in the brain. NAAG has been reported to activate N-methyl- D-aspartic acid (NMDA) receptors in neurons. Previous immunohistochemical studies in the vertebrate central nervous system (CNS) have suggested that NAAG is exclusively localized to neurons. Recent evidence, however, indicates that NAAG might also be localized to nonneuronal cells within the CNS. Only traces of NAA and NAAG are detectable in other tissues. Some compounds can change levels of NAA and NAAG in the brain. For example, methylphenidante increases the levels of NAA and NAAG in the cerebral cortex; amphetamine also increases NAA concentration in a mature brain by 26%, raising the possibility that other neurochemical systems might be involved in the clinical effects of stimulants. (PMID: 10603234).	a-Spaglumic acid; Acetyl-a-L-aspartylglutamic acid; Acetyl-alpha-L-aspartylglutamic acid; alpha-Spaglumic acid; Isospaglumic acid; N-(N-Acetylaspartyl)glutamic acid; N-Acetyl-a-aspartylglutamic acid; N-Acetyl-a-L-aspartyl-L-glutamic acid; N-Acetyl-alpha-aspartylglutamic acid; N-Acetyl-alpha-L-aspartyl-L-glutamic acid; N-Acetyl-L-aspartyl-L-glutamic acid; NAAG  		None	None	None	2.689	1.114	3.0485	3.7	1.72433	5.0865	2.04533	3.76433	2.4575	3.80233	2.493	1.212	4.147	3.022	2.741	4.96867	
302.2063271_MZ	C11H16N2O8_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylaspartylglutamate (NAAG) is a neuropeptide found in millimolar concentrations in brain that is localized to subpopulations of glutamatergic, cholinergic, GABAergic, and noradrenergic neuronal systems. NAAG is released upon depolarization by a Ca(2+)-dependent process and is an agonist at mGluR3 receptors and an antagonist at NMDA receptors. NAAG is catabolized to N-acetylaspartate and glutamate primarily by glutamate carboxypeptidase II, which is expressed on the extracellular surface of astrocytes. The levels of NAAG and the activity of carboxypeptidase II are altered in a regionally specific fashion in several neuropsychiatric disorders. (PMID 9361299). N-Acetylaspartylglutamic acid (NAAG) is a purported precursor of N-Acetylaspartic acid (NAA) and is present at about one-tenth of the concentration of NAA in the brain. NAAG has been reported to activate N-methyl- D-aspartic acid (NMDA) receptors in neurons. Previous immunohistochemical studies in the vertebrate central nervous system (CNS) have suggested that NAAG is exclusively localized to neurons. Recent evidence, however, indicates that NAAG might also be localized to nonneuronal cells within the CNS. Only traces of NAA and NAAG are detectable in other tissues. Some compounds can change levels of NAA and NAAG in the brain. For example, methylphenidante increases the levels of NAA and NAAG in the cerebral cortex; amphetamine also increases NAA concentration in a mature brain by 26%, raising the possibility that other neurochemical systems might be involved in the clinical effects of stimulants. (PMID: 10603234).	a-Spaglumic acid; Acetyl-a-L-aspartylglutamic acid; Acetyl-alpha-L-aspartylglutamic acid; alpha-Spaglumic acid; Isospaglumic acid; N-(N-Acetylaspartyl)glutamic acid; N-Acetyl-a-aspartylglutamic acid; N-Acetyl-a-L-aspartyl-L-glutamic acid; N-Acetyl-alpha-aspartylglutamic acid; N-Acetyl-alpha-L-aspartyl-L-glutamic acid; N-Acetyl-L-aspartyl-L-glutamic acid; NAAG  		None	None	None	1.175	1.733	5.21675	1.631	1.08767	2.713	2.10667	2.97467	2.16567	4.413	3.60267	1.044	1.274	2.622	2.985	3.292	2.99367	4.79	
302.2314279_MZ	C11H16N2O8_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Acetylaspartylglutamate (NAAG) is a neuropeptide found in millimolar concentrations in brain that is localized to subpopulations of glutamatergic, cholinergic, GABAergic, and noradrenergic neuronal systems. NAAG is released upon depolarization by a Ca(2+)-dependent process and is an agonist at mGluR3 receptors and an antagonist at NMDA receptors. NAAG is catabolized to N-acetylaspartate and glutamate primarily by glutamate carboxypeptidase II, which is expressed on the extracellular surface of astrocytes. The levels of NAAG and the activity of carboxypeptidase II are altered in a regionally specific fashion in several neuropsychiatric disorders. (PMID 9361299). N-Acetylaspartylglutamic acid (NAAG) is a purported precursor of N-Acetylaspartic acid (NAA) and is present at about one-tenth of the concentration of NAA in the brain. NAAG has been reported to activate N-methyl- D-aspartic acid (NMDA) receptors in neurons. Previous immunohistochemical studies in the vertebrate central nervous system (CNS) have suggested that NAAG is exclusively localized to neurons. Recent evidence, however, indicates that NAAG might also be localized to nonneuronal cells within the CNS. Only traces of NAA and NAAG are detectable in other tissues. Some compounds can change levels of NAA and NAAG in the brain. For example, methylphenidante increases the levels of NAA and NAAG in the cerebral cortex; amphetamine also increases NAA concentration in a mature brain by 26%, raising the possibility that other neurochemical systems might be involved in the clinical effects of stimulants. (PMID: 10603234).	a-Spaglumic acid; Acetyl-a-L-aspartylglutamic acid; Acetyl-alpha-L-aspartylglutamic acid; alpha-Spaglumic acid; Isospaglumic acid; N-(N-Acetylaspartyl)glutamic acid; N-Acetyl-a-aspartylglutamic acid; N-Acetyl-a-L-aspartyl-L-glutamic acid; N-Acetyl-alpha-aspartylglutamic acid; N-Acetyl-alpha-L-aspartyl-L-glutamic acid; N-Acetyl-L-aspartyl-L-glutamic acid; NAAG  		None	None	None	3.2265	2.93933	2.36075	4.924	1.2695	2.614	3.5065	2.84867	2.59533	3.655	3.36967	3.265	2.72033	0.4795	3.39275	
303.0408703_MZ	C11H16N2O8	Un	1.0	None	None	None	None	Putative assignment. N-Acetylaspartylglutamate (NAAG) is a neuropeptide found in millimolar concentrations in brain that is localized to subpopulations of glutamatergic, cholinergic, GABAergic, and noradrenergic neuronal systems. NAAG is released upon depolarization by a Ca(2+)-dependent process and is an agonist at mGluR3 receptors and an antagonist at NMDA receptors. NAAG is catabolized to N-acetylaspartate and glutamate primarily by glutamate carboxypeptidase II, which is expressed on the extracellular surface of astrocytes. The levels of NAAG and the activity of carboxypeptidase II are altered in a regionally specific fashion in several neuropsychiatric disorders. (PMID 9361299). N-Acetylaspartylglutamic acid (NAAG) is a purported precursor of N-Acetylaspartic acid (NAA) and is present at about one-tenth of the concentration of NAA in the brain. NAAG has been reported to activate N-methyl- D-aspartic acid (NMDA) receptors in neurons. Previous immunohistochemical studies in the vertebrate central nervous system (CNS) have suggested that NAAG is exclusively localized to neurons. Recent evidence, however, indicates that NAAG might also be localized to nonneuronal cells within the CNS. Only traces of NAA and NAAG are detectable in other tissues. Some compounds can change levels of NAA and NAAG in the brain. For example, methylphenidante increases the levels of NAA and NAAG in the cerebral cortex; amphetamine also increases NAA concentration in a mature brain by 26%, raising the possibility that other neurochemical systems might be involved in the clinical effects of stimulants. (PMID: 10603234).	a-Spaglumic acid; Acetyl-a-L-aspartylglutamic acid; Acetyl-alpha-L-aspartylglutamic acid; alpha-Spaglumic acid; Isospaglumic acid; N-(N-Acetylaspartyl)glutamic acid; N-Acetyl-a-aspartylglutamic acid; N-Acetyl-a-L-aspartyl-L-glutamic acid; N-Acetyl-alpha-aspartylglutamic acid; N-Acetyl-alpha-L-aspartyl-L-glutamic acid; N-Acetyl-L-aspartyl-L-glutamic acid; NAAG  		None	None	None	9.4095	3.1355	4.276	2.607	3.34467	3.729	0.527	3.7785	1.697	3.4395	3.305	3.1655	3.0285	2.37875	3.4045	2.09	2.801	1.715	
303.1130696_MZ	C11H16N2O8	Un	1.0	None	None	None	None	N-Acetylaspartylglutamate (NAAG) is a neuropeptide found in millimolar concentrations in brain that is localized to subpopulations of glutamatergic, cholinergic, GABAergic, and noradrenergic neuronal systems. NAAG is released upon depolarization by a Ca(2+)-dependent process and is an agonist at mGluR3 receptors and an antagonist at NMDA receptors. NAAG is catabolized to N-acetylaspartate and glutamate primarily by glutamate carboxypeptidase II, which is expressed on the extracellular surface of astrocytes. The levels of NAAG and the activity of carboxypeptidase II are altered in a regionally specific fashion in several neuropsychiatric disorders. (PMID 9361299). N-Acetylaspartylglutamic acid (NAAG) is a purported precursor of N-Acetylaspartic acid (NAA) and is present at about one-tenth of the concentration of NAA in the brain. NAAG has been reported to activate N-methyl- D-aspartic acid (NMDA) receptors in neurons. Previous immunohistochemical studies in the vertebrate central nervous system (CNS) have suggested that NAAG is exclusively localized to neurons. Recent evidence, however, indicates that NAAG might also be localized to nonneuronal cells within the CNS. Only traces of NAA and NAAG are detectable in other tissues. Some compounds can change levels of NAA and NAAG in the brain. For example, methylphenidante increases the levels of NAA and NAAG in the cerebral cortex; amphetamine also increases NAA concentration in a mature brain by 26%, raising the possibility that other neurochemical systems might be involved in the clinical effects of stimulants. (PMID: 10603234).	a-Spaglumic acid; Acetyl-a-L-aspartylglutamic acid; Acetyl-alpha-L-aspartylglutamic acid; alpha-Spaglumic acid; Isospaglumic acid; N-(N-Acetylaspartyl)glutamic acid; N-Acetyl-a-aspartylglutamic acid; N-Acetyl-a-L-aspartyl-L-glutamic acid; N-Acetyl-alpha-aspartylglutamic acid; N-Acetyl-alpha-L-aspartyl-L-glutamic acid; N-Acetyl-L-aspartyl-L-glutamic acid; NAAG  		None	None	None	6.93933	5.8845	6.44833	7.45767	7.20325	7.451	5.03425	6.9675	6.19775	7.5445	6.3195	6.6565	8.05225	5.4195	5.53975	6.69675	6.73867	6.3965	
303.1263630_MZ	C11H16N2O8	Un	1.0	None	None	None	None	Putative assignment. N-Acetylaspartylglutamate (NAAG) is a neuropeptide found in millimolar concentrations in brain that is localized to subpopulations of glutamatergic, cholinergic, GABAergic, and noradrenergic neuronal systems. NAAG is released upon depolarization by a Ca(2+)-dependent process and is an agonist at mGluR3 receptors and an antagonist at NMDA receptors. NAAG is catabolized to N-acetylaspartate and glutamate primarily by glutamate carboxypeptidase II, which is expressed on the extracellular surface of astrocytes. The levels of NAAG and the activity of carboxypeptidase II are altered in a regionally specific fashion in several neuropsychiatric disorders. (PMID 9361299). N-Acetylaspartylglutamic acid (NAAG) is a purported precursor of N-Acetylaspartic acid (NAA) and is present at about one-tenth of the concentration of NAA in the brain. NAAG has been reported to activate N-methyl- D-aspartic acid (NMDA) receptors in neurons. Previous immunohistochemical studies in the vertebrate central nervous system (CNS) have suggested that NAAG is exclusively localized to neurons. Recent evidence, however, indicates that NAAG might also be localized to nonneuronal cells within the CNS. Only traces of NAA and NAAG are detectable in other tissues. Some compounds can change levels of NAA and NAAG in the brain. For example, methylphenidante increases the levels of NAA and NAAG in the cerebral cortex; amphetamine also increases NAA concentration in a mature brain by 26%, raising the possibility that other neurochemical systems might be involved in the clinical effects of stimulants. (PMID: 10603234).	a-Spaglumic acid; Acetyl-a-L-aspartylglutamic acid; Acetyl-alpha-L-aspartylglutamic acid; alpha-Spaglumic acid; Isospaglumic acid; N-(N-Acetylaspartyl)glutamic acid; N-Acetyl-a-aspartylglutamic acid; N-Acetyl-a-L-aspartyl-L-glutamic acid; N-Acetyl-alpha-aspartylglutamic acid; N-Acetyl-alpha-L-aspartyl-L-glutamic acid; N-Acetyl-L-aspartyl-L-glutamic acid; NAAG  		None	None	None	7.61025	6.06325	8.46775	7.49225	6.54275	5.872	9.3795	8.8535	6.924	7.07625	5.6315	6.96225	7.04475	7.12525	8.49825	7.3125	7.85667	8.90825	
303.1711381_MZ	C20H32O2	Un	1.0	None	None	None	None	Putative assignment. Arachidonic acid or Cis-8,11,14,17-Eicosatetraenoic acid or Mesterolone	(all-Z)-5; 8; 11; 14-Eicosatetraenoate; (all-Z)-5; 8; 11; 14-Eicosatetraenoic acid; 5; 8; 11; 14-All-cis-Eicosatetraenoate; 5; 8; 11; 14-All-cis-Eicosatetraenoic acid; 5; 8; 11; 14-Eicosatetraenoate; 5; 8; 11; 14-Eicosatetraenoic acid; 5-cis; 8-cis; 11-cis; 14-cis-Eicosatetraenoate; 5-cis; 8-cis; 11-cis; 14-cis-Eicosatetraenoic acid; 5Z; 8Z; 11Z; 14Z-Eicosatetraenoate; 5Z; 8Z; 11Z; 14Z-Eicosatetraenoic acid; All-cis-5; 8; 11; 14-Eicosatetraenoate; All-cis-5; 8; 11; 14-Eicosatetraenoic acid; Arachidonic acid; cis-D5; 8; 11; 14-Eicosatetraenoate; cis-D5; 8; 11; 14-Eicosatetraenoic acid; Immunocytophyte		None	None	None	11.6602	12.5813	11.3795	11.9318	12.6267	11.355	11.7265	11.1115	11.8767	11.9113	11.2105	12.3885	12.0365	12.1135	11.249	12.7858	12.4093	11.5498	
303.1715454_MZ	C20H32O2	Un	1.0	None	None	None	None	Putative assignment. Arachidonic acid or Cis-8,11,14,17-Eicosatetraenoic acid or Mesterolone	(all-Z)-5; 8; 11; 14-Eicosatetraenoate; (all-Z)-5; 8; 11; 14-Eicosatetraenoic acid; 5; 8; 11; 14-All-cis-Eicosatetraenoate; 5; 8; 11; 14-All-cis-Eicosatetraenoic acid; 5; 8; 11; 14-Eicosatetraenoate; 5; 8; 11; 14-Eicosatetraenoic acid; 5-cis; 8-cis; 11-cis; 14-cis-Eicosatetraenoate; 5-cis; 8-cis; 11-cis; 14-cis-Eicosatetraenoic acid; 5Z; 8Z; 11Z; 14Z-Eicosatetraenoate; 5Z; 8Z; 11Z; 14Z-Eicosatetraenoic acid; All-cis-5; 8; 11; 14-Eicosatetraenoate; All-cis-5; 8; 11; 14-Eicosatetraenoic acid; Arachidonic acid; cis-D5; 8; 11; 14-Eicosatetraenoate; cis-D5; 8; 11; 14-Eicosatetraenoic acid; Immunocytophyte		None	None	None	9.4305	9.911	8.8185	9.18725	9.90725	9.157	9.18525	8.61375	9.2265	9.5295	8.95475	9.8545	9.7085	9.41525	9.137	9.38925	9.3745	9.049	
303.2152071_MZ	C20H32O2	Un	1.0	None	None	None	None	Arachidonic acid or Cis-8,11,14,17-Eicosatetraenoic acid or Mesterolone	(all-Z)-5; 8; 11; 14-Eicosatetraenoate; (all-Z)-5; 8; 11; 14-Eicosatetraenoic acid; 5; 8; 11; 14-All-cis-Eicosatetraenoate; 5; 8; 11; 14-All-cis-Eicosatetraenoic acid; 5; 8; 11; 14-Eicosatetraenoate; 5; 8; 11; 14-Eicosatetraenoic acid; 5-cis; 8-cis; 11-cis; 14-cis-Eicosatetraenoate; 5-cis; 8-cis; 11-cis; 14-cis-Eicosatetraenoic acid; 5Z; 8Z; 11Z; 14Z-Eicosatetraenoate; 5Z; 8Z; 11Z; 14Z-Eicosatetraenoic acid; All-cis-5; 8; 11; 14-Eicosatetraenoate; All-cis-5; 8; 11; 14-Eicosatetraenoic acid; Arachidonic acid; cis-D5; 8; 11; 14-Eicosatetraenoate; cis-D5; 8; 11; 14-Eicosatetraenoic acid; Immunocytophyte		None	None	None	2.6915	5.048	3.811	1.1595	6.473	3.6865	1.813	1.744	5.747	1.521	3.611	6.1455	6.129	
303.2328825_MZ	C20H32O2	Un	1.0	None	None	None	None	Arachidonic acid or Cis-8,11,14,17-Eicosatetraenoic acid or Mesterolone	(all-Z)-5; 8; 11; 14-Eicosatetraenoate; (all-Z)-5; 8; 11; 14-Eicosatetraenoic acid; 5; 8; 11; 14-All-cis-Eicosatetraenoate; 5; 8; 11; 14-All-cis-Eicosatetraenoic acid; 5; 8; 11; 14-Eicosatetraenoate; 5; 8; 11; 14-Eicosatetraenoic acid; 5-cis; 8-cis; 11-cis; 14-cis-Eicosatetraenoate; 5-cis; 8-cis; 11-cis; 14-cis-Eicosatetraenoic acid; 5Z; 8Z; 11Z; 14Z-Eicosatetraenoate; 5Z; 8Z; 11Z; 14Z-Eicosatetraenoic acid; All-cis-5; 8; 11; 14-Eicosatetraenoate; All-cis-5; 8; 11; 14-Eicosatetraenoic acid; Arachidonic acid; cis-D5; 8; 11; 14-Eicosatetraenoate; cis-D5; 8; 11; 14-Eicosatetraenoic acid; Immunocytophyte		None	None	None	6.884	8.65175	8.493	8.52225	7.99675	7.106	6.49275	7.03925	7.48425	6.62325	7.16575	9.234	5.766	7.504	5.8525	9.21625	8.8495	6.57725	
304.1469275_MZ	C15H10O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Luteolin or Kaempferol	2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-benzopyrone-4-one; 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-chromen-4-one; 5; 7; 3'; 4'-Tetrahydroxyflavone; Digitoflavone; Flacitran; Luteolin; Luteolol              		None	None	None	2.767	3.5145	3.191	3.35	4.16033	2.309	3.872	3.47833	3.8435	3.66767	2.12433	3.94925	3.7145	4.941	1.415	2.5215	5.811	
304.1515001_MZ	C15H10O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Luteolin or Kaempferol	2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-benzopyrone-4-one; 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-chromen-4-one; 5; 7; 3'; 4'-Tetrahydroxyflavone; Digitoflavone; Flacitran; Luteolin; Luteolol              		None	None	None	6.7755	4.528	2.3385	2.943	4.8115	5.5825	2.8685	5.438	3.33867	
304.1519040_MZ	C15H10O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Luteolin or Kaempferol	2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-benzopyrone-4-one; 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-chromen-4-one; 5; 7; 3'; 4'-Tetrahydroxyflavone; Digitoflavone; Flacitran; Luteolin; Luteolol              		None	None	None	6.998	5.2795	1.768	2.567	3.63	5.582	6.1875	2.039	4.116	4.9995	
304.1756035_MZ	C15H10O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Luteolin or Kaempferol	2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-benzopyrone-4-one; 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-chromen-4-one; 5; 7; 3'; 4'-Tetrahydroxyflavone; Digitoflavone; Flacitran; Luteolin; Luteolol              		None	None	None	5.32833	5.319	4.77433	5.703	3.15633	3.799	5.839	5.62425	5.5045	6.254	5.71467	3.887	4.575	4.928	5.29133	3.808	4.62	6.907	
305.0699832_MZ	C15H10O6	Un	1.0	None	None	None	None	Luteolin or Kaempferol	2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-benzopyrone-4-one; 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-chromen-4-one; 5; 7; 3'; 4'-Tetrahydroxyflavone; Digitoflavone; Flacitran; Luteolin; Luteolol              		None	None	None	6.3865	11.5375	5.9925	11.099	9.815	11.7905	7.526	6.043	10.6295	4.9975	9.817	2.15733	5.4445	1.891	5.126	
305.0840828_MZ	C15H10O6	Un	1.0	None	None	None	None	Putative assignment. Luteolin or Kaempferol	2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-benzopyrone-4-one; 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-chromen-4-one; 5; 7; 3'; 4'-Tetrahydroxyflavone; Digitoflavone; Flacitran; Luteolin; Luteolol              		None	None	None	5.263	3.9215	4.208	4.05	3.31667	2.8035	3.442	2.304	4.6275	4.5855	4.4665	5.133	3.227	5.539	3.9015	3.929	
305.0930468_MZ	C15H10O6	Un	1.0	None	None	None	None	Putative assignment. Luteolin or Kaempferol	2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-benzopyrone-4-one; 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-chromen-4-one; 5; 7; 3'; 4'-Tetrahydroxyflavone; Digitoflavone; Flacitran; Luteolin; Luteolol              		None	None	None	4.995	5.311	3.50533	4.21633	3.51033	3.825	4.0095	4.17675	3.511	5.7565	5.6625	4.03567	4.863	4.20767	5.889	4.005	3.914	5.638	
305.1051350_MZ	C15H10O6	Un	1.0	None	None	None	None	Putative assignment. Luteolin or Kaempferol	2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-benzopyrone-4-one; 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-chromen-4-one; 5; 7; 3'; 4'-Tetrahydroxyflavone; Digitoflavone; Flacitran; Luteolin; Luteolol              		None	None	None	5.53533	8.612	6.184	7.58	7.157	6.751	4.167	6.9035	5.429	6.524	4.70233	6.3005	6.2885	5.27575	5.111	6.49175	6.025	5.3295	
305.1324908_MZ	C19H30O3	Un	1.0	None	None	None	None	Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol	5-Androstene-3b; 16b; 17a-triol                 		None	None	None	5.24	5.72633	6.75	5.61967	6.093	8.51	5.83325	6.988	6.13925	4.73567	4.96367	6.79625	7.978	4.4025	5.781	6.0275	8.44167	4.99967	
305.1487439_MZ	C19H30O3	Un	1.0	None	None	None	None	Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol	5-Androstene-3b; 16b; 17a-triol                 		None	None	None	8.076	8.1585	8.1155	8.47833	8.6075	7.718	8.57925	7.90275	8.19875	7.51675	8.05525	8.77925	7.207	8.21775	8.159	7.78025	7.408	8.41	
305.1512601_MZ	C19H30O3	Un	1.0	None	None	None	None	Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol	5-Androstene-3b; 16b; 17a-triol                 		None	None	None	4.596	4.39225	3.184	3.19733	4.149	3.59025	4.215	3.78133	2.75975	3.01775	4.18925	4.11133	4.081	4.689	3.90525	3.68633	5.813	
305.1541458_MZ	C19H30O3	Un	1.0	None	None	None	None	Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol	5-Androstene-3b; 16b; 17a-triol                 		None	None	None	3.375	4.393	3.9055	3.23233	4.13967	5.21575	3.947	4.27675	3.92475	4.0435	3.646	3.357	4.43625	4.87125	3.703	4.559	5.53125	
305.1571374_MZ	C19H30O3	Un	1.0	None	None	None	None	Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol	5-Androstene-3b; 16b; 17a-triol                 		None	None	None	7.207	7.39775	6.99425	7.11625	7.242	7.04	7.1085	6.774	6.79475	7.28275	6.986	7.226	7.22275	6.88975	6.66125	7.224	7.15675	6.9795	
305.1626056_MZ	C19H30O3	Un	1.0	None	None	None	None	Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol	5-Androstene-3b; 16b; 17a-triol                 		None	None	None	5.6585	6.6245	5.56425	5.5045	6.8615	6.576	5.63725	6.002	6.008	5.664	6.09375	6.88325	5.112	6.3905	6.22925	6.591	5.9815	6.1105	
305.1690715_MZ	C19H30O3	Un	1.0	None	None	None	None	Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol	5-Androstene-3b; 16b; 17a-triol                 		None	None	None	3.89533	4.7925	4.466	5.69767	5.24333	4.455	5.776	6.445	5.0615	3.83667	3.91033	5.21275	6.50225	4.2895	2.98367	4.95933	6.0265	
305.1700088_MZ	C19H30O3	Un	1.0	None	None	None	None	Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol	5-Androstene-3b; 16b; 17a-triol                 		None	None	None	6.978	6.77033	5.89725	6.41675	7.72975	7.334	5.8025	6.63975	7.31925	6.41067	6.17833	6.235	6.95925	7.392	6.8935	7.271	6.2545	6.7755	
305.1751084_MZ	C19H30O3	Un	1.0	None	None	None	None	Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol	5-Androstene-3b; 16b; 17a-triol                 		None	None	None	5.23	4.506	3.68075	4.80275	3.523	4.731	1.59167	4.25525	2.39333	3.5145	4.35725	4.9445	3.00767	4.76125	3.73767	5.477	5.037	4.87433	
305.1759332_MZ	C19H30O3	Un	1.0	None	None	None	None	Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol	5-Androstene-3b; 16b; 17a-triol                 		None	None	None	10.484	10.1405	10.2075	9.8725	10.0103	11.03	9.793	10.566	9.53375	9.568	9.71325	10.7913	9.4545	9.587	10.3722	11.058	9.96025	10.2192	
305.1764900_MZ	C19H30O3	Un	1.0	None	None	None	None	Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol	5-Androstene-3b; 16b; 17a-triol                 		None	None	None	7.9545	7.5025	7.4325	7.81825	7.86375	7.682	7.01725	6.909	7.05725	7.1485	7.679	7.834	7.41175	7.70225	7.54825	8.18975	7.016	7.297	
305.1855825_MZ	C19H30O3	Un	1.0	None	None	None	None	5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol	5-Androstene-3b; 16b; 17a-triol                 		None	None	None	3.23775	3.071	4.852	2.5045	0.719	2.918	2.6525	3.344	2.4055	4.34	2.8025	3.977	
305.2469147_MZ	C20H34O2	Un	1.0	None	None	None	None	8,11,14-Eicosatrienoic acid or 5,8,11-Eicosatrienoic acid	(8Z; 11Z; 14Z)-Icosatrienoate; (8Z; 11Z; 14Z)-Icosatrienoic acid; (Z; Z; Z)-8; 11; 14-Eicosatrienoate; (Z; Z; Z)-8; 11; 14-Eicosatrienoic acid; (Z; Z; Z)-8; 11; 14-Icosatrienoate; (Z; Z; Z)-8; 11; 14-Icosatrienoic acid; (Z; Z; Z)-icosatri-8; 11; 14-enoate; (Z; Z; Z)-icosatri-8; 11; 14-enoic acid; 8; 11; 14-All-cis-Eicosatrienoate; 8; 11; 14-All-cis-Eicosatrienoic acid; 8; 11; 14-Eicosatrienoate; 8; 11; 14-Eicosatrienoic acid; 8; 11; 14-Icosatrienoate; 8; 11; 14-Icosatrienoic acid; 8Z; 11Z; 14Z-Eicosatrienoate; 8Z; 11Z; 14Z-Eicosatrienoic acid; All-cis-8; 11; 14-Eicosatrienoate; All-cis-8; 11; 14-Eicosatrienoic acid; Bishomo-gamma-linolenate; Bishomo-gamma-linolenic acid; cis; cis; cis-8; 11; 14-Eicosatrienoate; cis; cis; cis-8; 11; 14-Eicosatrienoic acid; cis-8; 11; 14-Eicosatrienoate; cis-8; 11; 14-Eicosatrienoic acid; cis-8; cis-11; cis-14-Eicosatrienoate; cis-8; cis-11; cis-14-Eicosatrienoic acid; DGLA; Dihomo-gamma-linolenate; Dihomo-gamma-linolenic acid; Eicosatrienoate; Eicosatrienoic acid; gamma-Homolinolenate; gamma-Homolinolenic acid; Homo-gamma-linolenate;  		None	None	None	7.9045	6.12	6.03367	6.28475	5.8245	3.983	4.493	7.365	4.761	4.51225	5.42867	6.2575	4.048	6.02775	4.341	5.51833	6.91025	5.12033	
306.0501898_MZ	C10H17N3O6S	Un	1.0	None	None	None	None	Glutathione is a compound synthesized from cysteine, perhaps the most important member of the body's toxic waste disposal team. Like cysteine, glutathione contains the crucial thiol (-SH) group that makes it an effective antioxidant. There are virtually no living organisms on this planet-animal or plant whose cells don't contain some glutathione. Scientists have speculated that glutathione was essential to the very development of life on earth. glutathione has many roles; in none does it act alone. It is a coenzyme in various enzymatic reactions. The most important of these are redox reactions, in which the thiol grouping on the cysteine portion of cell membranes protects against peroxidation; and conjugation reactions, in which glutathione (especially in the liver) binds with toxic chemicals in order to detoxify them. glutathione is also important in red and white blood cell formation and throughout the immune system. glutathione's clinical uses include the prevention of oxygen toxicity in hyperbaric oxygen therapy, treatment of lead and other heavy metal poisoning, lowering of the toxicity of chemotherapy and radiation in cancer treatments, and reversal of cataracts. (http://www.dcnutrition.com/AminoAcids/) glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate. GSH is known as a substrate in both conjugation reactions and reduction reactions, catalyzed by glutathione S-transferase enzymes in cytosol, microsomes, and mitochondria. However, it is also capable of participating in non-enzymatic conjugation with some chemicals, as in the case of n-acetyl-p-benzoquinone imine (NAPQI), the reactive cytochrome P450-reactive metabolite formed by acetaminophen, that becomes toxic when GSH is depleted by an overdose (of acetaminophen). glutathione in this capacity binds to NAPQI as a suicide substrate and in the process detoxifies it, taking the place of cellular protein thiol groups which would otherwise be covalently modified; when all GSH has been spent, NAPQI begins to react with the cellular proteins, killing the cells in the process. The preferred treatment for an overdose of this painkiller is the administration (usually in atomized form) of N-acetylcysteine, which is used by cells to replace spent GSSG and renew the usable GSH pool. (http://en.wikipedia.org/wiki/glutathione).	5-L-Glutamyl-L-cysteinylglycine; Agifutol S; Bakezyme RX; Copren; Deltathione; gamma-Glutamylcysteinylglycine; gamma-L-Glutamyl-L-cysteinyl-glycine; gamma-L-Glutamyl-L-cysteinylglycine; Glutathion; Glutathione; Glutathione red; Glutathione reduced; Glutathione-SH; Glutatiol; Glutatione; Glutide; Glutinal; GSH; Isethion; L-g-Glutamyl-L-cysteinyl-glycine; L-gamma-Glutamyl-L-cysteinyl-glycine; L-gamma-Glutamyl-L-cysteinylglycine; L-Glutamyl-L-cysteinylglycine; L-Glutathione; L-Glutathione reduce; Ledac; Neuthion; Red. glutathione; Reduced glutathione; Tathion; Tathione; Triptide		None	None	None	3.80833	2.218	5.72633	4.86467	2.3015	3.991	3.07225	4.43733	4.211	3.76667	3.5035	4.31	5.0525	5.4785	2.56225	5.73475	3.25367	3.183	
306.1196650_MZ	C10H17N3O6S	Un	1.0	None	None	None	None	Putative assignment. Glutathione is a compound synthesized from cysteine, perhaps the most important member of the body's toxic waste disposal team. Like cysteine, glutathione contains the crucial thiol (-SH) group that makes it an effective antioxidant. There are virtually no living organisms on this planet-animal or plant whose cells don't contain some glutathione. Scientists have speculated that glutathione was essential to the very development of life on earth. glutathione has many roles; in none does it act alone. It is a coenzyme in various enzymatic reactions. The most important of these are redox reactions, in which the thiol grouping on the cysteine portion of cell membranes protects against peroxidation; and conjugation reactions, in which glutathione (especially in the liver) binds with toxic chemicals in order to detoxify them. glutathione is also important in red and white blood cell formation and throughout the immune system. glutathione's clinical uses include the prevention of oxygen toxicity in hyperbaric oxygen therapy, treatment of lead and other heavy metal poisoning, lowering of the toxicity of chemotherapy and radiation in cancer treatments, and reversal of cataracts. (http://www.dcnutrition.com/AminoAcids/) glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate. GSH is known as a substrate in both conjugation reactions and reduction reactions, catalyzed by glutathione S-transferase enzymes in cytosol, microsomes, and mitochondria. However, it is also capable of participating in non-enzymatic conjugation with some chemicals, as in the case of n-acetyl-p-benzoquinone imine (NAPQI), the reactive cytochrome P450-reactive metabolite formed by acetaminophen, that becomes toxic when GSH is depleted by an overdose (of acetaminophen). glutathione in this capacity binds to NAPQI as a suicide substrate and in the process detoxifies it, taking the place of cellular protein thiol groups which would otherwise be covalently modified; when all GSH has been spent, NAPQI begins to react with the cellular proteins, killing the cells in the process. The preferred treatment for an overdose of this painkiller is the administration (usually in atomized form) of N-acetylcysteine, which is used by cells to replace spent GSSG and renew the usable GSH pool. (http://en.wikipedia.org/wiki/glutathione).	5-L-Glutamyl-L-cysteinylglycine; Agifutol S; Bakezyme RX; Copren; Deltathione; gamma-Glutamylcysteinylglycine; gamma-L-Glutamyl-L-cysteinyl-glycine; gamma-L-Glutamyl-L-cysteinylglycine; Glutathion; Glutathione; Glutathione red; Glutathione reduced; Glutathione-SH; Glutatiol; Glutatione; Glutide; Glutinal; GSH; Isethion; L-g-Glutamyl-L-cysteinyl-glycine; L-gamma-Glutamyl-L-cysteinyl-glycine; L-gamma-Glutamyl-L-cysteinylglycine; L-Glutamyl-L-cysteinylglycine; L-Glutathione; L-Glutathione reduce; Ledac; Neuthion; Red. glutathione; Reduced glutathione; Tathion; Tathione; Triptide		None	None	None	6.3385	7.076	3.97233	2.616	3.0915	4.045	6.2885	2.98	2.66067	5.243	4.444	4.44467	
307.0147538_MZ	C6H14O10P2	Un	1.0	None	None	None	None	5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate	(S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate             		None	None	None	3.421	3.046	2.721	2.73467	4.904	3.213	3.244	4.104	3.6215	3.1445	4.34033	4.13975	2.622	3.705	3.64	
307.0601927_MZ	C6H14O10P2	Un	1.0	None	None	None	None	Putative assignment. 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate	(S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate             		None	None	None	4.26975	1.4575	5.69767	6.005	0.590333	4.002	3.22875	3.4525	1.57167	2.54067	0.64225	1.941	1.87	1.96133	3.03525	0.488	0.4055	0.69575	
307.0648713_MZ	C6H14O10P2	Un	1.0	None	None	None	None	Putative assignment. 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate	(S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate             		None	None	None	0.8055	0.62775	0.811	0.42575	0.217333	0.715	0.157333	0.566	6.931	0.59	1.58233	0.6145	2.35367	0.219333	0.984	0.918	0.281	1.051	
307.0856829_MZ	C6H14O10P2	Un	1.0	None	None	None	None	Putative assignment. 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate	(S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate             		None	None	None	1.517	6.598	0.054	6.1725	5.0435	7.056	2.8245	1.8375	5.8285	0.406333	5.0885	0.25	1.9495	0.398	0.544	
307.0861372_MZ	C6H14O10P2	Un	1.0	None	None	None	None	Putative assignment. 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate	(S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate             		None	None	None	3.0	2.959	2.152	6.229	2.705	4.5125	2.933	2.54733	4.1825	4.249	5.281	
307.0862798_MZ	C6H14O10P2	Un	1.0	None	None	None	None	Putative assignment. 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate	(S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate             		None	None	None	5.3985	4.6295	4.01033	5.188	3.701	4.229	5.22375	4.5755	6.2665	5.256	5.7495	4.3655	4.734	6.381	6.5325	4.0475	4.146	6.29	
307.0868305_MZ	C6H14O10P2	Un	1.0	None	None	None	None	Putative assignment. 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate	(S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate             		None	None	None	2.968	7.16	4.6215	6.4455	7.0215	6.7995	5.4515	4.3825	6.6685	5.118	2.979	6.055	2.0565	5.8985	0.445	3.615	
307.1008817_MZ	C6H14O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate	(S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate             		None	None	None	4.5695	3.488	2.671	5.3055	4.925	5.138	2.9295	3.917	2.646	5.141	3.29433	3.52567	5.1715	4.0745	4.5785	2.671	5.018	3.44967	
307.1237120_MZ	C6H14O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate	(S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate             		None	None	None	7.7915	7.86875	8.8135	8.38825	8.47075	8.665	8.113	8.0135	7.6815	8.12575	8.1365	7.19375	8.4645	7.98925	7.35725	8.74175	9.10475	6.82775	
307.1288018_MZ	C6H14O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate	(S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate             		None	None	None	5.822	6.2265	3.96567	5.55	4.65225	3.746	4.42967	5.382	4.4195	5.44433	5.913	5.34967	5.78	4.65833	6.063	3.115	4.174	6.1875	
307.1591370_MZ	C20H36O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n&#8722;6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega&#8722;6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body.	11;  14-Icosadienoate; 11;  14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid		None	None	None	7.78125	8.26875	7.72725	7.20675	8.70075	10.042	8.23775	7.94725	7.7145	7.8205	8.05625	8.06325	8.0365	7.89775	8.1605	9.02775	8.87725	8.231	
307.1657840_MZ	C20H36O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n&#8722;6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega&#8722;6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body.	11;  14-Icosadienoate; 11;  14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid		None	None	None	2.0605	2.8625	2.708	3.159	1.5595	2.129	2.1665	1.2165	2.14867	5.52	1.57	2.43225	3.587	3.90533	3.274	4.04567	
307.1682882_MZ	C20H36O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n&#8722;6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega&#8722;6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body.	11;  14-Icosadienoate; 11;  14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid		None	None	None	2.324	2.522	4.3145	0.221	4.982	4.85833	3.1085	2.4985	2.545	4.1845	2.14	4.709	3.258	2.9425	4.949	
307.1692670_MZ	C20H36O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n&#8722;6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega&#8722;6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body.	11;  14-Icosadienoate; 11;  14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid		None	None	None	8.81825	9.0365	7.68075	7.95925	8.8725	6.411	9.25275	7.969	8.65575	8.8875	8.465	9.13825	8.70475	8.6205	8.88675	8.0875	8.037	8.76675	
307.1856222_MZ	C20H36O2	Un	1.0	None	None	None	None	Putative assignment. Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n&#8722;6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega&#8722;6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body.	11;  14-Icosadienoate; 11;  14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid		None	None	None	7.22725	6.63625	8.15975	6.57625	6.67125	5.858	7.7385	7.83825	7.21	7.35367	7.914	7.19925	5.9995	7.9535	7.615	7.53875	7.07625	7.87675	
307.1949266_MZ	C20H36O2	Un	1.0	None	None	None	None	Putative assignment. Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n&#8722;6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega&#8722;6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body.	11;  14-Icosadienoate; 11;  14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid		None	None	None	7.313	9.0865	7.523	8.2165	9.12025	8.519	7.727	7.51825	8.438	7.8165	8.2045	8.4745	7.71725	8.37175	8.32325	8.61825	7.9585	8.167	
307.2644984_MZ	C20H36O2	Un	1.0	None	None	None	None	Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n&#8722;6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega&#8722;6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body.	11;  14-Icosadienoate; 11;  14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid		None	None	None	8.0065	7.03	4.292	4.726	5.92675	5.551	6.913	5.6045	6.3445	7.438	8.2305	3.32267	5.01825	3.6795	5.952	5.0495	5.2235	
307.9868542_MZ	C20H36O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n&#8722;6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega&#8722;6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body.	11;  14-Icosadienoate; 11;  14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid		None	None	None	8.666	6.55967	7.05167	8.45875	5.25525	7.357	6.92475	7.5495	7.97675	8.158	6.31775	7.83775	7.223	8.14375	7.7645	6.54333	6.215	6.21975	
308.0988324_MZ	C20H36O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n&#8722;6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega&#8722;6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body.	11;  14-Icosadienoate; 11;  14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid		None	None	None	4.63467	6.48233	5.4635	5.728	4.266	5.515	4.96325	5.7725	4.2795	5.61975	5.7235	5.82067	5.53125	4.437	5.717	4.49233	5.226	5.45675	
308.1228771_MZ	C20H36O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n&#8722;6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega&#8722;6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body.	11;  14-Icosadienoate; 11;  14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid		None	None	None	5.9655	6.532	5.99733	5.95025	6.002	5.831	5.28333	6.54825	4.98767	5.83967	6.08433	5.88567	6.29733	5.085	5.75233	5.29567	3.5785	6.46533	
308.1963929_MZ	C15H14O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Epicatechin or Catechin	(+)-Catechin; (+)-catechin hydrate; (+)-Cyanidan-3-ol; (+)-Cyanidanol; (+/-)-Catechin; (+/-)-catechin hydrate; (2R; 3S)-(+)-Catechin; (2R; 3S)-Catechin; 3; 3'; 4'; 5; 7-Flavanpentol; Biocatechin; Catechin; Catechinate; Catechinic acid; Catechuate; Catechuic acid; Catergen; Cianidanol; Cianidanolum; Cianidol; Cyanidanol; D-(+)-Catechin; D-Catechin; Trans3; 3; 4; 5; 7 pentahydroxyflavane; YK-85 Light Yellow Powder 85		None	None	None	5.474	7.2005	4.7695	5.41467	4.44725	5.535	5.711	3.72025	5.991	5.895	3.35967	5.2415	4.783	4.301	4.96267	4.8845	4.6035	1.823	
308.6450461_MZ	C15H14O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Epicatechin or Catechin	(+)-Catechin; (+)-catechin hydrate; (+)-Cyanidan-3-ol; (+)-Cyanidanol; (+/-)-Catechin; (+/-)-catechin hydrate; (2R; 3S)-(+)-Catechin; (2R; 3S)-Catechin; 3; 3'; 4'; 5; 7-Flavanpentol; Biocatechin; Catechin; Catechinate; Catechinic acid; Catechuate; Catechuic acid; Catergen; Cianidanol; Cianidanolum; Cianidol; Cyanidanol; D-(+)-Catechin; D-Catechin; Trans3; 3; 4; 5; 7 pentahydroxyflavane; YK-85 Light Yellow Powder 85		None	None	None	5.9515	6.77925	5.738	5.59133	7.40775	6.04	5.64367	4.80333	6.412	5.741	5.0485	7.318	6.75925	6.03	4.8595	6.37433	6.57667	6.602	
309.0730180_MZ	C15H14O6	Un	1.0	None	None	None	None	Epicatechin or Catechin	(+)-Catechin; (+)-catechin hydrate; (+)-Cyanidan-3-ol; (+)-Cyanidanol; (+/-)-Catechin; (+/-)-catechin hydrate; (2R; 3S)-(+)-Catechin; (2R; 3S)-Catechin; 3; 3'; 4'; 5; 7-Flavanpentol; Biocatechin; Catechin; Catechinate; Catechinic acid; Catechuate; Catechuic acid; Catergen; Cianidanol; Cianidanolum; Cianidol; Cyanidanol; D-(+)-Catechin; D-Catechin; Trans3; 3; 4; 5; 7 pentahydroxyflavane; YK-85 Light Yellow Powder 85		None	None	None	5.662	5.01	5.79125	5.5065	2.92125	4.966	5.51325	5.085	5.25125	5.405	5.2895	4.34025	3.69675	4.22325	5.33675	4.4045	3.40275	5.01475	
309.1015322_MZ	C20H14N4	Un	1.0	None	None	None	None	Pentaporphyrin I is a porphyrin intermediate detected in liver, kidney and erythrocytes (PubMed ID 8803328 ).	(+)-isoboldine; 2; 10-Dimethoxy-6a-aporphine-1; 9-diol; 2; 10-Dimethoxy-6alpha-Aporphine-1; 9-diol; 21H; 23H-Porphin; 21H; 23H-Porphine; D-Isoboldine; delta-Isoboldine; Isoboldine; Porphine; Prolmon (TN); Protoporphyrin disodium (jan)            		None	None	None	4.9585	5.529	4.91675	3.83167	4.77267	7.36725	5.6705	6.01	6.5035	4.442	3.792	5.05967	5.32767	6.588	5.39167	4.264	6.1205	
309.1015597_MZ	C20H14N4	Un	1.0	None	None	None	None	Pentaporphyrin I is a porphyrin intermediate detected in liver, kidney and erythrocytes (PubMed ID 8803328 ).	(+)-isoboldine; 2; 10-Dimethoxy-6a-aporphine-1; 9-diol; 2; 10-Dimethoxy-6alpha-Aporphine-1; 9-diol; 21H; 23H-Porphin; 21H; 23H-Porphine; D-Isoboldine; delta-Isoboldine; Isoboldine; Porphine; Prolmon (TN); Protoporphyrin disodium (jan)            		None	None	None	6.772	7.483	5.09375	4.95533	6.26133	5.437	8.193	7.0925	7.41733	7.6205	6.394	4.697	6.22467	7.174	8.03133	6.36475	6.00733	8.10467	
309.1060727_MZ	C20H14N4	Un	1.0	None	None	None	None	Pentaporphyrin I is a porphyrin intermediate detected in liver, kidney and erythrocytes (PubMed ID 8803328 ).	(+)-isoboldine; 2; 10-Dimethoxy-6a-aporphine-1; 9-diol; 2; 10-Dimethoxy-6alpha-Aporphine-1; 9-diol; 21H; 23H-Porphin; 21H; 23H-Porphine; D-Isoboldine; delta-Isoboldine; Isoboldine; Porphine; Prolmon (TN); Protoporphyrin disodium (jan)            		None	None	None	7.32775	7.32875	7.02	5.19525	7.641	8.073	5.129	6.2575	6.071	5.213	6.285	8.61675	5.8205	5.88825	6.091	7.74825	6.74725	5.6635	
309.1402547_MZ	C20H14N4	Un	1.0	None	None	None	None	Pentaporphyrin I is a porphyrin intermediate detected in liver, kidney and erythrocytes (PubMed ID 8803328 ).	(+)-isoboldine; 2; 10-Dimethoxy-6a-aporphine-1; 9-diol; 2; 10-Dimethoxy-6alpha-Aporphine-1; 9-diol; 21H; 23H-Porphin; 21H; 23H-Porphine; D-Isoboldine; delta-Isoboldine; Isoboldine; Porphine; Prolmon (TN); Protoporphyrin disodium (jan)            		None	None	None	3.924	5.1815	5.3765	3.1645	5.50533	5.664	2.01533	5.00325	3.09467	4.987	4.77	6.263	5.23133	4.229	3.5195	3.003	4.193	4.0935	
309.1522590_MZ	C20H14N4	Un	1.0	None	None	None	None	Putative assignment. Pentaporphyrin I is a porphyrin intermediate detected in liver, kidney and erythrocytes (PubMed ID 8803328 ).	(+)-isoboldine; 2; 10-Dimethoxy-6a-aporphine-1; 9-diol; 2; 10-Dimethoxy-6alpha-Aporphine-1; 9-diol; 21H; 23H-Porphin; 21H; 23H-Porphine; D-Isoboldine; delta-Isoboldine; Isoboldine; Porphine; Prolmon (TN); Protoporphyrin disodium (jan)            		None	None	None	8.789	9.14975	8.02875	7.96525	9.33175	8.52	8.4575	7.83975	8.35275	8.089	8.229	9.1825	8.46125	8.4445	8.639	8.61925	8.1505	8.5435	
309.1639400_MZ	C20H14N4	Un	1.0	None	None	None	None	Putative assignment. Pentaporphyrin I is a porphyrin intermediate detected in liver, kidney and erythrocytes (PubMed ID 8803328 ).	(+)-isoboldine; 2; 10-Dimethoxy-6a-aporphine-1; 9-diol; 2; 10-Dimethoxy-6alpha-Aporphine-1; 9-diol; 21H; 23H-Porphin; 21H; 23H-Porphine; D-Isoboldine; delta-Isoboldine; Isoboldine; Porphine; Prolmon (TN); Protoporphyrin disodium (jan)            		None	None	None	6.8265	6.92733	5.38075	6.227	6.79875	7.917	5.07875	6.68275	6.55333	6.898	6.12875	5.94775	5.2295	5.70775	7.263	6.60525	6.207	5.35	
309.1684659_MZ	C20H14N4	Un	1.0	None	None	None	None	Putative assignment. Pentaporphyrin I is a porphyrin intermediate detected in liver, kidney and erythrocytes (PubMed ID 8803328 ).	(+)-isoboldine; 2; 10-Dimethoxy-6a-aporphine-1; 9-diol; 2; 10-Dimethoxy-6alpha-Aporphine-1; 9-diol; 21H; 23H-Porphin; 21H; 23H-Porphine; D-Isoboldine; delta-Isoboldine; Isoboldine; Porphine; Prolmon (TN); Protoporphyrin disodium (jan)            		None	None	None	7.84267	8.42533	6.30975	9.37467	7.893	7.904	9.7315	8.80825	7.232	6.70733	7.24867	8.06525	5.96175	6.727	8.746	5.5755	5.361	6.26175	
309.2066951_MZ	C19H30O2	Un	1.0	None	None	None	None	Androsterone or Epiandrosterone or Etiocholanolone or Epietiocholanolone or Dihydrotestosterone or Androst-5-ene-3b,17b-diol or 4-Androstenediol or 5b-Dihydrotestosterone	(3alpha; 5alpha)-3-hydroxy-Androstan-17-one; (3R; 5S; 8R; 9S; 10S; 13S; 14S)-3-hydroxy-10; 13-dimethyl-1; 2; 3; 4; 5; 6; 7; 8; 9; 11; 12; 14; 15; 16-tetradecahydrocyclopenta[a]phenanthren-17-one; 3-alpha-Hydroxy-17-androsta; 3-alpha-Hydroxy-5-alpha-androstan-17-one; 3-alpha-Hydroxy-5-alpha-androstane-17-one; 3-alpha-Hydroxy-5alpha-Androstan-17-one; 3-alpha-Hydroxyetioallocholan-17-one; 3-Epihydroxyetioallocholan-17-one; 3-Hydroxy-(3-alpha; 5-alpha)-Androstan-17-one; 3-Hydroxyandrostan-17-one; 3a-Hydroxyetioallocholan-17-one; 3alpha-Hydroxy-17-androsta; 3alpha-Hydroxy-5alpha-androstan-17-one; 3alpha-Hydroxyetioallocholan-17-one; 5-alpha-Androstan-3-alpha-ol-17-one; 5-alpha-Androstane-3alpha-ol-17-one; 5-alpha-Androsterone; 5a-Androstan-3a-ol-17-one; 5a-Androstane-3a-ol-17-one; 5a-Androsterone; 5alpha-Androstane-3alpha-ol-17-one; 5alpha-Androsterone; Androkinine; Androstanon-3-alpha-ol-17-one; Androsterone; Androtine; Atromide ICI; cis-Androsterone  		None	None	None	2.254	1.743	1.927	4.25	4.9755	3.55275	2.2375	4.931	0.534	1.905	2.74325	2.8385	4.004	2.245	4.354	
309.2154625_MZ	C19H30O2	Un	1.0	None	None	None	None	Androsterone or Epiandrosterone or Etiocholanolone or Epietiocholanolone or Dihydrotestosterone or Androst-5-ene-3b,17b-diol or 4-Androstenediol or 5b-Dihydrotestosterone	(3alpha; 5alpha)-3-hydroxy-Androstan-17-one; (3R; 5S; 8R; 9S; 10S; 13S; 14S)-3-hydroxy-10; 13-dimethyl-1; 2; 3; 4; 5; 6; 7; 8; 9; 11; 12; 14; 15; 16-tetradecahydrocyclopenta[a]phenanthren-17-one; 3-alpha-Hydroxy-17-androsta; 3-alpha-Hydroxy-5-alpha-androstan-17-one; 3-alpha-Hydroxy-5-alpha-androstane-17-one; 3-alpha-Hydroxy-5alpha-Androstan-17-one; 3-alpha-Hydroxyetioallocholan-17-one; 3-Epihydroxyetioallocholan-17-one; 3-Hydroxy-(3-alpha; 5-alpha)-Androstan-17-one; 3-Hydroxyandrostan-17-one; 3a-Hydroxyetioallocholan-17-one; 3alpha-Hydroxy-17-androsta; 3alpha-Hydroxy-5alpha-androstan-17-one; 3alpha-Hydroxyetioallocholan-17-one; 5-alpha-Androstan-3-alpha-ol-17-one; 5-alpha-Androstane-3alpha-ol-17-one; 5-alpha-Androsterone; 5a-Androstan-3a-ol-17-one; 5a-Androstane-3a-ol-17-one; 5a-Androsterone; 5alpha-Androstane-3alpha-ol-17-one; 5alpha-Androsterone; Androkinine; Androstanon-3-alpha-ol-17-one; Androsterone; Androtine; Atromide ICI; cis-Androsterone  		None	None	None	7.16025	6.60925	6.444	6.25075	6.809	7.679	6.9825	7.00525	7.12025	5.7695	6.7915	6.65375	6.609	6.1855	6.1495	7.39625	6.8595	6.5195	
309.2798519_MZ	C20H38O2	Un	1.0	None	None	None	None	Eicosenoic acid is an monounsaturated omega-9 fatty acid found in a variety of plant oils. It is also found in the red cell membrane with increased concentrations in children with regressive autism (16581239).	(11Z)-Icos-11-enoate; (11Z)-Icos-11-enoic acid; 11(Z)-Eicosenoate; 11(Z)-Eicosenoic acid; 11-cis-Eicosenoate; 11-cis-Eicosenoic acid; 11-Eicosenoate; 11-Eicosenoic acid; 11Z-Eicosenoate; 11Z-Eicosenoic acid; 20:1(N-9); 20:1n9; cis-11-Eicosenoate; cis-11-Eicosenoic acid; cis-11-Icosenoate; cis-11-Icosenoic acid; cis-Gondoate; cis-Gondoic acid; Eicosenoate; Eicosenoic acid; Gondoate; Gondoic acid 		None	None	None	6.288	5.84325	4.41567	5.32225	5.525	7.164	4.832	6.9	6.5455	5.471	5.305	6.87167	3.94725	4.719	4.2205	5.826	5.2635	4.4855	
310.1490682_MZ	C11H17NO6S	Un	1.0	None	None	None	None	Putative assignment. Hawkinsin is a sulfur amino acid identified as (2-l-cystein-S-yl, 4-dihydroxycyclohex-5-en-1-yl)acetic acid. Patients with hawkinsinuria excrete this metabolite in their urine throughout their life, although symptoms of metabolic acidosis and tyrosinemia improve in the first year of life. Alterations in the structure and activity of 4-hydroxyphenylpyruvic acid dioxygenase are causally related to two different metabolic disorders, tyrosinemia type III and hawkinsinuria. (PMID 11073718).	Hawkinsin                 		None	None	None	6.522	9.3585	6.36833	7.389	7.82733	8.956	6.00533	6.7595	6.99267	8.279	8.03933	8.48	7.007	6.09625	8.414	7.87	7.878	6.03125	
311.0962295_MZ	C9H16N2O5Se	Un	1.0	None	None	None	None	Putative assignment. gamma-Glutamyl-Se-methylselenocysteine is an intermediate in selenoamino acid metabolism(KEGG ID C05695). It is generated from Se-methyl-selenocysteine via the enzyme gamma-glutamyltranspeptidase [EC:2.3.2.2].	0		None	None	None	8.5555	8.52467	6.82067	7.42467	7.53775	8.893	6.50525	6.685	6.78933	6.33933	6.229	8.68425	6.57267	5.192	6.96067	7.2805	7.936	6.5265	
311.1168641_MZ	C9H16N2O5Se_circa	Un	1.0	None	None	None	None	Provisional assignment. gamma-Glutamyl-Se-methylselenocysteine is an intermediate in selenoamino acid metabolism(KEGG ID C05695). It is generated from Se-methyl-selenocysteine via the enzyme gamma-glutamyltranspeptidase [EC:2.3.2.2].	0		None	None	None	5.5875	5.68	2.68	3.7495	5.80733	5.467	5.83475	4.7235	5.842	4.81567	4.678	4.54	5.094	6.47233	7.7415	4.82875	5.096	5.5765	
311.1258775_MZ	C18H32O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE	(13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide   		None	None	None	8.02325	6.492	8.86125	8.6825	7.0085	8.317	6.94425	8.39225	7.34025	7.477	7.6545	8.3245	7.998	7.37525	7.98575	7.533	8.98175	7.472	
311.1551668_MZ	C18H32O4	Un	1.0	None	None	None	None	Putative assignment. 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE	(13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide   		None	None	None	5.1445	5.9525	5.95	5.77667	5.69333	4.502	5.459	4.87875	5.81067	5.755	5.20867	3.20267	5.006	5.739	6.2845	3.5295	4.24667	5.396	
311.1576223_MZ	C18H32O4	Un	1.0	None	None	None	None	Putative assignment. 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE	(13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide   		None	None	None	5.37933	6.144	7.281	7.441	4.61225	6.43	5.8	6.64275	4.7555	6.9325	6.23133	5.888	5.72467	4.96167	7.31	5.70433	5.05833	4.35575	
311.1579977_MZ	C18H32O4	Un	1.0	None	None	None	None	Putative assignment. 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE	(13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide   		None	None	None	4.68033	5.6035	4.57567	4.587	4.92667	3.597	4.87933	4.74275	5.09467	4.7275	4.682	3.932	5.18925	4.83567	5.2425	3.35967	4.35267	5.6565	
311.1688274_MZ	C18H32O4	Un	1.0	None	None	None	None	Putative assignment. 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE	(13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide   		None	None	None	9.1485	7.1545	8.1805	7.5805	8.1735	8.794	7.07375	10.0315	7.03575	8.46575	9.0515	9.77375	6.855	8.2255	7.82	10.525	7.69925	8.09025	
311.1689927_MZ	C18H32O4	Un	1.0	None	None	None	None	Putative assignment. 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE	(13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide   		None	None	None	9.09175	7.86525	8.64375	7.90875	8.576	9.411	8.02825	9.71125	7.7475	8.3935	8.77325	9.688	7.74325	8.38675	8.4735	10.0428	8.02925	8.8235	
311.1800187_MZ	C18H32O4	Un	1.0	None	None	None	None	Putative assignment. 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE	(13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide   		None	None	None	9.382	6.538	5.64825	5.4375	6.039	6.459	6.09925	5.912	7.0275	9.018	6.40667	4.17167	7.8165	7.78133	7.224	6.438	5.938	7.276	
311.2171747_MZ	C18H32O4	Un	1.0	None	None	None	None	13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE	(13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide   		None	None	None	6.631	6.44825	7.17975	7.2925	7.1825	6.757	7.391	6.541	6.7555	6.3515	7.6625	6.931	5.518	6.80325	7.326	7.114	7.52725	7.4255	
311.2183226_MZ	C18H32O4	Un	1.0	None	None	None	None	13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE	(13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide   		None	None	None	7.82525	7.56375	8.3175	8.11725	7.352	8.155	7.992	7.93425	7.79	7.3985	8.3565	7.96625	7.1845	7.42775	7.8265	8.18025	7.777	7.935	
311.2201424_MZ	C18H32O4	Un	1.0	None	None	None	None	13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE	(13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide   		None	None	None	2.77275	7.357	6.132	6.642	5.83575	6.935	8.21725	7.803	8.101	6.06575	7.79275	5.4175	5.83225	7.37525	7.1375	5.44025	6.68975	7.8595	
311.2205355_MZ	C18H32O4	Un	1.0	None	None	None	None	13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE	(13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide   		None	None	None	5.1735	5.428	5.32633	4.211	1.903	2.785	4.99425	5.96633	5.6425	4.0645	4.203	3.89	1.9375	5.831	5.85467	3.077	3.207	6.41533	
311.2213650_MZ	C18H32O4	Un	1.0	None	None	None	None	13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE	(13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide   		None	None	None	5.454	4.628	6.2895	5.499	3.0895	6.125	5.0415	3.467	3.86825	6.66867	2.917	5.239	5.753	6.68625	4.21933	4.44633	5.142	
311.2219885_MZ	C18H32O4	Un	1.0	None	None	None	None	13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE	(13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide   		None	None	None	2.17375	4.33167	4.981	3.972	3.32033	3.828	5.4745	4.01775	5.5475	5.01067	5.83325	3.66175	1.5705	4.724	7.49733	2.31525	3.144	7.1625	
312.0945709_MZ	C18H32O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE	(13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide   		None	None	None	4.6795	5.6775	5.676	3.10733	5.014	6.607	3.69567	7.681	5.434	4.245	6.335	2.209	3.639	3.589	5.82567	
312.1465829_MZ	C8H15N2O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	6.049	5.792	7.10125	4.95767	6.00075	5.114	6.89075	6.001	5.66575	6.6935	6.226	5.3085	5.54333	6.0605	5.689	4.48767	5.073	6.337	
312.1896966_MZ	C8H15N2O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	4.987	6.2335	4.672	4.928	4.74833	4.729	6.231	3.633	4.38625	6.034	4.64567	5.64	3.86933	6.873	7.047	3.767	1.7785	5.20633	
313.0175812_MZ	C8H15N2O9P	Un	1.0	None	None	None	None	5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	3.527	3.1	3.717	2.376	6.808	5.058	6.381	4.562	5.854	3.836	4.184	5.13167	3.525	5.963	
313.0932025_MZ	C8H15N2O9P	Un	1.0	None	None	None	None	Putative assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	4.229	4.8705	2.2505	2.915	3.77475	4.55875	1.913	2.833	4.3845	4.5515	1.524	0.718	2.982	3.655	
313.0969779_MZ	C8H15N2O9P	Un	1.0	None	None	None	None	Putative assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	4.7205	2.49533	2.764	4.988	2.159	4.8	1.975	3.52775	3.7335	3.641	3.0	3.92233	3.6225	4.095	4.568	3.6685	3.743	4.1785	
313.1088143_MZ	C8H15N2O9P	Un	1.0	None	None	None	None	Putative assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	6.4985	5.41	3.482	5.084	4.16467	4.49	5.972	6.2855	4.3505	4.558	6.604	4.0135	4.551	6.276	7.584	5.2075	5.63	6.8185	
313.1102641_MZ	C8H15N2O9P	Un	1.0	None	None	None	None	Putative assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	6.9855	8.75775	7.804	8.01675	8.61225	8.856	7.22625	7.415	7.436	7.4785	7.2965	8.19025	7.883	7.5465	6.6505	8.3215	7.77	7.352	
313.1121338_MZ	C8H15N2O9P	Un	1.0	None	None	None	None	Putative assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	6.25167	6.417	5.871	5.568	7.73567	7.167	5.57933	6.52725	4.6535	6.093	5.783	7.42425	7.29633	5.58	6.174	5.95767	6.211	5.70567	
313.1191818_MZ	C8H15N2O9P	Un	1.0	None	None	None	None	Putative assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	8.002	8.57675	8.39425	7.68875	8.0045	8.084	7.98125	8.21	7.23175	7.411	7.668	9.19975	6.8375	7.76725	7.4215	8.70175	8.15225	7.652	
313.1514108_MZ	C8H15N2O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	5.6635	7.43725	6.66925	6.57725	7.564	6.738	6.59575	6.3425	6.53625	6.14175	6.65375	7.04875	6.30425	6.90375	5.922	7.748	7.685	6.36975	
313.1535127_MZ	C8H15N2O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	5.2345	5.4475	5.33833	4.47567	4.772	5.09767	4.71675	4.346	5.5755	4.81733	4.691	4.26567	4.227	6.023	2.801	4.0925	4.16167	
313.1579466_MZ	C8H15N2O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	5.9175	6.383	4.61867	5.7445	5.643	4.286	6.5475	5.089	5.409	5.793	4.54633	4.83133	6.3045	5.04	6.15	4.5655	5.1695	5.20467	
313.1660472_MZ	C8H15N2O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	3.651	5.19	2.813	1.495	2.4625	2.5905	2.089	2.6855	5.5095	5.0305	3.309	2.636	2.23	6.046	5.8645	1.491	4.6195	
313.2110804_MZ	C8H15N2O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	1.568	0.248	2.525	0.447	2.5895	2.1375	2.37925	1.629	2.914	3.63725	3.59067	0.089	3.926	3.01133	2.4895	3.604	2.901	
313.2118774_MZ	C8H15N2O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	3.17275	5.51725	5.27125	3.646	3.39925	6.378	5.28625	6.1675	4.72575	4.20125	5.03175	3.70525	2.0295	5.5035	5.22225	4.9425	6.22875	4.04775	
313.2124505_MZ	C8H15N2O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	2.896	2.706	5.98375	1.06933	1.9135	5.25	1.79775	3.95225	1.19075	4.6585	4.0085	3.18775	0.961	2.411	3.871	4.599	3.99425	2.30775	
313.2143956_MZ	C8H15N2O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	9.05375	8.553	9.29825	7.98	8.2985	8.848	9.1095	8.88425	9.19675	8.59	9.12125	8.89875	8.3045	8.8285	8.90225	9.5995	9.0725	8.6195	
313.2150092_MZ	C8H15N2O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	2.242	1.1965	6.478	2.5355	2.24733	0.048	3.94933	3.957	2.61867	3.767	3.04575	1.347	1.9745	2.28733	3.76167	1.191	3.388	2.09967	
313.2382404_MZ	C8H15N2O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	2.95	2.937	3.361	2.8065	5.84933	3.95767	4.17267	3.127	4.664	3.711	4.82125	4.7	3.93925	2.845	6.6165	
313.2383936_MZ	C8H15N2O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	2.918	1.767	8.4585	4.394	1.598	3.62	6.52667	6.703	4.837	4.7575	5.064	3.7575	3.0155	4.88633	7.8805	3.429	3.938	7.5225	
313.2385204_MZ	C8H15N2O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	4.34433	5.897	6.42567	6.10367	6.56667	6.38475	7.61475	5.6405	6.4	7.59767	6.15625	4.3045	5.44575	10.6485	4.08167	5.286	9.6105	
313.2388257_MZ	C8H15N2O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	3.214	4.4635	6.351	4.792	6.6185	5.0565	5.012	3.586	6.505	4.0465	7.262	6.481	
314.0549265_MZ	C8H15N2O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	7.174	6.839	5.213	4.716	5.072	5.8765	4.29	5.91	3.3255	4.6895	7.301	3.145	4.798	6.6955	6.80767	
314.0873950_MZ	C8H15N2O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	8.28375	7.02875	10.2487	7.0565	7.452	10.676	7.711	7.7495	6.60775	7.40075	7.24925	9.14975	9.49225	6.54333	7.40425	8.2745	9.1525	7.26375	
314.1093432_MZ	C8H15N2O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.	5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR 		None	None	None	9.147	9.78975	7.94725	8.4215	9.13275	10.496	8.232	8.69	8.21525	6.78925	6.84225	9.52575	8.99575	7.66525	7.011	8.69025	9.3675	6.43575	
314.1958596_MZ	C18H36O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	3.9405	4.1945	3.34433	2.94	2.658	5.8755	3.63275	4.08633	4.8965	4.12	2.164	2.719	3.972	5.842	2.5025	2.769	5.8055	
314.2033471_MZ	C18H36O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	2.895	3.07675	6.1435	3.49	3.536	5.7905	3.43275	2.47833	4.06567	4.05325	3.9215	3.38967	3.976	3.577	4.849	4.34267	4.2605	
314.2060761_MZ	C18H36O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	8.07125	7.086	8.06075	6.66033	5.758	5.704	9.49925	6.5325	6.85825	5.876	6.3095	6.792	7.27875	7.05775	5.8115	2.96967	5.93833	6.3955	
315.1172960_MZ	C18H36O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	6.431	6.9085	3.484	7.234	5.12167	4.181	5.44867	5.56975	6.026	5.455	6.46067	4.03233	3.64875	4.73425	4.72567	3.91233	4.0735	5.266	
315.1240298_MZ	C18H36O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	7.99525	8.3965	5.448	6.94825	7.365	8.811	7.77	8.6225	6.9095	7.233	6.37525	8.46175	8.893	7.63375	7.0325	8.0695	6.642	8.1365	
315.1300609_MZ	C18H36O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	6.277	6.0355	4.675	5.20767	4.6385	4.377	5.046	5.28225	5.402	5.03575	6.01167	5.252	5.663	4.60575	6.715	2.96075	4.483	5.78733	
315.1764609_MZ	C18H36O4	Un	1.0	None	None	None	None	Putative assignment. Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	5.93575	4.012	6.5265	6.32675	4.97425	4.795	6.441	5.2665	4.894	5.72	5.22675	3.5085	7.06725	5.40775	5.4345	3.23	6.02775	5.31375	
315.1897884_MZ	C18H36O4	Un	1.0	None	None	None	None	Putative assignment. Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	4.70675	5.6815	6.26875	4.959	5.632	5.475	5.32625	5.64775	4.93525	4.93675	5.5315	5.097	4.7485	5.396	4.75575	5.3365	4.7915	4.652	
315.2277710_MZ	C18H36O4	Un	1.0	None	None	None	None	Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	6.1145	5.2305	6.20875	4.7965	5.952	7.232	6.17375	6.6805	6.91	5.542	6.59725	5.95375	4.876	5.1345	5.42075	7.37425	7.33067	6.2865	
315.2532882_MZ	C18H36O4	Un	1.0	None	None	None	None	Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	1.756	5.197	4.6525	5.546	4.768	7.4545	4.6205	6.54067	10.1055	8.101	7.267	10.109	7.575	7.932	
315.2540884_MZ	C18H36O4	Un	1.0	None	None	None	None	Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	6.5435	7.0015	3.859	5.32333	6.283	8.708	8.663	9.7665	5.644	7.453	4.953	7.906	8.6985	
315.2541312_MZ	C18H36O4	Un	1.0	None	None	None	None	Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	6.2965	6.302	6.17075	6.44975	6.5065	6.81	6.79325	7.26175	6.17375	5.945	6.73725	6.9585	5.47675	6.5255	6.93825	6.9275	6.3195	6.8085	
315.6373974_MZ	C18H36O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	6.479	7.1035	5.3775	6.19167	6.3425	9.0955	5.487	6.15433	6.66825	5.24333	6.9985	6.5935	6.14625	4.94725	5.96267	6.06167	5.4575	
316.1002228_MZ	C18H36O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	5.97575	4.82375	4.49125	5.69025	4.569	5.631	3.09975	5.09625	2.81175	4.3515	4.61875	5.5465	3.79675	4.2485	4.38475	5.7595	4.472	4.71325	
316.1033574_MZ	C18H36O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	7.35275	7.365	9.686	8.6685	6.19875	8.598	7.85225	8.2575	6.8095	7.952	7.71525	7.894	7.4695	6.6355	7.443	6.79633	9.8975	7.8655	
316.1200955_MZ	C18H36O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	8.32	8.70875	7.6735	8.774	6.087	8.914	6.45225	7.009	6.35225	7.04375	6.65725	9.197	7.24625	5.2475	5.0515	9.045	6.883	7.04175	
316.1212687_MZ	C18H36O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	3.58967	4.37167	4.9915	3.41	3.70367	2.54233	4.66375	3.3235	3.355	3.871	4.43833	4.2325	3.1985	3.80067	4.0895	3.44825	3.54075	
316.1217548_MZ	C18H36O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	8.04625	8.6375	8.83775	8.90475	5.99575	9.026	6.5335	7.6475	6.823	8.93067	6.797	9.65675	6.91175	6.39225	6.19325	9.01675	7.18275	7.39075	
316.1401009_MZ	C18H36O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	7.657	6.803	5.766	6.396	7.1305	8.873	6.49025	7.43725	7.1335	5.34033	7.03975	5.582	6.387	6.99275	5.8905	8.5855	7.34075	6.46075	
316.1443202_MZ	C18H36O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	9.5405	10.19	8.494	8.9725	10.3518	8.808	8.91525	8.4275	9.07925	9.12625	9.06925	10.135	9.6035	9.48925	9.2035	9.07575	9.34025	9.30225	
316.1509770_MZ	C18H36O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C18H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0)		None	None	None	8.232	6.4785	3.173	0.099	4.173	6.0375	7.4365	2.965	3.231	1.9965	3.1175	
316.1835692_MZ	C18H10N2O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Dermal melanin is produced by melanocytes, which are found in the stratum basale of the epidermis. Although human beings generally possess a similar concentration of melanocytes in their skin, the melanocytes in some individuals and races more frequently or less frequently express the melanin-producing genes, thereby conferring a greater or lesser concentration of skin melanin. Some individual animals and humans have no or very little melanin in their bodies, which is a condition known as albinism. Higher eumelanin levels also can be a disadvantage, however, beyond a higher disposition toward vitamin D deficiency. Dark skin is a complicating factor in the laser removal of port-wine stains. Effective in treating fair skin, lasers generally are less successful in removing port-wine stains in Asians and people of African descent. Higher concentrations of melanin in darker-skinned individuals simply diffuse and absorb the laser radiation, inhibiting light absorption by the targeted tissue. Melanin similarly can complicate laser treatment of other dermatological conditions in people with darker skin. Under the microscope melanin is brown, non-refractile and finely granular with individual granules having a diameter of less than 800 nanometers. This differentiates melanin from common blood breakdown pigments which are larger, chunky and refractile and range in color from green to yellow or red-brown. In heavily pigmented lesions, dense aggregates of melanin can obscure histologic detail. A dilute solution of potassium permanganate is an effective melanin bleach. Pigments causing darkness in skin, hair, feathers, etc. They are irregular polymeric structures and are divided into three groups: allomelanins in the plant kingdom and eumelanins and phaeomelanins in the animal kingdom. Because melanin is an aggregate of smaller component molecules, there are a number of different types of melanin with differing proportions and bonding patterns of these component molecules. Both pheomelanin and eumelanin are found in human skin and hair, but eumelanin is the most abundant melanin in humans, as well as the form most likely to be deficient in albinism. Freckles and moles are formed where there is a localized concentration of melanin in the skin. They are highly associated with pale skin. Melanin is a biopolymer and a neuropeptide. In the early 1970s, John McGinness, Peter Corry, and Peter Proctor reported that melanin is a high-conductivity organic semiconductor (Science, vol 183, 853-855 (1974)). Studies revealed that melanin acted as a voltage-controlled solid-state threshold switch. Further, it emitting a flash of light electroluminescence when it switched.	0		None	None	None	3.65533	2.8955	5.49175	5.164	3.494	4.829	2.0585	3.59375	3.36567	5.224	4.76525	4.34467	5.0	3.8075	3.74933	4.7325	4.50867	5.714	
316.6453266_MZ	C18H10N2O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Dermal melanin is produced by melanocytes, which are found in the stratum basale of the epidermis. Although human beings generally possess a similar concentration of melanocytes in their skin, the melanocytes in some individuals and races more frequently or less frequently express the melanin-producing genes, thereby conferring a greater or lesser concentration of skin melanin. Some individual animals and humans have no or very little melanin in their bodies, which is a condition known as albinism. Higher eumelanin levels also can be a disadvantage, however, beyond a higher disposition toward vitamin D deficiency. Dark skin is a complicating factor in the laser removal of port-wine stains. Effective in treating fair skin, lasers generally are less successful in removing port-wine stains in Asians and people of African descent. Higher concentrations of melanin in darker-skinned individuals simply diffuse and absorb the laser radiation, inhibiting light absorption by the targeted tissue. Melanin similarly can complicate laser treatment of other dermatological conditions in people with darker skin. Under the microscope melanin is brown, non-refractile and finely granular with individual granules having a diameter of less than 800 nanometers. This differentiates melanin from common blood breakdown pigments which are larger, chunky and refractile and range in color from green to yellow or red-brown. In heavily pigmented lesions, dense aggregates of melanin can obscure histologic detail. A dilute solution of potassium permanganate is an effective melanin bleach. Pigments causing darkness in skin, hair, feathers, etc. They are irregular polymeric structures and are divided into three groups: allomelanins in the plant kingdom and eumelanins and phaeomelanins in the animal kingdom. Because melanin is an aggregate of smaller component molecules, there are a number of different types of melanin with differing proportions and bonding patterns of these component molecules. Both pheomelanin and eumelanin are found in human skin and hair, but eumelanin is the most abundant melanin in humans, as well as the form most likely to be deficient in albinism. Freckles and moles are formed where there is a localized concentration of melanin in the skin. They are highly associated with pale skin. Melanin is a biopolymer and a neuropeptide. In the early 1970s, John McGinness, Peter Corry, and Peter Proctor reported that melanin is a high-conductivity organic semiconductor (Science, vol 183, 853-855 (1974)). Studies revealed that melanin acted as a voltage-controlled solid-state threshold switch. Further, it emitting a flash of light electroluminescence when it switched.	0		None	None	None	6.6925	7.776	6.5775	6.331	8.173	6.618	7.295	5.232	5.836	6.238	6.096	7.92075	7.26025	6.91825	6.253	7.35467	7.28433	6.52475	
317.1215804_MZ	C19H26O4	Un	1.0	None	None	None	None	Putative assignment. Ubiquinone-2 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-2 has just 2 isoprene units. Normally in humans it has 10. Ubiquinone-2 is an intermediate in the synthesis of Ubiquionone 10. Ubiquionone is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP.	2; 3-Dimethoxy-5-geranyl-6-methyl-1; 4-benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl- p-Benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl-2; 5-Cyclohexadiene-1; 4-dione; 2-[(2E)-3; 7-Dimethyl-2; 6-octadienyl]-5; 6-dimethoxy-3-methyl- p-Benzoqui; Coenzyme Q2; Q 2; Ubiqui 2; Ubiqui Q2 		None	None	None	5.2765	5.62467	4.829	5.61	6.417	0.619	5.91675	5.7805	4.49133	4.69	5.31925	7.3305	6.535	6.219	6.52133	3.81575	5.12767	5.501	
317.1398267_MZ	C19H26O4	Un	1.0	None	None	None	None	Putative assignment. Ubiquinone-2 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-2 has just 2 isoprene units. Normally in humans it has 10. Ubiquinone-2 is an intermediate in the synthesis of Ubiquionone 10. Ubiquionone is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP.	2; 3-Dimethoxy-5-geranyl-6-methyl-1; 4-benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl- p-Benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl-2; 5-Cyclohexadiene-1; 4-dione; 2-[(2E)-3; 7-Dimethyl-2; 6-octadienyl]-5; 6-dimethoxy-3-methyl- p-Benzoqui; Coenzyme Q2; Q 2; Ubiqui 2; Ubiqui Q2 		None	None	None	5.7075	5.33167	3.6685	4.964	4.97567	4.806	6.11	4.66625	4.3055	4.817	6.1835	3.881	5.0085	5.242	5.8385	3.80033	4.882	5.4555	
317.1417896_MZ	C19H26O4	Un	1.0	None	None	None	None	Putative assignment. Ubiquinone-2 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-2 has just 2 isoprene units. Normally in humans it has 10. Ubiquinone-2 is an intermediate in the synthesis of Ubiquionone 10. Ubiquionone is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP.	2; 3-Dimethoxy-5-geranyl-6-methyl-1; 4-benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl- p-Benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl-2; 5-Cyclohexadiene-1; 4-dione; 2-[(2E)-3; 7-Dimethyl-2; 6-octadienyl]-5; 6-dimethoxy-3-methyl- p-Benzoqui; Coenzyme Q2; Q 2; Ubiqui 2; Ubiqui Q2 		None	None	None	6.41175	5.134	6.47625	6.486	6.21	6.983	6.84233	7.52175	5.7945	6.1255	5.3415	6.69025	6.00825	5.83525	5.55733	5.759	6.2235	6.112	
317.1436476_MZ	C19H26O4	Un	1.0	None	None	None	None	Ubiquinone-2 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-2 has just 2 isoprene units. Normally in humans it has 10. Ubiquinone-2 is an intermediate in the synthesis of Ubiquionone 10. Ubiquionone is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP.	2; 3-Dimethoxy-5-geranyl-6-methyl-1; 4-benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl- p-Benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl-2; 5-Cyclohexadiene-1; 4-dione; 2-[(2E)-3; 7-Dimethyl-2; 6-octadienyl]-5; 6-dimethoxy-3-methyl- p-Benzoqui; Coenzyme Q2; Q 2; Ubiqui 2; Ubiqui Q2 		None	None	None	8.01075	7.4845	7.41625	7.649	7.41725	7.809	7.08425	6.882	7.29625	7.50025	7.69275	7.48675	7.544	8.20975	7.7495	7.943	7.9205	7.18025	
317.1506305_MZ	C19H26O4	Un	1.0	None	None	None	None	Ubiquinone-2 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-2 has just 2 isoprene units. Normally in humans it has 10. Ubiquinone-2 is an intermediate in the synthesis of Ubiquionone 10. Ubiquionone is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP.	2; 3-Dimethoxy-5-geranyl-6-methyl-1; 4-benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl- p-Benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl-2; 5-Cyclohexadiene-1; 4-dione; 2-[(2E)-3; 7-Dimethyl-2; 6-octadienyl]-5; 6-dimethoxy-3-methyl- p-Benzoqui; Coenzyme Q2; Q 2; Ubiqui 2; Ubiqui Q2 		None	None	None	6.86125	7.48875	5.284	6.2345	6.96875	5.384	7.39075	6.7525	6.8225	6.7675	6.3705	7.6995	6.701	7.433	7.02025	7.31275	7.284	7.1955	
317.1509551_MZ	C19H26O4	Un	1.0	None	None	None	None	Ubiquinone-2 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-2 has just 2 isoprene units. Normally in humans it has 10. Ubiquinone-2 is an intermediate in the synthesis of Ubiquionone 10. Ubiquionone is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP.	2; 3-Dimethoxy-5-geranyl-6-methyl-1; 4-benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl- p-Benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl-2; 5-Cyclohexadiene-1; 4-dione; 2-[(2E)-3; 7-Dimethyl-2; 6-octadienyl]-5; 6-dimethoxy-3-methyl- p-Benzoqui; Coenzyme Q2; Q 2; Ubiqui 2; Ubiqui Q2 		None	None	None	7.688	8.24375	7.25775	7.262	8.2005	7.008	8.11275	8.35825	7.184	7.2	7.3515	8.4805	7.414	8.17025	8.521	8.16575	8.20725	8.57775	
317.1572285_MZ	C19H26O4	Un	1.0	None	None	None	None	Ubiquinone-2 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-2 has just 2 isoprene units. Normally in humans it has 10. Ubiquinone-2 is an intermediate in the synthesis of Ubiquionone 10. Ubiquionone is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP.	2; 3-Dimethoxy-5-geranyl-6-methyl-1; 4-benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl- p-Benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl-2; 5-Cyclohexadiene-1; 4-dione; 2-[(2E)-3; 7-Dimethyl-2; 6-octadienyl]-5; 6-dimethoxy-3-methyl- p-Benzoqui; Coenzyme Q2; Q 2; Ubiqui 2; Ubiqui Q2 		None	None	None	3.59425	4.379	3.065	4.854	3.54867	4.908	3.909	5.167	3.6325	5.128	3.4605	2.67125	5.0365	5.554	3.445	3.5375	3.85067	
317.1913864_MZ	C19H26O4	Un	1.0	None	None	None	None	Ubiquinone-2 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-2 has just 2 isoprene units. Normally in humans it has 10. Ubiquinone-2 is an intermediate in the synthesis of Ubiquionone 10. Ubiquionone is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP.	2; 3-Dimethoxy-5-geranyl-6-methyl-1; 4-benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl- p-Benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl-2; 5-Cyclohexadiene-1; 4-dione; 2-[(2E)-3; 7-Dimethyl-2; 6-octadienyl]-5; 6-dimethoxy-3-methyl- p-Benzoqui; Coenzyme Q2; Q 2; Ubiqui 2; Ubiqui Q2 		None	None	None	5.4075	3.572	5.3865	3.0665	3.087	7.5335	5.31267	4.9	4.3165	5.959	2.165	2.2945	4.448	4.99333	2.701	3.95233	
317.1952563_MZ	C20H30O3	Un	1.0	None	None	None	None	Leukotriene A4 or 5-HEPE or Oxymesterone or 12-HEPE or 14,15-EpETE or 15-HEPE or 15-KETE or 17,18-EpETE or 5-KETE or 12-KETE	(+/-)-5-HEPE; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoate; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoic acid; 5-Hepe; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoate; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoic acid; 5-Hydroxyeicosapentaenoate; 5-Hydroxyeicosapentaenoic acid 		None	None	None	5.8315	5.7805	6.416	5.677	3.919	3.781	4.82333	6.6705	4.33167	4.8905	4.40167	3.02333	3.27	3.804	6.781	1.505	2.6895	7.275	
317.2032128_MZ	C20H30O3	Un	1.0	None	None	None	None	Leukotriene A4 or 5-HEPE or Oxymesterone or 12-HEPE or 14,15-EpETE or 15-HEPE or 15-KETE or 17,18-EpETE or 5-KETE or 12-KETE	(+/-)-5-HEPE; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoate; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoic acid; 5-Hepe; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoate; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoic acid; 5-Hydroxyeicosapentaenoate; 5-Hydroxyeicosapentaenoic acid 		None	None	None	6.89625	7.01075	6.91175	5.98325	7.02775	6.443	6.196	6.9825	6.7535	6.601	6.81425	7.09375	5.52525	7.227	6.67325	7.10575	7.37125	7.7105	
317.2055835_MZ	C20H30O3	Un	1.0	None	None	None	None	Leukotriene A4 or 5-HEPE or Oxymesterone or 12-HEPE or 14,15-EpETE or 15-HEPE or 15-KETE or 17,18-EpETE or 5-KETE or 12-KETE	(+/-)-5-HEPE; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoate; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoic acid; 5-Hepe; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoate; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoic acid; 5-Hydroxyeicosapentaenoate; 5-Hydroxyeicosapentaenoic acid 		None	None	None	5.61175	5.88725	6.03875	7.34725	5.69075	7.073	6.36575	6.2795	5.70975	5.9215	6.78625	6.27025	5.05625	6.9295	6.92275	6.57325	7.16775	7.146	
317.2072735_MZ	C20H30O3	Un	1.0	None	None	None	None	Leukotriene A4 or 5-HEPE or Oxymesterone or 12-HEPE or 14,15-EpETE or 15-HEPE or 15-KETE or 17,18-EpETE or 5-KETE or 12-KETE	(+/-)-5-HEPE; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoate; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoic acid; 5-Hepe; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoate; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoic acid; 5-Hydroxyeicosapentaenoate; 5-Hydroxyeicosapentaenoic acid 		None	None	None	6.3735	5.9145	5.771	5.15633	3.498	5.066	9.6545	3.957	5.30167	4.69333	5.79433	4.8415	3.997	4.83167	5.7875	3.339	3.8785	6.9965	
317.2074539_MZ	C20H30O3	Un	1.0	None	None	None	None	Leukotriene A4 or 5-HEPE or Oxymesterone or 12-HEPE or 14,15-EpETE or 15-HEPE or 15-KETE or 17,18-EpETE or 5-KETE or 12-KETE	(+/-)-5-HEPE; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoate; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoic acid; 5-Hepe; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoate; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoic acid; 5-Hydroxyeicosapentaenoate; 5-Hydroxyeicosapentaenoic acid 		None	None	None	2.6775	2.121	4.369	5.12375	3.34233	3.30867	3.28	2.35875	4.1795	3.4305	3.748	1.8765	4.49825	4.18167	1.838	4.139	4.295	
318.1670394_MZ	C20H30O3_circa	Un	1.0	None	None	None	None	Provisional assignment. Leukotriene A4 or 5-HEPE or Oxymesterone or 12-HEPE or 14,15-EpETE or 15-HEPE or 15-KETE or 17,18-EpETE or 5-KETE or 12-KETE	(+/-)-5-HEPE; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoate; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoic acid; 5-Hepe; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoate; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoic acid; 5-Hydroxyeicosapentaenoate; 5-Hydroxyeicosapentaenoic acid 		None	None	None	9.624	8.865	3.6445	3.209	2.476	2.493	6.2	6.7935	7.3915	6.5	5.097	6.164	7.089	
318.6453519_MZ	C20H32O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE	(+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid             		None	None	None	5.117	4.711	4.78375	6.1675	2.801	5.8235	3.32	4.04267	4.69767	4.542	3.379	4.022	3.602	5.3415	
319.0381002_MZ	C20H32O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE	(+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid             		None	None	None	3.254	2.239	2.07633	4.045	4.253	3.7515	3.21167	3.38525	3.1995	4.102	3.495	5.322	4.074	3.45575	2.90133	3.1455	4.32933	
319.0662924_MZ	C20H32O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE	(+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid             		None	None	None	3.755	3.333	6.01275	4.4695	3.507	4.76	3.708	5.226	3.555	4.6955	3.2625	3.81133	3.76533	4.936	6.122	5.244	6.28233	4.99	
319.1225759_MZ	C20H32O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE	(+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid             		None	None	None	6.648	4.7805	8.9105	5.589	4.83525	3.803	9.57575	7.808	4.8795	6.23025	5.8665	4.566	5.892	6.31525	8.3355	6.28533	5.94867	7.5035	
319.1250326_MZ	C20H32O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE	(+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid             		None	None	None	2.892	3.8675	3.08125	2.188	4.05925	2.339	4.515	5.529	2.929	3.01825	3.754	5.1085	3.309	3.60725	4.7705	3.3985	3.2945	4.39925	
319.1303688_MZ	C20H32O3	Un	1.0	None	None	None	None	Putative assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE	(+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid             		None	None	None	5.22125	5.59033	6.294	4.4585	4.62775	5.743	3.16475	5.61175	3.47675	5.056	4.1295	6.53933	6.62525	4.37833	4.287	5.623	3.9115	4.28275	
319.1350973_MZ	C20H32O3	Un	1.0	None	None	None	None	Putative assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE	(+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid             		None	None	None	4.59325	5.418	4.93025	5.12667	6.126	6.557	4.21275	5.06925	4.12775	4.83925	5.63375	5.71425	5.6135	5.2445	4.92825	5.6315	4.31067	5.126	
319.1458070_MZ	C20H32O3	Un	1.0	None	None	None	None	Putative assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE	(+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid             		None	None	None	4.186	4.5565	4.4595	4.18	3.31767	4.713	3.21433	3.6705	3.45967	4.212	4.00867	3.72933	4.56667	3.175	4.7665	3.56233	2.97525	4.28933	
319.1517127_MZ	C20H32O3	Un	1.0	None	None	None	None	Putative assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE	(+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid             		None	None	None	7.417	9.1025	7.2955	8.09725	6.966	8.839	6.659	8.334	7.6835	6.239	6.54475	7.1495	7.54833	7.68525	6.1155	6.9575	5.547	6.95125	
319.1632890_MZ	C20H32O3	Un	1.0	None	None	None	None	Putative assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE	(+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid             		None	None	None	9.80525	10.425	9.22675	9.85	10.0775	9.095	10.0732	9.07275	9.77375	9.822	9.47775	10.316	9.98575	10.1707	9.788	10.0265	10.0772	9.897	
319.1640105_MZ	C20H32O3	Un	1.0	None	None	None	None	Putative assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE	(+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid             		None	None	None	6.15775	6.83375	4.71075	5.3205	7.036	4.691	4.93525	6.3875	5.69325	5.42025	6.586	7.52325	5.863	7.013	7.38025	7.3215	6.92825	7.4645	
319.1915014_MZ	C20H32O3	Un	1.0	None	None	None	None	Putative assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE	(+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid             		None	None	None	6.148	3.13667	6.237	4.59667	5.4995	3.042	5.12	5.972	4.5375	4.344	6.862	6.133	4.5395	5.5925	4.1535	5.206	4.25	4.257	
319.2190947_MZ	C20H32O3	Un	1.0	None	None	None	None	5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE	(+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid             		None	None	None	5.1275	3.547	3.60233	3.99433	2.10433	0.639	5.43125	2.7695	4.36	5.0815	6.1125	3.632	2.932	4.15267	4.8275	3.427	3.89333	
320.1807034_MZ	C15H11ClO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia.	2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027             		None	None	None	4.98125	2.077	3.602	1.90267	2.1895	2.177	3.14625	0.877	2.7715	3.46325	2.838	4.033	2.73167	2.706	3.97033	3.7855	4.476	
321.0686869_MZ	C15H11ClO6	Un	1.0	None	None	None	None	Putative assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia.	2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027             		None	None	None	6.0445	5.86575	5.69625	6.06975	6.40975	6.697	5.4065	5.31	5.21167	5.44167	6.22375	6.73025	6.8805	6.41833	6.31075	5.4955	4.9915	6.708	
321.0820412_MZ	C15H11ClO6	Un	1.0	None	None	None	None	Putative assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia.	2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027             		None	None	None	5.41767	3.3925	8.2855	6.5325	4.729	3.51867	3.16475	4.7815	3.4315	2.587	4.039	3.22267	1.64	6.2835	4.043	5.78	3.3185	
321.0830408_MZ	C15H11ClO6	Un	1.0	None	None	None	None	Putative assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia.	2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027             		None	None	None	8.819	8.09	7.825	8.3025	7.202	6.568	8.169	5.083	7.8415	7.648	8.8055	7.464	6.3985	8.262	9.9175	5.639	5.5225	8.84	
321.0830759_MZ	C15H11ClO6	Un	1.0	None	None	None	None	Putative assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia.	2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027             		None	None	None	5.7565	6.637	5.946	6.2605	5.5075	5.029	6.526	6.3265	6.01	5.623	7.117	5.1685	5.096	6.782	7.5325	4.5995	4.533	7.3735	
321.1381637_MZ	C15H11ClO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia.	2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027             		None	None	None	3.95167	3.293	5.084	4.81767	3.898	4.88367	4.2695	4.2475	4.93067	2.538	5.055	4.283	6.1715	3.13933	5.317	5.576	5.18933	
321.1458709_MZ	C15H11ClO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia.	2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027             		None	None	None	4.9315	6.55875	2.98025	4.311	5.9585	3.441	6.84975	5.4695	5.8385	5.66	5.44725	7.213	5.76925	6.27875	6.3295	5.538	5.54067	6.54625	
321.1467962_MZ	C15H11ClO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia.	2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027             		None	None	None	5.92	5.97325	6.63325	5.7425	6.68675	6.509	5.528	6.791	5.36775	5.409	6.028	6.97575	6.72125	5.0865	5.95925	5.9155	5.607	6.4525	
321.1710266_MZ	C15H11ClO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia.	2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027             		None	None	None	3.8815	2.8	3.148	4.5935	3.66767	1.3415	1.669	3.1225	3.6455	3.64133	3.49467	5.2015	3.60733	2.639	
321.1750619_MZ	C15H11ClO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia.	2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027             		None	None	None	4.678	5.0385	5.13725	5.61733	5.848	6.082	5.69075	5.29525	5.46133	5.848	6.02625	5.60833	6.4625	6.87825	5.7535	5.825	6.4255	
321.1778725_MZ	C15H11ClO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia.	2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027             		None	None	None	10.7052	10.9712	10.6938	10.6173	11.1342	10.64	10.955	10.7245	10.8108	10.2493	11.0183	11.0487	10.2478	11.2262	11.279	11.2185	11.0025	11.2817	
321.2051774_MZ	C15H11ClO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia.	2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027             		None	None	None	6.1105	7.551	4.367	3.97933	4.1665	3.241	2.853	4.0055	5.5425	4.15	4.85	2.087	2.288	6.729	5.465	
321.2070091_MZ	C15H11ClO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia.	2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027             		None	None	None	4.363	4.608	4.575	2.869	0.825	6.4175	2.741	5.893	1.958	3.85733	3.91	5.4205	5.991	
321.2141699_MZ	C15H11ClO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia.	2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027             		None	None	None	4.7215	5.136	3.51367	4.73375	3.032	3.879	4.925	4.3765	4.98567	3.3335	3.5985	4.3335	3.57825	3.99167	3.788	3.176	4.14	1.928	
322.1140240_MZ	C9H14N3O8P	Un	1.0	None	None	None	None	Putative assignment. Cytidine monophosphate or Cytidine 2'-phosphate	5'-CMP; 5-Cytidylate; 5-Cytidylic acid; CMP; Cytidine 5'-monophosphate; Cytidine 5'-monophosphorate; Cytidine 5'-monophosphoric acid; Cytidine 5'-phosphate; Cytidine 5'-phosphorate; Cytidine 5'-phosphoric acid; Cytidine mono(dihydrogen phosphate); Cytidine monophosphate; Cytidylate; Cytidylic acid 		None	None	None	5.84833	5.06675	7.641	5.068	6.702	7.042	4.25025	5.10025	3.79067	5.859	4.59725	5.54867	5.38425	4.034	7.2565	5.6	7.05133	5.283	
322.1337585_MZ	C9H14N3O8P	Un	1.0	None	None	None	None	Putative assignment. Cytidine monophosphate or Cytidine 2'-phosphate	5'-CMP; 5-Cytidylate; 5-Cytidylic acid; CMP; Cytidine 5'-monophosphate; Cytidine 5'-monophosphorate; Cytidine 5'-monophosphoric acid; Cytidine 5'-phosphate; Cytidine 5'-phosphorate; Cytidine 5'-phosphoric acid; Cytidine mono(dihydrogen phosphate); Cytidine monophosphate; Cytidylate; Cytidylic acid 		None	None	None	5.82767	5.46775	6.793	5.90675	6.723	6.842	4.35933	6.301	5.61125	6.2435	5.52725	6.33	6.42833	6.11533	5.933	4.55275	5.87975	6.20625	
322.1713834_MZ	C9H14N3O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Cytidine monophosphate or Cytidine 2'-phosphate	5'-CMP; 5-Cytidylate; 5-Cytidylic acid; CMP; Cytidine 5'-monophosphate; Cytidine 5'-monophosphorate; Cytidine 5'-monophosphoric acid; Cytidine 5'-phosphate; Cytidine 5'-phosphorate; Cytidine 5'-phosphoric acid; Cytidine mono(dihydrogen phosphate); Cytidine monophosphate; Cytidylate; Cytidylic acid 		None	None	None	4.2745	5.387	2.36167	3.7975	5.59867	5.633	3.05325	4.05225	4.9555	4.9065	2.97875	5.42433	4.375	4.02025	3.81	3.74925	5.363	4.5985	
322.9724484_MZ	C9H13N2O9P	Un	1.0	None	None	None	None	Putative assignment. Uridine 5'-monophosphate or Pseudouridine 5'-phosphate or Uridine 2'-phosphate	5'-UMP; UMP; Uridine 5'-monophosphate; Uridine 5'-phosphate; Uridine 5'-phosphorate; Uridine 5'-phosphoric acid; Uridine mono(dihydrogen phosphate); Uridine monophosphate; Uridine phosphate; Uridine-5'-monophosphate; Uridylic acid            		None	None	None	0.017	2.036	4.457	0.1	2.597	2.665	3.02333	2.817	3.66	2.895	3.46	5.072	2.364	2.3995	4.09	4.101	2.1675	
323.0809218_MZ	C13H25O7P	Un	1.0	None	None	None	None	Putative assignment. DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts.	1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate		None	None	None	8.489	7.19375	7.2515	6.72575	8.23675	8.216	8.56	8.10525	7.971	6.269	6.45025	8.08525	7.38967	8.63025	7.15325	9.0075	7.4195	7.8175	
323.1185365_MZ	C13H25O7P	Un	1.0	None	None	None	None	DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts.	1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate		None	None	None	4.8355	4.219	6.16275	5.12	4.4045	6.456	5.80175	5.606	4.83967	4.983	3.87833	4.46867	4.0515	4.9965	4.92767	4.3425	4.05925	4.686	
323.1230642_MZ	C13H25O7P	Un	1.0	None	None	None	None	DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts.	1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate		None	None	None	5.60175	5.465	8.36625	8.5425	5.77367	5.466	6.8925	6.30525	4.55975	8.34833	5.45067	6.90025	5.4885	5.75333	3.67525	4.3945	5.50075	5.411	
323.1244817_MZ	C13H25O7P	Un	1.0	None	None	None	None	DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts.	1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate		None	None	None	8.49425	8.867	7.36625	7.7505	8.91225	7.417	8.315	7.48	8.1425	8.36175	7.7985	8.958	8.48875	8.18175	8.078	8.00775	7.588	8.16375	
323.1330066_MZ	C13H25O7P	Un	1.0	None	None	None	None	DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts.	1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate		None	None	None	5.799	5.227	7.2275	6.17825	6.03767	3.919	6.83575	5.7675	5.40775	7.562	5.771	6.0415	5.66067	5.86275	3.7575	5.629	6.5065	6.6165	
323.1513812_MZ	C13H25O7P	Un	1.0	None	None	None	None	DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts.	1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate		None	None	None	8.4415	8.166	7.88925	8.2305	7.9895	8.599	7.5275	7.457	7.4305	7.848	7.73975	8.07375	7.8485	7.599	7.83325	8.5015	7.887	7.553	
323.1527696_MZ	C13H25O7P	Un	1.0	None	None	None	None	DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts.	1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate		None	None	None	4.4625	4.972	3.24067	4.60333	4.08333	3.767	4.0485	4.65875	3.79667	4.9125	4.484	4.852	4.931	3.9285	4.3765	4.6145	4.871	4.0375	
323.1573203_MZ	C13H25O7P	Un	1.0	None	None	None	None	DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts.	1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate		None	None	None	7.222	6.37075	5.9745	6.30325	7.15925	7.274	8.5615	7.26625	7.215	7.166	7.15375	7.4345	7.4625	7.647	7.6835	6.10375	6.43925	7.68075	
323.1601887_MZ	C13H25O7P	Un	1.0	None	None	None	None	Putative assignment. DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts.	1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate		None	None	None	3.3805	3.6265	1.7785	3.1145	5.05767	3.137	4.0185	3.406	2.81367	3.711	4.995	3.92567	4.31575	5.0555	3.194	4.7835	4.79475	
323.1602745_MZ	C13H25O7P	Un	1.0	None	None	None	None	Putative assignment. DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts.	1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate		None	None	None	4.58625	5.26175	2.3685	3.35667	5.45875	3.098	4.90725	5.04325	4.05575	3.935	4.541	5.46775	4.24125	5.486	5.94025	4.6795	4.31375	6.1035	
323.1808528_MZ	C19H28O3	Un	1.0	None	None	None	None	3a,16b-Dihydroxyandrostenone or 16-Oxoandrostenediol or 3a,16a-Dihydroxyandrostenone or 16a-Hydroxydehydroisoandrosterone or 3a,16-Dihydroxyandrostenone or 7a-Hydroxytestosterone or 7a-Hydroxydehydroepiandrosterone or 7b-Hydroxydehydroepiandrosterone or 11-Ketoetiocholanolone or 6beta-Hydroxytestosterone or 19-Hydroxytestosterone or 11beta-Hydroxytestosterone or 2beta-Hydroxytestosterone	3a; 16b-Dihydroxyandroste                 		None	None	None	9.1745	5.042	5.89933	8.22933	6.81033	9.484	6.42467	7.08225	4.59	8.44	8.8675	5.94233	6.508	3.32267	5.5265	5.0695	5.594	3.74067	
323.2204786_MZ	C19H28O3	Un	1.0	None	None	None	None	3a,16b-Dihydroxyandrostenone or 16-Oxoandrostenediol or 3a,16a-Dihydroxyandrostenone or 16a-Hydroxydehydroisoandrosterone or 3a,16-Dihydroxyandrostenone or 7a-Hydroxytestosterone or 7a-Hydroxydehydroepiandrosterone or 7b-Hydroxydehydroepiandrosterone or 11-Ketoetiocholanolone or 6beta-Hydroxytestosterone or 19-Hydroxytestosterone or 11beta-Hydroxytestosterone or 2beta-Hydroxytestosterone	3a; 16b-Dihydroxyandroste                 		None	None	None	6.7015	6.81475	6.37225	6.90675	6.17125	7.021	6.09625	5.85325	5.6595	5.71325	5.5765	6.6785	5.49825	5.59825	6.25175	6.635	6.25	5.871	
323.6259376_MZ	C19H28O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 3a,16b-Dihydroxyandrostenone or 16-Oxoandrostenediol or 3a,16a-Dihydroxyandrostenone or 16a-Hydroxydehydroisoandrosterone or 3a,16-Dihydroxyandrostenone or 7a-Hydroxytestosterone or 7a-Hydroxydehydroepiandrosterone or 7b-Hydroxydehydroepiandrosterone or 11-Ketoetiocholanolone or 6beta-Hydroxytestosterone or 19-Hydroxytestosterone or 11beta-Hydroxytestosterone or 2beta-Hydroxytestosterone	3a; 16b-Dihydroxyandroste                 		None	None	None	6.72625	8.34633	6.1655	5.71767	7.912	5.02	8.3535	4.89775	5.46475	6.143	5.73925	7.7115	6.7715	6.737	6.17367	6.96133	7.098	7.43433	
324.0013208_MZ	C11H19NO10	Un	1.0	None	None	None	None	Putative assignment. N-Glycolylneuraminic acid (Neu5Gc) is a widely expressed sialic acid found in most mammalian cells. Although humans are genetically deficient in producing Neu5Gc, small amounts are present in human cells and biofluids. Humans cannot synthesize Neu5Gc because the human gene CMAH is irreversibly mutated, though it is found in apes. This loss of the CMAH gene was estimated to have occurred two to three million years ago, just before the emergence of the genus Homo. A dietary origin of Neu5Gc was suggested by human volunteer studies. These trace amounts of Neu5Gc were determined to come from the consumption of animals in the human diet (i.e. red meats such as lamb, pork, and beef). Neu5Gc can also be found in dairy products, but to a lesser extent. Neu5Gc is not found in poultry and is found in only trace amounts in fish (Wikipedia).	3; 5-Dideoxy-5-((hydroxyacetyl)amino)-D-glycero-D-galacto-2-Nonulosonate; 3; 5-Dideoxy-5-((hydroxyacetyl)amino)-D-glycero-D-galacto-2-Nonulosonic acid; GcNeu; N-Glycoloyl-neuraminate; N-Glycoloylneuraminate; N-Glycoloylneuraminic acid; N-Glycolyl-5-neuraminate; N-Glycolyl-5-neuraminic acid; N-Glycolylneuraminate; N-Glycolylneuraminic acid; NGNA            		None	None	None	7.076	4.8565	6.437	2.358	3.079	2.017	4.412	2.2935	3.682	3.463	5.067	3.916	2.808	3.366	
324.0234161_MZ	C11H19NO10	Un	1.0	None	None	None	None	Putative assignment. N-Glycolylneuraminic acid (Neu5Gc) is a widely expressed sialic acid found in most mammalian cells. Although humans are genetically deficient in producing Neu5Gc, small amounts are present in human cells and biofluids. Humans cannot synthesize Neu5Gc because the human gene CMAH is irreversibly mutated, though it is found in apes. This loss of the CMAH gene was estimated to have occurred two to three million years ago, just before the emergence of the genus Homo. A dietary origin of Neu5Gc was suggested by human volunteer studies. These trace amounts of Neu5Gc were determined to come from the consumption of animals in the human diet (i.e. red meats such as lamb, pork, and beef). Neu5Gc can also be found in dairy products, but to a lesser extent. Neu5Gc is not found in poultry and is found in only trace amounts in fish (Wikipedia).	3; 5-Dideoxy-5-((hydroxyacetyl)amino)-D-glycero-D-galacto-2-Nonulosonate; 3; 5-Dideoxy-5-((hydroxyacetyl)amino)-D-glycero-D-galacto-2-Nonulosonic acid; GcNeu; N-Glycoloyl-neuraminate; N-Glycoloylneuraminate; N-Glycoloylneuraminic acid; N-Glycolyl-5-neuraminate; N-Glycolyl-5-neuraminic acid; N-Glycolylneuraminate; N-Glycolylneuraminic acid; NGNA            		None	None	None	4.84275	3.9755	4.2755	4.27025	4.60175	4.018	1.89933	4.56075	4.454	4.25425	4.27567	5.231	4.19575	5.30875	5.268	5.38925	4.5765	5.6935	
324.2164709_MZ	C11H19NO10_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Glycolylneuraminic acid (Neu5Gc) is a widely expressed sialic acid found in most mammalian cells. Although humans are genetically deficient in producing Neu5Gc, small amounts are present in human cells and biofluids. Humans cannot synthesize Neu5Gc because the human gene CMAH is irreversibly mutated, though it is found in apes. This loss of the CMAH gene was estimated to have occurred two to three million years ago, just before the emergence of the genus Homo. A dietary origin of Neu5Gc was suggested by human volunteer studies. These trace amounts of Neu5Gc were determined to come from the consumption of animals in the human diet (i.e. red meats such as lamb, pork, and beef). Neu5Gc can also be found in dairy products, but to a lesser extent. Neu5Gc is not found in poultry and is found in only trace amounts in fish (Wikipedia).	3; 5-Dideoxy-5-((hydroxyacetyl)amino)-D-glycero-D-galacto-2-Nonulosonate; 3; 5-Dideoxy-5-((hydroxyacetyl)amino)-D-glycero-D-galacto-2-Nonulosonic acid; GcNeu; N-Glycoloyl-neuraminate; N-Glycoloylneuraminate; N-Glycoloylneuraminic acid; N-Glycolyl-5-neuraminate; N-Glycolyl-5-neuraminic acid; N-Glycolylneuraminate; N-Glycolylneuraminic acid; NGNA            		None	None	None	5.099	2.6615	6.4925	3.492	0.805	2.74567	5.39867	4.1175	2.449	2.39	2.088	1.985	3.2985	1.911	1.311	2.846	
325.0070432_MZ	C9H11N2O8P	Un	1.0	None	None	None	None	Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1.	1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate		None	None	None	3.036	4.8065	6.4015	2.681	3.61575	2.5065	3.1015	4.98725	2.9335	5.57833	4.296	6.45967	4.90367	4.0555	
325.0419922_MZ	C9H11N2O8P	Un	1.0	None	None	None	None	Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1.	1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate		None	None	None	4.588	5.106	3.078	4.741	5.135	4.46567	5.3135	4.942	5.1105	4.90867	4.96767	4.5425	4.707	5.31067	5.87	5.367	5.99975	
325.0696043_MZ	C9H11N2O8P	Un	1.0	None	None	None	None	Putative assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1.	1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate		None	None	None	5.25325	4.2955	5.537	3.41667	2.8975	3.628	3.8585	3.14467	5.04267	4.12775	3.201	4.98867	2.9695	3.92	4.23975	6.308	3.83	3.181	
325.0791489_MZ	C9H11N2O8P	Un	1.0	None	None	None	None	Putative assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1.	1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate		None	None	None	3.7545	3.332	2.064	3.3915	4.28833	5.886	3.44	1.099	1.295	2.569	4.1395	3.4265	1.449	3.84533	4.1635	4.972	
325.1388015_MZ	C9H11N2O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1.	1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate		None	None	None	4.1925	4.27233	1.0095	2.443	1.535	1.914	2.452	5.502	0.906	2.084	5.10233	4.724	1.752	
325.1579159_MZ	C9H11N2O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1.	1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate		None	None	None	9.04025	9.352	8.6455	8.60975	9.344	8.791	9.18425	8.2295	8.96225	9.014	8.56875	9.27725	9.15925	8.82925	8.744	8.80025	8.874	8.69925	
325.1591099_MZ	C9H11N2O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1.	1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate		None	None	None	6.797	6.461	5.272	5.30725	5.65375	10.001	6.178	6.33	5.646	6.437	7.992	5.60167	6.28375	6.683	7.90075	5.0555	6.439	5.9535	
325.1845450_MZ	C9H11N2O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1.	1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate		None	None	None	9.85725	9.16025	9.45375	8.9365	9.26275	10.124	9.0985	10.068	8.77025	9.00175	9.327	10.1805	8.56375	8.891	9.45275	10.4032	9.04625	9.507	
325.1954657_MZ	C9H11N2O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1.	1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate		None	None	None	8.8925	8.83425	8.352	8.49525	8.1975	8.629	8.678	8.60475	8.46	8.27225	8.99075	8.4525	7.64375	8.4215	8.61275	9.078	8.3	8.77225	
325.2148019_MZ	C9H11N2O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1.	1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate		None	None	None	9.771	9.302	8.88375	8.752	9.456	9.934	9.61	9.392	9.8535	8.82825	9.18525	9.3585	8.99175	8.68875	8.81925	9.99575	9.90075	9.503	
325.2196261_MZ	C9H11N2O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1.	1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate		None	None	None	1.4545	1.05225	2.737	1.982	2.04767	4.344	5.41625	4.09625	5.19925	3.6615	2.093	1.41533	2.90467	1.99533	2.929	4.07325	4.93267	3.24225	
326.0391646_MZ	C19H21N3O_circa	Un	1.0	None	None	None	None	Provisional assignment. Zolpidem (sold under the brand names Ambien, Ambien CR, Stilnox, and Sublinox) is a prescription medication used for the treatment of insomnia, as well as some brain disorders. It is a short-acting nonbenzodiazepine hypnotic of the imidazopyridine class that potentiates gamma-aminobutyric acid (GABA), an inhibitory neurotransmitter, by binding to GABAA receptors at the same location as benzodiazepines. It works quickly (usually within 15 minutes) and has a short half-life (two to three hours). Zolpidem has not adequately demonstrated effectiveness in maintaining sleep (unless delivered in a controlled-release form); however, it is effective in initiating sleep. Some users take zolpidem recreationally for these side effects. However, it may be less common than benzodiazepine abuse. Zolpidem can become addictive if taken for extended periods of time, due to dependence on its ability to put one to sleep or to the euphoria it can sometimes produce.	Ambien; Hypnogen; Myslee; Stilnoct; Stilnox; Zolpidem Ambien; Zolpidem tartrate              		None	None	None	8.2545	8.01525	7.74825	8.0705	8.5755	7.958	5.70033	7.174	6.82325	7.9865	7.017	8.38	8.28775	8.42375	6.49825	8.12675	8.173	6.56925	
326.1717866_MZ	C19H21N3O	Un	1.0	None	None	None	None	Zolpidem (sold under the brand names Ambien, Ambien CR, Stilnox, and Sublinox) is a prescription medication used for the treatment of insomnia, as well as some brain disorders. It is a short-acting nonbenzodiazepine hypnotic of the imidazopyridine class that potentiates gamma-aminobutyric acid (GABA), an inhibitory neurotransmitter, by binding to GABAA receptors at the same location as benzodiazepines. It works quickly (usually within 15 minutes) and has a short half-life (two to three hours). Zolpidem has not adequately demonstrated effectiveness in maintaining sleep (unless delivered in a controlled-release form); however, it is effective in initiating sleep. Some users take zolpidem recreationally for these side effects. However, it may be less common than benzodiazepine abuse. Zolpidem can become addictive if taken for extended periods of time, due to dependence on its ability to put one to sleep or to the euphoria it can sometimes produce.	Ambien; Hypnogen; Myslee; Stilnoct; Stilnox; Zolpidem Ambien; Zolpidem tartrate              		None	None	None	7.706	7.11733	7.52375	6.64325	7.19125	9.291	9.38475	8.2175	9.691	8.63175	8.505	6.91775	8.58075	7.9745	7.70825	7.2725	6.03125	7.184	
327.0042123_MZ	C22H32O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia).	4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent 		None	None	None	4.52	4.182	3.93533	1.64967	2.949	3.849	2.33175	4.662	4.369	4.2315	4.577	3.599	3.65433	
327.0536302_MZ	C22H32O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia).	4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent 		None	None	None	5.51425	3.79875	8.304	6.24025	4.24325	7.113	6.17167	5.28175	4.802	5.7775	4.41525	7.02125	4.5115	4.499	4.44125	5.9315	6.677	4.3845	
327.0828748_MZ	C22H32O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia).	4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent 		None	None	None	2.05	5.87	5.38	4.692	4.276	4.00425	4.54333	1.887	6.24133	5.9655	
327.0865492_MZ	C22H32O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia).	4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent 		None	None	None	7.30267	7.81475	6.675	7.8975	8.86267	8.925	8.695	6.72275	8.618	8.2085	10.008	9.09925	8.478	7.8705	5.84425	7.7125	8.337	6.812	
327.1128334_MZ	C22H32O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia).	4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent 		None	None	None	4.69	6.22825	5.51175	6.3095	6.559	4.939	7.228	5.54275	6.0935	6.1275	5.2715	5.8435	6.73575	6.43425	5.67475	6.30225	6.14625	5.88125	
327.1563436_MZ	C22H32O2	Un	1.0	None	None	None	None	Putative assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia).	4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent 		None	None	None	5.9125	2.226	2.641	4.1495	6.461	3.831	6.551	4.9585	5.199	3.813	6.6765	2.181	7.011	
327.1672743_MZ	C22H32O2	Un	1.0	None	None	None	None	Putative assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia).	4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent 		None	None	None	10.2015	7.662	0.2345	4.509	6.615	5.7815	7.6275	4.416	5.811	5.00167	
327.1721032_MZ	C22H32O2	Un	1.0	None	None	None	None	Putative assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia).	4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent 		None	None	None	9.44225	10.3173	9.62725	9.7505	10.5872	9.792	9.1745	9.1775	9.616	9.23725	9.43775	10.251	9.20425	9.8665	9.37175	10.5942	10.1692	9.50225	
327.1725759_MZ	C22H32O2	Un	1.0	None	None	None	None	Putative assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia).	4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent 		None	None	None	8.68	9.80025	8.25225	8.18325	9.84675	9.05	8.52825	8.442	9.037	8.19225	8.88675	9.32475	8.32925	9.072	8.905	9.0555	8.75525	9.04575	
327.2161699_MZ	C22H32O2	Un	1.0	None	None	None	None	Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia).	4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent 		None	None	None	7.2715	7.21525	6.708	6.4155	7.4125	8.08	8.02125	7.4645	7.64325	6.67725	7.21475	7.069	7.088	6.864	6.96775	7.797	7.39125	7.21125	
327.2172286_MZ	C22H32O2	Un	1.0	None	None	None	None	Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia).	4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent 		None	None	None	5.403	6.6315	6.05167	5.447	4.464	4.913	7.28767	5.86433	6.7635	5.825	7.20667	4.6475	3.08825	6.5285	5.65825	3.2835	5.669	7.47567	
327.2173422_MZ	C22H32O2	Un	1.0	None	None	None	None	Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia).	4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent 		None	None	None	6.4065	5.3395	7.332	4.26467	3.3915	5.43	6.084	4.344	5.1975	6.029	3.854	1.49	3.967	5.459	2.915	5.164	6.273	
327.2261479_MZ	C22H32O2	Un	1.0	None	None	None	None	Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia).	4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent 		None	None	None	6.90775	7.107	6.77275	4.7475	7.2745	8.336	6.11525	7.4555	7.17375	5.88475	6.9525	6.5245	6.051	6.30325	6.074	7.5795	7.2585	7.04775	
327.2307909_MZ	C22H32O2	Un	1.0	None	None	None	None	Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia).	4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent 		None	None	None	11.4052	11.1882	10.211	9.6	11.398	12.254	11.432	11.3895	11.6895	9.853	11.2268	10.9032	10.9893	10.2413	10.2308	11.707	11.2965	11.177	
327.2327650_MZ	C22H32O2	Un	1.0	None	None	None	None	Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia).	4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent 		None	None	None	6.33233	7.10375	7.14967	7.00125	6.85675	5.474	5.39975	7.6655	5.9915	5.53725	6.012	8.03	4.41375	5.98125	4.18933	8.22875	7.727	5.09875	
327.2900999_MZ	C22H32O2	Un	1.0	None	None	None	None	Putative assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia).	4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent 		None	None	None	5.729	5.97775	4.58567	3.185	6.11275	3.442	5.38	4.75275	3.86625	5.19175	7.16733	5.27025	3.06833	4.871	4.82775	6.024	5.199	
327.6207150_MZ	C22H32O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia).	4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent 		None	None	None	6.146	5.39925	4.864	3.8865	6.8285	7.858	3.8135	5.28867	4.55275	5.628	6.9	6.078	4.10025	4.8035	4.65767	3.99233	6.2415	
328.1272974_MZ	C10H12N5O6P	Un	1.0	None	None	None	None	Putative assignment. Cyclic AMP or Adenosine 2',3'-cyclic phosphate	3'5'-Cyclic AMP; 6-(6-Amino-9H-purin-9-yl)tetrahydro-4H-furo[3; 2-D][1; 3; 2]dioxaphosphinine-2; 7-diol 2-oxide; Acrasin; Adenosine 3'; 5'-cyclic monophosphate; Adenosine 3'; 5'-cyclic phosphate; Adenosine 3'; 5'-cyclophosphate; Adenosine 3'; 5'-monophosphate; Adenosine 3; 5'-cyclic monophosphorate; Adenosine 3; 5'-cyclic monophosphoric acid; Adenosine cyclic monophosphate; Adenosine cyclic-monophosphate; Adenosine-cyclic-phosphate; Adenosine-cyclic-phosphoric-acid; cAMP; Cyclic 3'; 5'-adenylate; Cyclic 3'; 5'-adenylic acid; Cyclic 3'; 5'-AMP; Cyclic adenosine 3'; 5'-phosphate; Cyclic AMP        		None	None	None	10.0085	10.418	9.6175	9.1835	10.593	9.401	9.9055	9.21775	9.731	9.673	9.6795	10.5028	9.96025	9.92675	9.7775	9.87025	9.4925	9.768	
328.1516086_MZ	C17H31NO5	Un	1.0	None	None	None	None	Putative assignment. 6-Keto-decanoylcarnitine	0		None	None	None	3.713	2.088	5.48675	3.157	2.34133	4.1815	2.393	5.3995	3.47	3.842	4.089	3.679	6.00033	4.025	4.732	5.379	
328.1809322_MZ	C17H31NO5	Un	1.0	None	None	None	None	6-Keto-decanoylcarnitine	0		None	None	None	5.817	5.3585	6.571	6.12367	4.37267	5.435	5.22567	4.45525	4.95867	5.1815	5.95933	4.96867	5.4085	4.054	5.631	4.1075	4.595	4.28633	
328.1843270_MZ	C17H31NO5	Un	1.0	None	None	None	None	6-Keto-decanoylcarnitine	0		None	None	None	6.36325	5.525	5.92625	5.703	5.664	5.035	6.946	5.53075	5.2075	5.699	4.82267	5.366	5.45525	5.50725	5.3955	4.961	5.5445	5.11	
328.2173875_MZ	C17H31NO5	Un	1.0	None	None	None	None	6-Keto-decanoylcarnitine	0		None	None	None	2.071	1.2345	4.62567	0.058	3.602	4.343	2.47367	4.267	3.36233	3.36625	2.847	0.8325	3.01167	3.7135	0.283	2.4155	5.11875	
328.2196886_MZ	C17H31NO5	Un	1.0	None	None	None	None	6-Keto-decanoylcarnitine	0		None	None	None	5.2815	3.75133	7.626	2.9205	4.66775	5.853	4.7745	5.53775	6.32375	6.12275	3.7095	5.12125	5.36575	5.4865	4.132	5.685	7.06775	
328.6245760_MZ	C5H12O11P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Ribose 1,5-bisphosphate (Rib-1,5-P2), a newly discovered activator of phosphofructokinase. It forms rapidly during the initiation of glycolytic flux and disappears within 20 s/ Ribose 1,5-bisphosphate is a potent regulator of the fructose 6-phosphate/fructose 1,6-bisphosphate cycle in the liver. Ribose 1,5-bisphosphate is a substrate for Ribose 1,5-bisphosphate phosphokinase (EC 2.7.4.23), an enzyme that catalyzes the chemical reaction. ATP + ribose 1,5-bisphosphate <-> ADP + 5-phospho-alpha-D-ribose 1-diphosphate.	D-Ribose 1; 5-diphosphate; Rib-1; 5-P2		None	None	None	7.399	7.7855	5.943	5.98167	8.34825	5.039	8.9095	4.892	5.8095	6.43475	5.43675	8.09025	7.6565	6.59275	5.93975	6.49767	7.35067	6.214	
329.0093029_MZ	C10H11N4O7P	Un	1.0	None	None	None	None	Inosine-2&#8242;,3&#8242;-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. 2',3' cyclic IMP is a substrate for 2',3'-cyclic-nucleotide 3'-phosphodiesterase (EC 3.1.4.37). This enzyme (also called CNP) catalyzes the chemical reaction: nucleoside 2',3'-cyclic phosphate + H2O <-> nucleoside 2'-phosphate. CNP is a myelin-associated enzyme that makes up 4% of total CNS myelin protein, and is thought to undergo significant age-associated changes. The absence of CNP causes axonal swelling and neuronal degeneration. The biological role of cyclic 2',3' monophosphates is not clear, although it is thought to have something to do with neuronal stasis or development.	2'; 3' Cyclic IMP; Inosine cyclic 2'; 3'-(hydrogen phosphate); Inosine cyclic 2'; 3'-monophosphate; Inosine cyclic 2; 3 monophosphate; Inosine cyclic-2'; 3'-monophosphate               		None	None	None	1.445	4.98733	3.522	1.1825	3.971	0.9525	3.37733	3.652	0.258	2.89867	3.59133	1.635	5.265	1.6415	4.267	5.012	
329.0315912_MZ	C10H11N4O7P	Un	1.0	None	None	None	None	Inosine-2&#8242;,3&#8242;-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. 2',3' cyclic IMP is a substrate for 2',3'-cyclic-nucleotide 3'-phosphodiesterase (EC 3.1.4.37). This enzyme (also called CNP) catalyzes the chemical reaction: nucleoside 2',3'-cyclic phosphate + H2O <-> nucleoside 2'-phosphate. CNP is a myelin-associated enzyme that makes up 4% of total CNS myelin protein, and is thought to undergo significant age-associated changes. The absence of CNP causes axonal swelling and neuronal degeneration. The biological role of cyclic 2',3' monophosphates is not clear, although it is thought to have something to do with neuronal stasis or development.	2'; 3' Cyclic IMP; Inosine cyclic 2'; 3'-(hydrogen phosphate); Inosine cyclic 2'; 3'-monophosphate; Inosine cyclic 2; 3 monophosphate; Inosine cyclic-2'; 3'-monophosphate               		None	None	None	4.35475	4.26933	7.96375	6.5305	3.048	8.039	5.20467	4.87725	4.4725	5.11	5.52267	6.124	4.35375	6.797	4.57133	5.356	6.25475	4.05925	
329.0673482_MZ	C10H11N4O7P	Un	1.0	None	None	None	None	Putative assignment. Inosine-2&#8242;,3&#8242;-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. 2',3' cyclic IMP is a substrate for 2',3'-cyclic-nucleotide 3'-phosphodiesterase (EC 3.1.4.37). This enzyme (also called CNP) catalyzes the chemical reaction: nucleoside 2',3'-cyclic phosphate + H2O <-> nucleoside 2'-phosphate. CNP is a myelin-associated enzyme that makes up 4% of total CNS myelin protein, and is thought to undergo significant age-associated changes. The absence of CNP causes axonal swelling and neuronal degeneration. The biological role of cyclic 2',3' monophosphates is not clear, although it is thought to have something to do with neuronal stasis or development.	2'; 3' Cyclic IMP; Inosine cyclic 2'; 3'-(hydrogen phosphate); Inosine cyclic 2'; 3'-monophosphate; Inosine cyclic 2; 3 monophosphate; Inosine cyclic-2'; 3'-monophosphate               		None	None	None	5.108	6.098	4.61	4.963	4.777	5.81	2.962	5.2695	2.92567	3.72425	4.014	4.44233	2.76633	2.985	0.152	6.6435	5.0745	2.625	
329.1029047_MZ	C16H26O7	Un	1.0	None	None	None	None	Putative assignment. Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia).	Picrocrocin                 		None	None	None	5.54575	6.718	6.0085	6.3595	5.78375	5.988	6.887	6.89625	5.143	6.1295	7.457	8.187	6.301	6.30467	5.73833	7.067	7.0375	5.4815	
329.1030722_MZ	C16H26O7	Un	1.0	None	None	None	None	Putative assignment. Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia).	Picrocrocin                 		None	None	None	5.87	5.31767	5.4555	6.693	5.7725	5.429	5.135	7.568	6.897	6.09	7.165	4.431	5.465	6.981	8.126	5.3285	5.385	7.3775	
329.1031009_MZ	C16H26O7	Un	1.0	None	None	None	None	Putative assignment. Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia).	Picrocrocin                 		None	None	None	7.196	7.56825	9.9655	8.087	9.93267	9.502	6.9875	7.90375	7.23433	9.188	7.54067	8.38025	10.053	6.2775	8.42733	8.13925	7.01567	6.82525	
329.1031038_MZ	C16H26O7	Un	1.0	None	None	None	None	Putative assignment. Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia).	Picrocrocin                 		None	None	None	10.668	11.581	7.136	8.2515	10.1667	9.545	11.8545	8.54225	7.2415	10.21	4.74725	6.3835	8.20275	10.192	8.59	7.2795	
329.1032409_MZ	C16H26O7	Un	1.0	None	None	None	None	Putative assignment. Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia).	Picrocrocin                 		None	None	None	8.848	10.392	7.993	8.7145	8.45867	8.785	6.79167	6.99425	4.8865	8.647	10.574	7.27725	9.2685	8.6645	6.96433	7.72933	6.27333	7.11867	
329.1036773_MZ	C16H26O7	Un	1.0	None	None	None	None	Putative assignment. Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia).	Picrocrocin                 		None	None	None	5.34033	5.306	3.854	5.44	6.26067	5.848	6.3435	6.3005	5.179	5.494	6.708	3.60825	2.6505	7.421	7.153	3.64633	5.4735	7.9855	
329.1467070_MZ	C16H26O7	Un	1.0	None	None	None	None	Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia).	Picrocrocin                 		None	None	None	8.23325	8.77675	8.318	8.309	8.7065	7.885	8.79375	8.16275	8.29075	8.2895	8.49075	8.78975	8.464	8.692	8.995	8.1595	8.27175	9.095	
329.1761161_MZ	C16H26O7	Un	1.0	None	None	None	None	Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia).	Picrocrocin                 		None	None	None	5.54033	5.126	4.58333	3.88667	5.294	5.212	4.70167	4.7015	4.37875	6.623	5.65125	4.5125	4.903	4.0745	5.3575	3.898	4.4025	5.88725	
329.1781033_MZ	C16H26O7	Un	1.0	None	None	None	None	Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia).	Picrocrocin                 		None	None	None	4.06867	3.7145	5.08925	4.77	3.94233	3.422	3.744	4.289	3.66467	5.9065	5.17025	3.02867	5.58825	4.10967	3.94675	4.2745	4.764	5.546	
329.1853198_MZ	C16H26O7	Un	1.0	None	None	None	None	Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia).	Picrocrocin                 		None	None	None	4.414	4.0625	6.0295	3.838	4.412	5.266	4.99667	4.43175	4.328	3.975	4.9895	4.12575	2.975	5.00575	4.25525	5.074	4.44367	4.54825	
329.2076061_MZ	C18H34O5	Un	1.0	None	None	None	None	9,12,13-TriHOME or 9,10,13-TriHOME	(11E)-9; 10; 13-Trihydroxyoctadec-11-enoate; (11E)-9; 10; 13-Trihydroxyoctadec-11-enoic acid; (E)-9; 10; 13-Trihydroxy-11-octadecenoate; (E)-9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxy-11-octadecenoate; 9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxyoctadec-11-enoate; 9; 10; 13-Trihydroxyoctadec-11-enoic acid 		None	None	None	3.04	2.8415	2.85	2.6635	3.382	6.7445	4.532	4.899	4.127	4.848	3.047	2.212	5.3265	4.647	2.337	
329.2092898_MZ	C18H34O5	Un	1.0	None	None	None	None	9,12,13-TriHOME or 9,10,13-TriHOME	(11E)-9; 10; 13-Trihydroxyoctadec-11-enoate; (11E)-9; 10; 13-Trihydroxyoctadec-11-enoic acid; (E)-9; 10; 13-Trihydroxy-11-octadecenoate; (E)-9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxy-11-octadecenoate; 9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxyoctadec-11-enoate; 9; 10; 13-Trihydroxyoctadec-11-enoic acid 		None	None	None	7.51925	8.404	7.85825	6.7765	7.69225	7.358	6.42425	8.053	8.19875	7.341	8.37025	7.203	7.18775	8.9975	8.3105	8.326	8.62925	8.549	
329.2105314_MZ	C18H34O5	Un	1.0	None	None	None	None	9,12,13-TriHOME or 9,10,13-TriHOME	(11E)-9; 10; 13-Trihydroxyoctadec-11-enoate; (11E)-9; 10; 13-Trihydroxyoctadec-11-enoic acid; (E)-9; 10; 13-Trihydroxy-11-octadecenoate; (E)-9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxy-11-octadecenoate; 9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxyoctadec-11-enoate; 9; 10; 13-Trihydroxyoctadec-11-enoic acid 		None	None	None	10.6047	11.3022	11.0325	10.3542	10.607	10.837	10.424	10.9207	10.7865	10.108	11.4375	10.6613	10.1865	11.2898	10.9762	11.2425	11.4175	10.8778	
329.2331489_MZ	C18H34O5	Un	1.0	None	None	None	None	9,12,13-TriHOME or 9,10,13-TriHOME	(11E)-9; 10; 13-Trihydroxyoctadec-11-enoate; (11E)-9; 10; 13-Trihydroxyoctadec-11-enoic acid; (E)-9; 10; 13-Trihydroxy-11-octadecenoate; (E)-9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxy-11-octadecenoate; 9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxyoctadec-11-enoate; 9; 10; 13-Trihydroxyoctadec-11-enoic acid 		None	None	None	7.5355	7.16875	7.352	6.921	6.84825	8.0	7.70525	7.7375	6.7135	6.4865	6.902	7.6105	6.164	6.717	7.67275	7.904	6.9555	7.45925	
329.2332960_MZ	C18H34O5	Un	1.0	None	None	None	None	9,12,13-TriHOME or 9,10,13-TriHOME	(11E)-9; 10; 13-Trihydroxyoctadec-11-enoate; (11E)-9; 10; 13-Trihydroxyoctadec-11-enoic acid; (E)-9; 10; 13-Trihydroxy-11-octadecenoate; (E)-9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxy-11-octadecenoate; 9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxyoctadec-11-enoate; 9; 10; 13-Trihydroxyoctadec-11-enoic acid 		None	None	None	5.578	5.324	5.844	3.80275	5.411	4.684	6.27975	6.36075	5.01025	4.55833	4.81	6.205	3.06833	5.041	6.63633	5.404	5.6415	6.366	
329.2334074_MZ	C18H34O5	Un	1.0	None	None	None	None	9,12,13-TriHOME or 9,10,13-TriHOME	(11E)-9; 10; 13-Trihydroxyoctadec-11-enoate; (11E)-9; 10; 13-Trihydroxyoctadec-11-enoic acid; (E)-9; 10; 13-Trihydroxy-11-octadecenoate; (E)-9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxy-11-octadecenoate; 9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxyoctadec-11-enoate; 9; 10; 13-Trihydroxyoctadec-11-enoic acid 		None	None	None	8.409	7.9695	8.8235	7.9675	7.0985	7.257	9.441	8.936	8.061	7.8605	9.302	7.8815	6.70725	7.724	9.24675	7.55725	7.7505	9.98175	
329.2335665_MZ	C18H34O5	Un	1.0	None	None	None	None	9,12,13-TriHOME or 9,10,13-TriHOME	(11E)-9; 10; 13-Trihydroxyoctadec-11-enoate; (11E)-9; 10; 13-Trihydroxyoctadec-11-enoic acid; (E)-9; 10; 13-Trihydroxy-11-octadecenoate; (E)-9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxy-11-octadecenoate; 9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxyoctadec-11-enoate; 9; 10; 13-Trihydroxyoctadec-11-enoic acid 		None	None	None	6.76475	6.66525	6.5395	5.82975	6.2015	7.528	7.10125	7.3255	6.714	6.102	7.07925	6.9595	5.37475	6.87325	7.065	7.06125	6.58725	7.0935	
329.2417860_MZ	C22H34O2	Un	1.0	None	None	None	None	Docosapentaenoic acid (22n-6) or Docosapentaenoic acid or 4,7,10,13,16-Docosapentaenoic acid	(7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoate; (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoic acid; 7; 10; 13; 16; 19-Docosapentaenoate; 7; 10; 13; 16; 19-Docosapentaenoic acid; Clupanodonate; Clupanodonic acid; Docosapentaenoate; Docosapentaenoic acid; DPA             		None	None	None	6.12525	6.1675	6.097	6.78325	5.7155	5.578	6.85825	6.21325	7.11525	7.01275	6.58175	6.052	6.384	5.70825	5.90275	6.575	5.7665	5.8855	
329.2490026_MZ	C22H34O2	Un	1.0	None	None	None	None	Docosapentaenoic acid (22n-6) or Docosapentaenoic acid or 4,7,10,13,16-Docosapentaenoic acid	(7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoate; (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoic acid; 7; 10; 13; 16; 19-Docosapentaenoate; 7; 10; 13; 16; 19-Docosapentaenoic acid; Clupanodonate; Clupanodonic acid; Docosapentaenoate; Docosapentaenoic acid; DPA             		None	None	None	7.224	6.682	5.2785	4.78233	5.92733	3.275	3.699	6.845	6.3545	4.7985	5.7955	9.215	2.0785	4.778	2.3145	7.33	5.07975	4.916	
330.1212716_MZ	C22H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Docosapentaenoic acid (22n-6) or Docosapentaenoic acid or 4,7,10,13,16-Docosapentaenoic acid	(7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoate; (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoic acid; 7; 10; 13; 16; 19-Docosapentaenoate; 7; 10; 13; 16; 19-Docosapentaenoic acid; Clupanodonate; Clupanodonic acid; Docosapentaenoate; Docosapentaenoic acid; DPA             		None	None	None	8.6845	7.373	7.2345	8.42367	7.01	9.206	5.27275	7.775	6.46925	5.2345	5.4505	6.723	6.448	6.14075	5.92125	5.86075	7.38033	5.23225	
330.1646189_MZ	C22H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Docosapentaenoic acid (22n-6) or Docosapentaenoic acid or 4,7,10,13,16-Docosapentaenoic acid	(7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoate; (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoic acid; 7; 10; 13; 16; 19-Docosapentaenoate; 7; 10; 13; 16; 19-Docosapentaenoic acid; Clupanodonate; Clupanodonic acid; Docosapentaenoate; Docosapentaenoic acid; DPA             		None	None	None	5.4565	5.41667	5.1625	5.5945	6.06667	4.963	5.2645	5.54375	5.56933	5.4495	5.28533	5.396	5.36967	5.37433	5.2405	4.308	5.53533	5.71933	
330.1652874_MZ	C22H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Docosapentaenoic acid (22n-6) or Docosapentaenoic acid or 4,7,10,13,16-Docosapentaenoic acid	(7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoate; (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoic acid; 7; 10; 13; 16; 19-Docosapentaenoate; 7; 10; 13; 16; 19-Docosapentaenoic acid; Clupanodonate; Clupanodonic acid; Docosapentaenoate; Docosapentaenoic acid; DPA             		None	None	None	5.47225	6.3735	6.1705	4.972	6.69975	5.196	7.0075	6.32875	6.1215	5.7685	6.60025	7.09525	5.2425	6.74325	5.658	6.62625	6.917	6.4115	
330.1665644_MZ	C22H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Docosapentaenoic acid (22n-6) or Docosapentaenoic acid or 4,7,10,13,16-Docosapentaenoic acid	(7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoate; (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoic acid; 7; 10; 13; 16; 19-Docosapentaenoate; 7; 10; 13; 16; 19-Docosapentaenoic acid; Clupanodonate; Clupanodonic acid; Docosapentaenoate; Docosapentaenoic acid; DPA             		None	None	None	7.947	6.82525	9.661	8.1965	7.286	6.971	7.041	7.52	6.96975	8.52225	7.7235	7.83675	8.0915	7.17375	9.09725	7.761	8.8375	8.1505	
330.1735014_MZ	C22H34O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Docosapentaenoic acid (22n-6) or Docosapentaenoic acid or 4,7,10,13,16-Docosapentaenoic acid	(7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoate; (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoic acid; 7; 10; 13; 16; 19-Docosapentaenoate; 7; 10; 13; 16; 19-Docosapentaenoic acid; Clupanodonate; Clupanodonic acid; Docosapentaenoate; Docosapentaenoic acid; DPA             		None	None	None	2.4265	3.827	5.118	3.439	2.996	4.68667	6.0935	3.661	2.352	4.623	5.731	2.615	3.391	2.604	4.467	5.53025	3.691	
330.2636727_MZ	C22H36O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	4.164	1.072	6.36	0.923	6.059	1.0195	2.7165	2.3205	1.51675	1.405	1.2115	2.153	2.628	
330.5605111_MZ	C22H36O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	5.046	5.722	6.3695	5.69867	5.279	5.1775	5.175	4.749	5.2015	3.823	5.0445	5.264	4.89233	5.2025	4.073	
331.0838870_MZ	C22H36O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	4.40025	6.04267	6.445	5.918	5.294	6.526	3.19075	5.03675	3.9545	6.055	3.3475	4.6005	4.88267	3.208	2.99225	7.19925	6.904	1.4065	
331.1187893_MZ	C22H36O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	7.50225	7.5045	7.623	7.459	6.9715	6.2	6.77	5.405	6.92625	7.94875	7.5595	6.9325	7.0255	8.2945	6.1835	7.479	7.6115	5.653	
331.1190363_MZ	C22H36O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	6.4695	6.5455	5.063	4.284	5.56367	3.832	6.566	4.97275	4.938	5.5875	6.8945	3.944	5.416	4.523	7.7285	4.96633	6.454	7.217	
331.1192041_MZ	C22H36O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	6.63175	7.1845	6.245	4.70275	7.88167	7.825	6.29933	7.2075	5.874	6.8575	8.2485	7.2175	8.352	6.0475	6.681	7.58025	5.041	6.49675	
331.1642581_MZ	C22H36O2	Un	1.0	None	None	None	None	Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	6.263	6.91275	6.7495	6.81533	6.783	4.249	5.778	6.808	5.68925	5.6615	7.17625	6.43525	5.14875	7.0275	7.52225	6.646	6.91625	7.3045	
331.1876062_MZ	C22H36O2	Un	1.0	None	None	None	None	Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	4.3085	5.50975	5.548	4.772	4.832	4.14633	4.6075	4.36567	4.9175	5.8485	4.02	3.87667	6.29025	5.9995	4.99675	5.829	5.75575	
331.1919849_MZ	C22H36O2	Un	1.0	None	None	None	None	Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	3.155	3.43475	2.16625	2.726	2.187	4.357	0.166	4.12233	1.891	3.314	5.009	4.2075	1.7905	
331.2184914_MZ	C22H36O2	Un	1.0	None	None	None	None	Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	7.775	7.6645	8.317	6.7125	7.28875	8.344	6.995	7.816	7.1685	6.98	7.8015	7.70975	6.439	7.89725	7.847	8.16775	8.079	7.50375	
331.2219244_MZ	C22H36O2	Un	1.0	None	None	None	None	Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	7.14125	6.393	9.88675	6.48425	6.71175	7.787	5.9245	6.96175	6.2035	5.8595	7.2145	6.8245	5.78267	7.311	8.05675	8.06625	8.3985	6.63	
331.2221903_MZ	C22H36O2	Un	1.0	None	None	None	None	Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	6.155	6.46525	6.9305	5.625	6.74125	7.124	5.429	6.1915	5.7615	5.78	6.383	6.3635	6.113	6.28675	6.83325	7.453	6.50625	6.243	
331.2222235_MZ	C22H36O2	Un	1.0	None	None	None	None	Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	7.3845	7.63225	7.57825	5.69933	7.4225	8.222	6.64725	7.6625	7.4845	6.37325	7.332	7.4865	5.939	7.53	7.188	8.216	7.56125	7.6145	
331.2223973_MZ	C22H36O2	Un	1.0	None	None	None	None	Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	6.927	7.22433	7.474	8.38	6.713	7.96	7.55275	7.85425	8.57225	7.6015	7.856	6.25125	7.67025	8.4615	7.43	7.162	6.8305	7.31825	
331.2238389_MZ	C22H36O2	Un	1.0	None	None	None	None	Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	10.0005	9.72225	9.93975	8.87825	9.45025	10.475	9.43175	9.71975	9.72925	9.35575	10.0892	9.6905	9.07525	9.7855	9.92825	10.698	10.045	9.293	
331.2327595_MZ	C22H36O2	Un	1.0	None	None	None	None	Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	1.071	2.446	2.087	6.765	4.0415	4.187	4.028	5.5285	2.672	5.0135	5.984	
331.2474480_MZ	C22H36O2	Un	1.0	None	None	None	None	Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	5.919	8.2835	5.81325	6.347	4.7575	4.303	10.9165	7.27933	8.6085	7.3465	5.759	5.839	4.18433	6.26433	10.914	2.94467	5.44267	8.07667	
331.2489072_MZ	C22H36O2	Un	1.0	None	None	None	None	Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	5.625	6.401	5.10675	6.843	6.89233	5.689	11.769	7.43733	8.54	6.871	5.22475	4.782	5.187	5.58075	11.24	1.7955	4.98567	10.804	
331.2646345_MZ	C22H36O2	Un	1.0	None	None	None	None	Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	6.785	5.5535	4.39267	3.63133	5.738	3.418	4.4765	5.1695	4.8065	5.935	7.1645	2.6105	4.116	2.13	6.2575	4.32475	4.708	
332.0988535_MZ	C22H36O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	3.45967	7.214	4.669	5.006	4.88267	5.309	1.7245	4.368	5.492	
332.1442925_MZ	C22H36O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	4.9455	6.059	5.6	4.911	6.66033	6.19	4.069	5.35375	4.78167	5.23867	5.59833	6.09	6.67775	3.98025	5.7905	4.99767	5.10875	5.12475	
332.1462523_MZ	C22H36O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	8.849	8.004	5.683	1.217	0.975	6.198	5.407	8.171	4.983	3.5805	4.57	5.0155	
332.1536583_MZ	C22H36O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692).	7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate              		None	None	None	3.211	2.9235	2.9425	3.151	2.2025	2.236	3.405	3.6695	3.71275	3.632	3.467	2.477	3.5105	2.7745	2.929	
332.1766230_MZ	C9H19O11P_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate.	1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol               		None	None	None	2.38333	4.119	4.003	3.99	4.37067	2.35233	4.477	3.854	4.797	4.46433	4.609	4.23933	4.362	4.9225	3.45067	4.307	6.253	
332.1779414_MZ	C9H19O11P_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate.	1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol               		None	None	None	2.2645	2.317	2.70867	1.7105	0.833	1.8915	2.869	2.4725	3.1015	5.22367	2.6165	2.601	1.68533	4.2195	1.559	2.605	5.02667	
332.1899982_MZ	C9H19O11P_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate.	1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol               		None	None	None	9.027	10.021	9.3825	9.45975	9.51875	9.529	9.98	9.4605	9.63275	9.47275	9.22825	10.5057	8.90875	9.66675	9.21175	9.441	10.8235	9.2295	
332.2028193_MZ	C9H19O11P_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate.	1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol               		None	None	None	0.975	2.736	1.8865	0.988	0.976667	1.793	1.656	3.734	2.237	3.74267	1.421	2.0015	2.102	4.157	1.909	4.64967	
333.1288948_MZ	C9H19O11P	Un	1.0	None	None	None	None	Putative assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate.	1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol               		None	None	None	6.5395	6.5385	8.06825	8.1515	7.91925	8.298	7.2925	8.7805	7.541	7.28533	7.4165	7.644	8.6055	7.146	7.40825	6.1405	7.4405	8.312	
333.1347295_MZ	C9H19O11P	Un	1.0	None	None	None	None	Putative assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate.	1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol               		None	None	None	5.947	3.27025	5.10825	4.65175	5.40825	5.147	6.41667	7.4885	3.37375	5.45333	4.12	6.24925	6.341	4.26625	6.99	5.47675	4.35767	5.54675	
333.1369796_MZ	C9H19O11P	Un	1.0	None	None	None	None	Putative assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate.	1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol               		None	None	None	7.7175	8.28875	7.17933	6.53225	8.005	8.636	6.88075	7.95925	7.57467	6.09775	7.5245	8.3765	7.66125	7.737	6.395	8.44175	6.39875	7.4075	
333.1612753_MZ	C9H19O11P	Un	1.0	None	None	None	None	Putative assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate.	1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol               		None	None	None	5.457	5.7535	5.63767	5.9065	5.334	4.081	5.29675	5.36225	4.9265	4.87075	5.492	4.19267	4.753	5.5	6.6775	3.89175	3.859	5.59767	
333.1621345_MZ	C9H19O11P_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate.	1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol               		None	None	None	4.451	3.4985	4.57967	5.869	2.853	2.887	5.121	3.53725	3.47233	3.74	4.45	4.6785	3.636	3.14433	3.5325	1.788	3.0385	3.202	
333.1735350_MZ	C9H19O11P_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate.	1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol               		None	None	None	7.4	8.15325	7.8005	7.79075	8.185	6.073	8.0245	7.576	7.854	7.57575	7.9145	8.02375	7.42575	8.547	7.6075	8.11	7.83525	7.9395	
333.2007135_MZ	C9H19O11P_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate.	1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol               		None	None	None	8.0575	8.33925	7.82175	7.93275	7.98475	8.33	7.6075	7.98875	8.0695	7.944	8.2265	8.375	7.24425	8.43675	8.09425	9.0785	8.3235	8.40125	
333.2033816_MZ	C9H19O11P_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate.	1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol               		None	None	None	9.03175	8.60675	8.15875	8.48575	9.371	8.833	8.23875	8.18575	8.26275	8.41825	8.69	9.18825	7.84925	8.963	8.77025	9.0095	8.881	8.92025	
333.2070509_MZ	C9H19O11P_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate.	1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol               		None	None	None	5.8025	2.4775	5.2015	2.9095	5.5915	3.798	4.0025	4.871	5.35533	3.23633	1.864	4.49367	4.748	5.087	6.499	4.884	
333.2071731_MZ	C9H19O11P_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate.	1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol               		None	None	None	2.529	2.558	3.5695	3.925	2.855	1.58	4.88667	4.512	6.181	5.2445	
333.2072361_MZ	C9H19O11P_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate.	1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol               		None	None	None	6.09125	5.42	4.94375	5.08225	3.95733	4.314	6.0095	5.46075	5.632	5.898	6.744	5.257	3.45767	4.3245	8.004	7.11725	5.933	8.39325	
333.2073935_MZ	C9H19O11P_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate.	1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol               		None	None	None	3.674	3.184	2.027	3.5855	4.51033	2.439	1.977	4.531	4.201	4.114	2.239	4.242	3.167	4.345	4.182	
333.2426614_MZ	C9H19O11P_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate.	1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol               		None	None	None	1.244	2.6205	6.06	4.713	2.4805	4.5725	4.0375	1.3465	3.977	4.133	1.713	3.14733	5.14567	2.50875	
333.2793913_MZ	C9H19O11P_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate.	1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol               		None	None	None	4.386	4.17	4.21	3.1	4.29233	3.317	3.069	0.984	5.442	4.103	3.09033	2.975	
334.0772588_MZ	C12H21N3O8	Un	1.0	None	None	None	None	Putative assignment. Large amount of aspartylglycosamine appears in patients with aspartylglycosaminuria, which is a metabolic disorder associated with decreased activity of aspartylglycosamine amido hydrolase.	(N-g-(2-Acetamido-2-deoxy-b-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-delta-gluco-pyranosyl)-L-asparagine; 2-Acetamido-1-b-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-delta-glucose; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-delta-glucopyranosylamine; 4-N-2-Acetamido-2-deoxy-beta-D-glucopyranosyl-L-asparagine; 4-N-2-Acetamido-2-deoxy-beta-delta-glucopyranosyl-L-asparagine; AADG; Acetylglucosaminylasparagine; Asparaginylglucosamine; Aspartylglucosamine; Aspartylglucosylamine; Aspartylglycosamine; b-D-GlcNAc-1->N-Asn; beta-D-GlcNAc-1->N-Asn; beta-delta-GlcNAc-1->N-Asn; H-Asn(GlcNAc-b-D)-OH; H-Asn(GlcNAc-beta-D)-OH; N(4)-(Acetyl-beta-D-glucosaminyl)asparagine; N(4)-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine; N-(2-(Acetylamino)-2-deoxy-beta-D-glucopyranosyl)L-Asparagine; N-(2-(Acetylamino)-2-deoxy-beta-delta-glucopyranosyl)L-Asparagine; N-(2-Acetylamino)-2-deoxy-beta-D-glucopyranosyl-L-asparagine; N-(2-Acetylamino)-2-deoxy-beta-delta-glucopyranosyl-L-asparagine    		None	None	None	4.509	5.82675	5.046	2.773	3.436	4.018	5.5865	4.11	3.9015	3.563	4.0735	4.4125	6.025	1.8	
334.1408096_MZ	C12H21N3O8	Un	1.0	None	None	None	None	Large amount of aspartylglycosamine appears in patients with aspartylglycosaminuria, which is a metabolic disorder associated with decreased activity of aspartylglycosamine amido hydrolase.	(N-g-(2-Acetamido-2-deoxy-b-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-delta-gluco-pyranosyl)-L-asparagine; 2-Acetamido-1-b-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-delta-glucose; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-delta-glucopyranosylamine; 4-N-2-Acetamido-2-deoxy-beta-D-glucopyranosyl-L-asparagine; 4-N-2-Acetamido-2-deoxy-beta-delta-glucopyranosyl-L-asparagine; AADG; Acetylglucosaminylasparagine; Asparaginylglucosamine; Aspartylglucosamine; Aspartylglucosylamine; Aspartylglycosamine; b-D-GlcNAc-1->N-Asn; beta-D-GlcNAc-1->N-Asn; beta-delta-GlcNAc-1->N-Asn; H-Asn(GlcNAc-b-D)-OH; H-Asn(GlcNAc-beta-D)-OH; N(4)-(Acetyl-beta-D-glucosaminyl)asparagine; N(4)-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine; N-(2-(Acetylamino)-2-deoxy-beta-D-glucopyranosyl)L-Asparagine; N-(2-(Acetylamino)-2-deoxy-beta-delta-glucopyranosyl)L-Asparagine; N-(2-Acetylamino)-2-deoxy-beta-D-glucopyranosyl-L-asparagine; N-(2-Acetylamino)-2-deoxy-beta-delta-glucopyranosyl-L-asparagine    		None	None	None	5.98633	5.7845	6.804	6.34275	5.06467	3.892	4.49075	5.9215	4.74	5.1625	4.34075	5.3275	5.0745	5.5385	6.0855	4.24725	6.83175	5.10475	
334.1478018_MZ	C12H21N3O8	Un	1.0	None	None	None	None	Large amount of aspartylglycosamine appears in patients with aspartylglycosaminuria, which is a metabolic disorder associated with decreased activity of aspartylglycosamine amido hydrolase.	(N-g-(2-Acetamido-2-deoxy-b-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-delta-gluco-pyranosyl)-L-asparagine; 2-Acetamido-1-b-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-delta-glucose; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-delta-glucopyranosylamine; 4-N-2-Acetamido-2-deoxy-beta-D-glucopyranosyl-L-asparagine; 4-N-2-Acetamido-2-deoxy-beta-delta-glucopyranosyl-L-asparagine; AADG; Acetylglucosaminylasparagine; Asparaginylglucosamine; Aspartylglucosamine; Aspartylglucosylamine; Aspartylglycosamine; b-D-GlcNAc-1->N-Asn; beta-D-GlcNAc-1->N-Asn; beta-delta-GlcNAc-1->N-Asn; H-Asn(GlcNAc-b-D)-OH; H-Asn(GlcNAc-beta-D)-OH; N(4)-(Acetyl-beta-D-glucosaminyl)asparagine; N(4)-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine; N-(2-(Acetylamino)-2-deoxy-beta-D-glucopyranosyl)L-Asparagine; N-(2-(Acetylamino)-2-deoxy-beta-delta-glucopyranosyl)L-Asparagine; N-(2-Acetylamino)-2-deoxy-beta-D-glucopyranosyl-L-asparagine; N-(2-Acetylamino)-2-deoxy-beta-delta-glucopyranosyl-L-asparagine    		None	None	None	5.351	5.8075	4.8345	6.06667	5.78767	4.8	5.0745	5.372	5.29875	5.49375	5.36267	5.298	6.24275	5.89825	5.186	4.462	5.7895	6.18	
334.1648066_MZ	C12H21N3O8	Un	1.0	None	None	None	None	Putative assignment. Large amount of aspartylglycosamine appears in patients with aspartylglycosaminuria, which is a metabolic disorder associated with decreased activity of aspartylglycosamine amido hydrolase.	(N-g-(2-Acetamido-2-deoxy-b-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-delta-gluco-pyranosyl)-L-asparagine; 2-Acetamido-1-b-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-delta-glucose; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-delta-glucopyranosylamine; 4-N-2-Acetamido-2-deoxy-beta-D-glucopyranosyl-L-asparagine; 4-N-2-Acetamido-2-deoxy-beta-delta-glucopyranosyl-L-asparagine; AADG; Acetylglucosaminylasparagine; Asparaginylglucosamine; Aspartylglucosamine; Aspartylglucosylamine; Aspartylglycosamine; b-D-GlcNAc-1->N-Asn; beta-D-GlcNAc-1->N-Asn; beta-delta-GlcNAc-1->N-Asn; H-Asn(GlcNAc-b-D)-OH; H-Asn(GlcNAc-beta-D)-OH; N(4)-(Acetyl-beta-D-glucosaminyl)asparagine; N(4)-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine; N-(2-(Acetylamino)-2-deoxy-beta-D-glucopyranosyl)L-Asparagine; N-(2-(Acetylamino)-2-deoxy-beta-delta-glucopyranosyl)L-Asparagine; N-(2-Acetylamino)-2-deoxy-beta-D-glucopyranosyl-L-asparagine; N-(2-Acetylamino)-2-deoxy-beta-delta-glucopyranosyl-L-asparagine    		None	None	None	5.152	5.338	5.31025	5.16425	5.73067	2.607	5.687	5.251	5.65325	5.54425	5.72875	4.75333	5.552	6.1085	5.331	2.50675	4.85175	5.624	
334.1731387_MZ	C12H21N3O8	Un	1.0	None	None	None	None	Putative assignment. Large amount of aspartylglycosamine appears in patients with aspartylglycosaminuria, which is a metabolic disorder associated with decreased activity of aspartylglycosamine amido hydrolase.	(N-g-(2-Acetamido-2-deoxy-b-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-delta-gluco-pyranosyl)-L-asparagine; 2-Acetamido-1-b-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-delta-glucose; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-delta-glucopyranosylamine; 4-N-2-Acetamido-2-deoxy-beta-D-glucopyranosyl-L-asparagine; 4-N-2-Acetamido-2-deoxy-beta-delta-glucopyranosyl-L-asparagine; AADG; Acetylglucosaminylasparagine; Asparaginylglucosamine; Aspartylglucosamine; Aspartylglucosylamine; Aspartylglycosamine; b-D-GlcNAc-1->N-Asn; beta-D-GlcNAc-1->N-Asn; beta-delta-GlcNAc-1->N-Asn; H-Asn(GlcNAc-b-D)-OH; H-Asn(GlcNAc-beta-D)-OH; N(4)-(Acetyl-beta-D-glucosaminyl)asparagine; N(4)-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine; N-(2-(Acetylamino)-2-deoxy-beta-D-glucopyranosyl)L-Asparagine; N-(2-(Acetylamino)-2-deoxy-beta-delta-glucopyranosyl)L-Asparagine; N-(2-Acetylamino)-2-deoxy-beta-D-glucopyranosyl-L-asparagine; N-(2-Acetylamino)-2-deoxy-beta-delta-glucopyranosyl-L-asparagine    		None	None	None	7.71725	6.9505	8.3345	7.80125	7.72825	7.038	7.29275	7.24675	6.827	8.4425	7.981	6.314	8.753	8.164	7.99625	5.946	7.40175	8.541	
334.2012730_MZ	C12H21N3O8	Un	1.0	None	None	None	None	Putative assignment. Large amount of aspartylglycosamine appears in patients with aspartylglycosaminuria, which is a metabolic disorder associated with decreased activity of aspartylglycosamine amido hydrolase.	(N-g-(2-Acetamido-2-deoxy-b-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-delta-gluco-pyranosyl)-L-asparagine; 2-Acetamido-1-b-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-delta-glucose; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-delta-glucopyranosylamine; 4-N-2-Acetamido-2-deoxy-beta-D-glucopyranosyl-L-asparagine; 4-N-2-Acetamido-2-deoxy-beta-delta-glucopyranosyl-L-asparagine; AADG; Acetylglucosaminylasparagine; Asparaginylglucosamine; Aspartylglucosamine; Aspartylglucosylamine; Aspartylglycosamine; b-D-GlcNAc-1->N-Asn; beta-D-GlcNAc-1->N-Asn; beta-delta-GlcNAc-1->N-Asn; H-Asn(GlcNAc-b-D)-OH; H-Asn(GlcNAc-beta-D)-OH; N(4)-(Acetyl-beta-D-glucosaminyl)asparagine; N(4)-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine; N-(2-(Acetylamino)-2-deoxy-beta-D-glucopyranosyl)L-Asparagine; N-(2-(Acetylamino)-2-deoxy-beta-delta-glucopyranosyl)L-Asparagine; N-(2-Acetylamino)-2-deoxy-beta-D-glucopyranosyl-L-asparagine; N-(2-Acetylamino)-2-deoxy-beta-delta-glucopyranosyl-L-asparagine    		None	None	None	8.84675	9.0495	8.8755	8.98625	8.9325	9.221	10.058	9.3215	9.35175	8.76375	9.15225	9.23875	8.58925	9.311	9.02975	9.422	9.3995	9.21125	
335.0609795_MZ	C20H32O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE	11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid                		None	None	None	5.148	4.062	5.73	2.008	6.1455	4.097	3.3595	3.177	0.637	3.127	4.156	4.755	4.6255	2.557	
335.0620353_MZ	C20H32O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE	11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid                		None	None	None	4.7945	5.84033	4.119	1.4955	7.09167	6.843	4.03325	5.3135	3.433	5.0175	4.5535	6.0865	5.58075	4.68567	6.0375	5.19067	5.07367	5.18133	
335.0651989_MZ	C20H32O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE	11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid                		None	None	None	3.708	6.64	2.714	4.84233	3.61533	2.403	4.4615	3.25675	2.829	2.893	1.48	4.99667	7.138	3.6375	
335.0886650_MZ	C20H32O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE	11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid                		None	None	None	3.5945	3.5925	3.4215	3.61	2.857	4.351	2.193	4.7845	3.641	6.4705	4.795	
335.1868140_MZ	C20H32O4	Un	1.0	None	None	None	None	Putative assignment. Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE	11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid                		None	None	None	7.23225	5.77325	6.67875	5.438	5.277	5.978	4.884	6.536	6.042	5.291	7.5375	5.5265	6.57233	7.01525	7.7135	7.23175	6.7625	5.579	
335.1935635_MZ	C20H32O4	Un	1.0	None	None	None	None	Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE	11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid                		None	None	None	6.927	7.85625	7.537	7.3545	7.7435	6.076	7.53825	7.58125	7.283	6.513	7.556	7.80225	5.99975	7.99375	7.49625	7.58675	7.1405	7.9325	
335.2064608_MZ	C20H32O4	Un	1.0	None	None	None	None	Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE	11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid                		None	None	None	6.59233	6.4025	6.055	7.09	5.088	5.728	6.08233	5.3905	6.064	5.565	5.79533	4.93667	4.907	5.90167	4.56	2.946	4.36875	5.66425	
335.2182470_MZ	C20H32O4	Un	1.0	None	None	None	None	Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE	11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid                		None	None	None	7.41875	6.71325	6.80625	7.47775	6.637	7.804	6.94775	6.7495	6.8575	6.876	7.34525	7.0215	6.56475	6.902	6.8915	7.62875	6.6495	7.10375	
336.0386001_MZ	C20H32O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE	11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid                		None	None	None	3.89	2.484	5.095	4.84833	2.918	6.1875	3.95125	3.60967	2.764	4.2215	4.30025	4.40767	2.92167	6.224	5.43225	2.35	
336.0399068_MZ	C20H32O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE	11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid                		None	None	None	2.52267	5.25233	4.3845	4.3305	4.13667	4.97	4.20525	4.98967	5.30675	1.88733	3.56425	5.58267	5.19725	4.567	7.134	5.712	4.2125	
336.2269510_MZ	C20H32O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE	11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid                		None	None	None	2.1495	0.003	7.16433	7.761	1.14767	0.393	4.63	4.27933	4.247	3.518	3.2095	1.033	4.12667	3.43533	1.218	2.991	0.004	1.8025	
336.2523496_MZ	C20H34O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 14,15-DiHETrE or 8,9-DiHETrE or 11,12-DiHETrE or 5,6-DHET or 12-Keto-tetrahydro-leukotriene B4	(+/-)8; 9-Dihetre; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoic acid; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoic acid; 8; 9-DHET; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoate; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoic acid; 8; 9-Dihydroxyeicosatrienoate; 8; 9-Dihydroxyeicosatrienoic acid		None	None	None	5.9415	5.8545	5.487	5.976	4.43467	4.006	5.6095	4.33	6.1655	3.852	4.90367	4.8615	4.518	4.63367	4.3835	3.845	4.7235	4.14833	
337.0693404_MZ	C20H34O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 14,15-DiHETrE or 8,9-DiHETrE or 11,12-DiHETrE or 5,6-DHET or 12-Keto-tetrahydro-leukotriene B4	(+/-)8; 9-Dihetre; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoic acid; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoic acid; 8; 9-DHET; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoate; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoic acid; 8; 9-Dihydroxyeicosatrienoate; 8; 9-Dihydroxyeicosatrienoic acid		None	None	None	4.3445	3.99433	3.024	3.59167	3.11133	5.45	3.33575	4.257	3.90933	3.28833	4.60667	3.87125	3.29733	3.90875	5.8235	1.688	2.5565	2.92975	
337.1325879_MZ	C20H34O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 14,15-DiHETrE or 8,9-DiHETrE or 11,12-DiHETrE or 5,6-DHET or 12-Keto-tetrahydro-leukotriene B4	(+/-)8; 9-Dihetre; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoic acid; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoic acid; 8; 9-DHET; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoate; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoic acid; 8; 9-Dihydroxyeicosatrienoate; 8; 9-Dihydroxyeicosatrienoic acid		None	None	None	2.559	3.693	1.159	2.252	4.47475	3.8985	1.65	2.144	1.874	1.178	3.31	4.067	2.859	1.871	
337.1555664_MZ	C20H34O4	Un	1.0	None	None	None	None	Putative assignment. 14,15-DiHETrE or 8,9-DiHETrE or 11,12-DiHETrE or 5,6-DHET or 12-Keto-tetrahydro-leukotriene B4	(+/-)8; 9-Dihetre; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoic acid; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoic acid; 8; 9-DHET; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoate; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoic acid; 8; 9-Dihydroxyeicosatrienoate; 8; 9-Dihydroxyeicosatrienoic acid		None	None	None	4.79875	4.54933	4.38425	4.34975	1.648	5.308	2.114	4.1335	3.462	3.694	2.43767	5.28275	2.52733	3.544	4.54175	4.6985	5.08167	3.42	
337.2087532_MZ	C20H34O4	Un	1.0	None	None	None	None	14,15-DiHETrE or 8,9-DiHETrE or 11,12-DiHETrE or 5,6-DHET or 12-Keto-tetrahydro-leukotriene B4	(+/-)8; 9-Dihetre; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoic acid; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoic acid; 8; 9-DHET; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoate; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoic acid; 8; 9-Dihydroxyeicosatrienoate; 8; 9-Dihydroxyeicosatrienoic acid		None	None	None	4.18	3.371	3.8485	4.1415	3.83733	4.391	4.78667	3.61533	5.4485	4.3505	3.382	4.2995	3.185	4.31167	4.0465	3.7115	3.056	2.081	
339.1117938_MZ	C6H14O12P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1D-Myo-inositol 1,4-bisphosphate or D-Fructose 2,6-bisphosphate or Alpha-D-Glucose 1,6-bisphosphate or 1D-Myo-inositol 1,3-bisphosphate or 1D-Myo-inositol 3,4-bisphosphate or D-Tagatose 1,6-bisphosphate	b-D-Fructose 2; 6-bisphosphate; beta-D-Fructose 2; 6-bisphosphate; D-Fructose 2; 6-bisphosphate; Fru 2; 6-P2;  Fructose 2; 6-diphosphate; Fructose 2; 6-bisphosphate               		None	None	None	3.94867	3.673	4.2055	3.4525	8.3255	5.46267	6.4145	5.7	4.48133	2.30467	5.29667	7.597	5.144	5.397	6.049	
339.1216008_MZ	C6H14O12P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1D-Myo-inositol 1,4-bisphosphate or D-Fructose 2,6-bisphosphate or Alpha-D-Glucose 1,6-bisphosphate or 1D-Myo-inositol 1,3-bisphosphate or 1D-Myo-inositol 3,4-bisphosphate or D-Tagatose 1,6-bisphosphate	b-D-Fructose 2; 6-bisphosphate; beta-D-Fructose 2; 6-bisphosphate; D-Fructose 2; 6-bisphosphate; Fru 2; 6-P2;  Fructose 2; 6-diphosphate; Fructose 2; 6-bisphosphate               		None	None	None	6.18575	6.316	5.41225	5.7765	5.86475	6.85	5.57375	6.78025	6.466	6.84	5.7485	6.94675	5.75	5.37275	6.472	6.066	4.992	6.40175	
339.1241130_MZ	C6H14O12P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1D-Myo-inositol 1,4-bisphosphate or D-Fructose 2,6-bisphosphate or Alpha-D-Glucose 1,6-bisphosphate or 1D-Myo-inositol 1,3-bisphosphate or 1D-Myo-inositol 3,4-bisphosphate or D-Tagatose 1,6-bisphosphate	b-D-Fructose 2; 6-bisphosphate; beta-D-Fructose 2; 6-bisphosphate; D-Fructose 2; 6-bisphosphate; Fru 2; 6-P2;  Fructose 2; 6-diphosphate; Fructose 2; 6-bisphosphate               		None	None	None	8.5575	9.08275	7.1175	8.165	8.41575	9.234	8.26525	8.472	8.02875	6.9695	7.994	8.75825	7.82475	8.59225	7.84625	8.41075	7.534	8.3465	
339.1700321_MZ	C6H14O12P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1D-Myo-inositol 1,4-bisphosphate or D-Fructose 2,6-bisphosphate or Alpha-D-Glucose 1,6-bisphosphate or 1D-Myo-inositol 1,3-bisphosphate or 1D-Myo-inositol 3,4-bisphosphate or D-Tagatose 1,6-bisphosphate	b-D-Fructose 2; 6-bisphosphate; beta-D-Fructose 2; 6-bisphosphate; D-Fructose 2; 6-bisphosphate; Fru 2; 6-P2;  Fructose 2; 6-diphosphate; Fructose 2; 6-bisphosphate               		None	None	None	8.96175	8.49	8.961	9.78325	7.33775	9.203	7.84	7.91675	7.84825	8.4175	7.6045	8.553	8.658	8.044	8.4735	8.7825	9.33375	7.98425	
339.2105766_MZ	C6H14O12P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1D-Myo-inositol 1,4-bisphosphate or D-Fructose 2,6-bisphosphate or Alpha-D-Glucose 1,6-bisphosphate or 1D-Myo-inositol 1,3-bisphosphate or 1D-Myo-inositol 3,4-bisphosphate or D-Tagatose 1,6-bisphosphate	b-D-Fructose 2; 6-bisphosphate; beta-D-Fructose 2; 6-bisphosphate; D-Fructose 2; 6-bisphosphate; Fru 2; 6-P2;  Fructose 2; 6-diphosphate; Fructose 2; 6-bisphosphate               		None	None	None	2.442	4.01575	3.798	2.94925	3.50167	3.8585	3.17	3.316	3.9065	4.1835	5.8655	2.94875	3.43733	3.3005	8.112	4.13867	2.94367	
339.2306393_MZ	C6H14O12P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1D-Myo-inositol 1,4-bisphosphate or D-Fructose 2,6-bisphosphate or Alpha-D-Glucose 1,6-bisphosphate or 1D-Myo-inositol 1,3-bisphosphate or 1D-Myo-inositol 3,4-bisphosphate or D-Tagatose 1,6-bisphosphate	b-D-Fructose 2; 6-bisphosphate; beta-D-Fructose 2; 6-bisphosphate; D-Fructose 2; 6-bisphosphate; Fru 2; 6-P2;  Fructose 2; 6-diphosphate; Fructose 2; 6-bisphosphate               		None	None	None	11.4215	10.0553	9.78825	8.5205	10.4563	10.338	11.0243	9.8055	12.3705	11.6543	9.392	10.9365	10.8705	8.99125	10.965	12.2858	11.09	10.8185	
340.1521926_MZ	C12H22O11_circa	Un	1.0	None	None	None	None	Provisional assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose	1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH		None	None	None	2.6395	3.437	4.932	2.79	5.49967	2.755	1.6465	4.7585	2.689	4.1855	3.9415	3.26025	4.321	4.276	2.703	
340.2133575_MZ	C12H22O11_circa	Un	1.0	None	None	None	None	Provisional assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose	1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH		None	None	None	5.505	4.773	5.3975	3.645	4.991	5.45525	4.61133	2.2035	2.56067	1.851	1.628	5.046	1.315	
341.1037014_MZ	C12H22O11	Un	1.0	None	None	None	None	Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose	1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH		None	None	None	4.931	4.45667	4.97367	3.008	4.14733	4.723	4.47225	5.5515	4.618	3.01425	3.592	4.04225	3.95725	4.379	5.821	5.857	3.861	3.529	
341.1046504_MZ	C12H22O11	Un	1.0	None	None	None	None	Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose	1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH		None	None	None	5.151	3.923	7.1205	4.63	3.83	2.593	3.66367	4.77	3.412	2.7845	4.973	2.34033	3.5805	2.114	7.1805	4.59	3.558	5.545	
341.1089915_MZ	C12H22O11	Un	1.0	None	None	None	None	Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose	1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH		None	None	None	6.866	5.9285	6.50975	5.875	6.02225	7.15	6.69	7.0175	6.707	5.59767	6.22425	5.69525	7.173	6.87725	5.10575	5.57	6.48475	5.2285	
341.1429727_MZ	C12H22O11	Un	1.0	None	None	None	None	Putative assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose	1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH		None	None	None	6.8085	6.44	5.01733	5.87967	6.36433	5.904	4.7725	6.348	6.10833	6.4415	5.57025	4.14675	5.098	5.167	6.736	6.24825	6.0595	4.962	
341.1528723_MZ	C12H22O11	Un	1.0	None	None	None	None	Putative assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose	1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH		None	None	None	10.1683	10.913	9.93175	10.3737	10.8573	9.306	10.549	9.93325	10.2475	10.3383	10.2692	10.7972	10.4897	10.7735	10.5533	10.76	10.7957	10.6412	
341.1572972_MZ	C12H22O11	Un	1.0	None	None	None	None	Putative assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose	1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH		None	None	None	3.2025	2.631	5.0395	2.548	0.678	7.3105	2.5265	3.3405	2.515	4.0855	0.946	0.904	3.06933	6.2725	1.245	1.709	5.067	
341.1972713_MZ	C12H22O11	Un	1.0	None	None	None	None	Putative assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose	1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH		None	None	None	5.558	2.553	3.997	2.616	9.68	5.68	5.4655	2.048	6.0575	1.306	4.46	6.335	3.021	7.1515	
341.2097192_MZ	C12H22O11	Un	1.0	None	None	None	None	Putative assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose	1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH		None	None	None	3.1275	3.486	3.9125	3.881	3.604	3.745	4.825	3.866	4.37625	4.51333	4.27825	4.464	4.226	3.061	3.81525	4.91675	3.6665	4.325	
341.2289373_MZ	C12H22O11_circa	Un	1.0	None	None	None	None	Provisional assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose	1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH		None	None	None	6.66075	5.956	5.8415	4.67275	6.346	7.094	6.942	6.8765	6.57425	6.17625	6.24575	6.51175	5.13575	5.3605	6.05475	7.07175	6.67675	6.762	
341.2398576_MZ	C12H22O11_circa	Un	1.0	None	None	None	None	Provisional assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose	1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH		None	None	None	4.02025	5.0465	4.78225	3.77	4.6435	5.947	6.8565	6.7635	6.06125	5.23175	4.322	5.54825	3.26233	4.047	5.25025	6.508	6.61075	7.83475	
341.2419791_MZ	C12H22O11_circa	Un	1.0	None	None	None	None	Provisional assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose	1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH		None	None	None	2.86733	3.74867	2.01133	0.253667	2.85	3.639	3.86675	4.309	4.1735	4.729	2.91975	2.80167	2.528	2.35733	3.014	3.217	4.927	5.00325	
341.2456022_MZ	C12H22O11_circa	Un	1.0	None	None	None	None	Provisional assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose	1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH		None	None	None	10.3503	9.7135	9.514	8.89725	9.4735	10.749	10.9458	10.9637	10.5562	9.863	10.0445	9.9135	8.66775	9.6645	9.61175	10.7455	10.6482	10.7825	
341.3064919_MZ	C12H22O11_circa	Un	1.0	None	None	None	None	Provisional assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose	1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH		None	None	None	3.36	4.419	3.25225	3.535	4.907	4.5905	2.852	2.254	3.478	3.0295	
341.6370743_MZ	C12H22O11_circa	Un	1.0	None	None	None	None	Provisional assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose	1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH		None	None	None	4.246	4.764	5.378	5.052	7.374	1.956	3.024	7.4255	7.283	3.767	3.17	5.396	
342.0572786_MZ	C12H22O11_circa	Un	1.0	None	None	None	None	Provisional assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose	1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH		None	None	None	6.5305	1.067	7.447	6.714	1.10233	6.373	6.3825	4.61775	0.156	1.9075	5.8115	3.609	2.495	1.74233	6.991	6.764	1.8675	4.531	
342.1149278_MZ	C12H26O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. The glycosylation of asparagine residues in proteins is known to occur by transfer from a dolichyl diphosphate oligosaccharide containing glucose. The addition of all three glucoses to the dolichyl diphosphate oligosaccharide occur with dolichyl phosphate glucose as donor.(http://www.blackwell-synergy.com/links/doi/10.1111/j.1432-1033.1980.tb04498.x/abs/).	Dolichyl diphosphate                 		None	None	None	6.37025	6.664	7.133	6.35733	5.9845	8.882	6.45525	7.1575	6.87725	6.12325	6.285	5.958	7.01725	6.608	6.639	6.5255	6.0495	6.661	
342.1506308_MZ	C12H26O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. The glycosylation of asparagine residues in proteins is known to occur by transfer from a dolichyl diphosphate oligosaccharide containing glucose. The addition of all three glucoses to the dolichyl diphosphate oligosaccharide occur with dolichyl phosphate glucose as donor.(http://www.blackwell-synergy.com/links/doi/10.1111/j.1432-1033.1980.tb04498.x/abs/).	Dolichyl diphosphate                 		None	None	None	5.4895	6.5655	4.381	5.43967	7.188	7.455	5.17825	6.3805	5.56833	6.342	5.58833	6.17633	7.22075	4.3095	4.28525	6.305	6.798	4.53375	
342.1747421_MZ	C12H26O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. The glycosylation of asparagine residues in proteins is known to occur by transfer from a dolichyl diphosphate oligosaccharide containing glucose. The addition of all three glucoses to the dolichyl diphosphate oligosaccharide occur with dolichyl phosphate glucose as donor.(http://www.blackwell-synergy.com/links/doi/10.1111/j.1432-1033.1980.tb04498.x/abs/).	Dolichyl diphosphate                 		None	None	None	4.2385	2.8655	0.26	3.242	4.759	2.1445	6.518	1.724	5.025	3.3195	0.003	
342.2004126_MZ	C12H26O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. The glycosylation of asparagine residues in proteins is known to occur by transfer from a dolichyl diphosphate oligosaccharide containing glucose. The addition of all three glucoses to the dolichyl diphosphate oligosaccharide occur with dolichyl phosphate glucose as donor.(http://www.blackwell-synergy.com/links/doi/10.1111/j.1432-1033.1980.tb04498.x/abs/).	Dolichyl diphosphate                 		None	None	None	6.35325	5.7495	5.69325	6.94125	6.7015	5.57925	6.48625	7.166	7.64075	5.8635	6.174	6.83175	5.50325	6.248	5.296	6.47775	4.814	
342.2358008_MZ	C12H26O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. The glycosylation of asparagine residues in proteins is known to occur by transfer from a dolichyl diphosphate oligosaccharide containing glucose. The addition of all three glucoses to the dolichyl diphosphate oligosaccharide occur with dolichyl phosphate glucose as donor.(http://www.blackwell-synergy.com/links/doi/10.1111/j.1432-1033.1980.tb04498.x/abs/).	Dolichyl diphosphate                 		None	None	None	1.147	2.307	4.07233	2.3765	3.37	5.299	0.622667	3.395	3.5845	3.6815	1.849	1.4035	3.75633	3.354	2.431	2.44333	5.06425	
342.2362493_MZ	C12H26O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. The glycosylation of asparagine residues in proteins is known to occur by transfer from a dolichyl diphosphate oligosaccharide containing glucose. The addition of all three glucoses to the dolichyl diphosphate oligosaccharide occur with dolichyl phosphate glucose as donor.(http://www.blackwell-synergy.com/links/doi/10.1111/j.1432-1033.1980.tb04498.x/abs/).	Dolichyl diphosphate                 		None	None	None	3.90233	0.748	6.3155	3.402	2.635	4.144	6.651	4.974	3.95433	4.79133	5.35533	0.53	2.01	3.07667	4.92467	4.4315	2.85367	5.09375	
342.2496189_MZ	C12H26O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. The glycosylation of asparagine residues in proteins is known to occur by transfer from a dolichyl diphosphate oligosaccharide containing glucose. The addition of all three glucoses to the dolichyl diphosphate oligosaccharide occur with dolichyl phosphate glucose as donor.(http://www.blackwell-synergy.com/links/doi/10.1111/j.1432-1033.1980.tb04498.x/abs/).	Dolichyl diphosphate                 		None	None	None	7.132	6.89275	6.2065	6.11375	6.877	7.409	7.24625	7.094	7.73925	6.99775	6.88875	6.867	7.297	6.43575	7.0945	7.453	7.44775	7.24175	
343.0524211_MZ	C12H26O7P2	Un	1.0	None	None	None	None	Putative assignment. The glycosylation of asparagine residues in proteins is known to occur by transfer from a dolichyl diphosphate oligosaccharide containing glucose. The addition of all three glucoses to the dolichyl diphosphate oligosaccharide occur with dolichyl phosphate glucose as donor.(http://www.blackwell-synergy.com/links/doi/10.1111/j.1432-1033.1980.tb04498.x/abs/).	Dolichyl diphosphate                 		None	None	None	7.937	7.58775	6.08875	6.39575	5.8885	6.772	5.42525	5.52475	7.097	7.33525	7.08533	6.87625	5.00625	6.80925	6.81075	8.48675	5.051	5.3475	
343.1173142_MZ	C12H26O7P2	Un	1.0	None	None	None	None	The glycosylation of asparagine residues in proteins is known to occur by transfer from a dolichyl diphosphate oligosaccharide containing glucose. The addition of all three glucoses to the dolichyl diphosphate oligosaccharide occur with dolichyl phosphate glucose as donor.(http://www.blackwell-synergy.com/links/doi/10.1111/j.1432-1033.1980.tb04498.x/abs/).	Dolichyl diphosphate                 		None	None	None	4.3295	2.468	2.804	4.57867	7.0995	2.005	1.481	2.492	3.1675	5.028	2.237	
343.1917193_MZ	C21H28O4	Un	1.0	None	None	None	None	11-Dehydrocorticosterone or Formebolone or 19-Oxo-deoxycorticosterone 	11-Dehydro-Corticosterone; 11-Dehydrocorticosteron; 11-Dehydrocorticosterone; 11-Oxo-11-deoxycorticosterone; 11-Oxocorticosterone; 17-(1-Keto-2-Hydroxyethyl)-D4-androsten-3; 11-dione; 17-Deoxycortisone; 21-Hydroxypregn-4-ene-3; 11; 20-trione; 21-Hydroxypregn-4-ene-3; 11-20-trione; 4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnene-21-ol-3; 11; 20-trione; Dehydrocorticosterone; Dehydrocortocicosterone; Kendall'S compound A          		None	None	None	5.58	7.1155	6.07967	6.96433	5.79467	5.947	5.30233	5.9435	6.317	6.861	5.218	4.80633	6.1995	4.851	6.8755	5.28	3.99233	4.18875	
343.2124667_MZ	C21H28O4	Un	1.0	None	None	None	None	11-Dehydrocorticosterone or Formebolone or 19-Oxo-deoxycorticosterone 	11-Dehydro-Corticosterone; 11-Dehydrocorticosteron; 11-Dehydrocorticosterone; 11-Oxo-11-deoxycorticosterone; 11-Oxocorticosterone; 17-(1-Keto-2-Hydroxyethyl)-D4-androsten-3; 11-dione; 17-Deoxycortisone; 21-Hydroxypregn-4-ene-3; 11; 20-trione; 21-Hydroxypregn-4-ene-3; 11-20-trione; 4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnene-21-ol-3; 11; 20-trione; Dehydrocorticosterone; Dehydrocortocicosterone; Kendall'S compound A          		None	None	None	8.4255	7.268	8.1885	7.95767	8.48667	8.217	9.06625	9.097	7.6595	6.67175	7.8405	7.8955	6.00925	7.4585	8.11675	5.53375	6.358	8.6465	
343.2126095_MZ	C21H28O4	Un	1.0	None	None	None	None	11-Dehydrocorticosterone or Formebolone or 19-Oxo-deoxycorticosterone 	11-Dehydro-Corticosterone; 11-Dehydrocorticosteron; 11-Dehydrocorticosterone; 11-Oxo-11-deoxycorticosterone; 11-Oxocorticosterone; 17-(1-Keto-2-Hydroxyethyl)-D4-androsten-3; 11-dione; 17-Deoxycortisone; 21-Hydroxypregn-4-ene-3; 11; 20-trione; 21-Hydroxypregn-4-ene-3; 11-20-trione; 4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnene-21-ol-3; 11; 20-trione; Dehydrocorticosterone; Dehydrocortocicosterone; Kendall'S compound A          		None	None	None	7.30833	8.874	7.34567	8.3085	6.31067	6.921	7.07875	7.37625	6.93833	6.36633	7.36633	5.91467	6.8685	6.73833	7.68	5.273	5.26767	7.80067	
343.9949266_MZ	C21H28O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11-Dehydrocorticosterone or Formebolone or 19-Oxo-deoxycorticosterone 	11-Dehydro-Corticosterone; 11-Dehydrocorticosteron; 11-Dehydrocorticosterone; 11-Oxo-11-deoxycorticosterone; 11-Oxocorticosterone; 17-(1-Keto-2-Hydroxyethyl)-D4-androsten-3; 11-dione; 17-Deoxycortisone; 21-Hydroxypregn-4-ene-3; 11; 20-trione; 21-Hydroxypregn-4-ene-3; 11-20-trione; 4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnene-21-ol-3; 11; 20-trione; Dehydrocorticosterone; Dehydrocortocicosterone; Kendall'S compound A          		None	None	None	4.2925	2.9105	5.088	3.114	3.084	1.956	7.462	2.593	3.721	1.139	4.07533	4.277	2.682	3.319	4.26267	
344.1812023_MZ	C21H28O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11-Dehydrocorticosterone or Formebolone or 19-Oxo-deoxycorticosterone 	11-Dehydro-Corticosterone; 11-Dehydrocorticosteron; 11-Dehydrocorticosterone; 11-Oxo-11-deoxycorticosterone; 11-Oxocorticosterone; 17-(1-Keto-2-Hydroxyethyl)-D4-androsten-3; 11-dione; 17-Deoxycortisone; 21-Hydroxypregn-4-ene-3; 11; 20-trione; 21-Hydroxypregn-4-ene-3; 11-20-trione; 4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnene-21-ol-3; 11; 20-trione; Dehydrocorticosterone; Dehydrocortocicosterone; Kendall'S compound A          		None	None	None	6.72375	4.2465	8.66975	6.41675	6.1535	5.763	5.73625	6.4135	5.37175	7.48675	6.86925	6.584	7.3035	6.1235	7.09575	6.3585	7.602	6.82475	
345.1331663_MZ	C10H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate	5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside  		None	None	None	5.09233	5.52867	6.906	5.51775	5.83225	4.595	4.142	5.81125	5.9985	7.59833	8.338	5.47767	5.98725	4.814	5.715	5.124	4.63275	5.78525	
345.1430869_MZ	C10H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate	5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside  		None	None	None	8.22475	8.5345	7.59325	7.5775	8.4645	7.214	8.98225	7.8915	8.12125	8.417	8.36	8.3975	9.007	8.52925	8.5445	7.30725	8.12675	8.615	
345.1621722_MZ	C10H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate	5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside  		None	None	None	6.059	6.3	5.75767	5.81525	6.98625	5.332	5.9325	5.823	6.30325	5.75225	6.1315	6.6125	5.6775	6.488	5.60475	6.71675	6.214	6.1595	
345.1800660_MZ	C10H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate	5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside  		None	None	None	6.089	6.28275	8.1065	5.76933	6.28725	10.622	7.37	7.08175	7.7565	7.8215	7.20175	6.298	9.2075	6.0725	6.00525	7.40475	7.85425	6.87125	
345.1933124_MZ	C10H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate	5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside  		None	None	None	2.827	3.8275	7.242	3.054	4.672	4.37167	2.3825	4.114	2.794	4.6065	
345.2013770_MZ	C10H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate	5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside  		None	None	None	4.798	5.3575	5.744	4.7325	5.6075	4.174	5.61975	6.15	5.50425	4.732	6.132	4.87825	4.366	5.884	5.4035	5.68675	6.6545	5.736	
345.2026474_MZ	C10H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate	5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside  		None	None	None	9.52425	10.4695	10.751	10.0555	10.3523	9.665	9.67725	10.2365	9.95025	9.878	10.5085	9.79425	10.0085	10.5487	10.2793	10.753	10.494	10.0107	
345.2281257_MZ	C10H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate	5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside  		None	None	None	9.3035	7.8785	9.2415	6.14033	5.61267	4.091	11.9845	6.5875	6.51367	7.8415	6.89567	6.73	5.9075	6.46133	10.6585	2.698	4.62	10.406	
345.2282892_MZ	C10H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate	5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside  		None	None	None	9.2255	9.5675	8.5585	7.61667	6.95567	7.403	10.5715	10.1825	7.152	8.0275	10.5055	8.5205	5.043	5.38475	10.1695	6.387	7.4665	6.35425	
345.2370958_MZ	C10H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate	5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside  		None	None	None	6.39	6.5735	6.58433	6.08967	5.15067	6.681	4.48875	4.99925	5.09133	4.94267	5.8685	3.99167	4.6625	6.01133	6.269	4.8035	5.242	5.20575	
345.2425391_MZ	C10H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate	5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside  		None	None	None	12.7455	12.3588	11.8383	11.585	12.3842	13.266	12.91	12.668	12.9132	11.57	12.7355	12.2083	12.1193	11.9467	12.0983	12.87	12.5098	12.6095	
346.1160027_MZ	C10H14N5O7P	Un	1.0	None	None	None	None	Putative assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate	5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside  		None	None	None	6.72	6.9395	5.155	6.494	5.668	5.329	6.977	5.688	6.3695	5.404	8.0855	5.1785	5.114	
346.1621351_MZ	C10H14N5O7P	Un	1.0	None	None	None	None	Putative assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate	5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside  		None	None	None	4.464	0.993	5.5175	1.329	3.5195	1.378	3.82125	2.942	1.779	0.253	2.1495	
346.1704822_MZ	C10H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate	5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside  		None	None	None	4.11633	3.682	5.91875	3.686	4.62233	5.239	5.52875	5.437	4.64367	5.01175	4.25133	5.188	5.0495	5.0055	4.7265	4.797	5.06975	
346.1794583_MZ	C10H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate	5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside  		None	None	None	5.6805	6.174	7.40167	5.901	4.15967	5.353	5.87625	6.23325	4.97833	5.13367	4.91275	4.61767	5.45475	4.52133	7.878	2.731	6.08667	4.38725	
346.1829708_MZ	C10H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate	5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside  		None	None	None	6.699	7.2175	5.2565	5.66133	6.326	6.001	7.17325	7.1385	7.113	7.459	6.6955	5.41033	6.435	6.12625	6.01025	4.45275	4.465	7.142	
346.1889272_MZ	C10H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate	5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside  		None	None	None	4.0505	4.788	2.01367	3.934	3.233	4.617	4.797	4.60975	4.68667	4.5765	5.65333	4.876	4.7335	2.832	5.17833	3.3325	3.567	5.2585	
346.1956264_MZ	C10H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate	5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside  		None	None	None	3.25433	4.267	2.703	3.009	4.477	3.119	1.476	2.824	4.211	4.8385	3.85	3.877	3.213	2.95767	5.283	2.7235	4.074	4.59375	
346.2574743_MZ	C10H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate	5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside  		None	None	None	4.6085	4.30175	6.657	3.294	2.55125	1.116	7.327	5.12375	7.32967	5.2685	6.39675	5.14725	2.92075	5.342	4.76975	4.159	4.58725	5.43375	
347.1138392_MZ	C10H13N4O8P	Un	1.0	None	None	None	None	Putative assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	6.7905	5.02625	2.122	6.45533	5.683	2.9515	3.65933	5.327	4.5575	4.368	6.01625	7.991	4.078	4.4415	6.219	7.095	3.5925	
347.1348773_MZ	C10H13N4O8P	Un	1.0	None	None	None	None	Putative assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	4.69267	5.09533	4.96867	4.369	5.59367	5.901	4.31925	5.07875	4.519	5.6415	5.49733	6.1485	4.86175	4.9665	4.49367	5.478	4.37333	4.85975	
347.1483148_MZ	C10H13N4O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	3.733	4.908	3.471	4.9785	3.972	4.386	4.4655	4.641	4.25833	4.693	4.892	4.413	5.0135	3.793	4.58767	4.528	5.032	4.0855	
347.1574339_MZ	C10H13N4O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	6.55125	6.68525	7.024	6.50433	6.859	5.219	7.187	7.168	6.8005	6.5185	7.15475	6.88375	6.605	7.19875	7.73275	6.3865	6.479	7.546	
347.1588168_MZ	C10H13N4O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	5.78025	6.92633	7.293	5.37325	5.94575	6.241	6.60525	6.8825	6.398	5.70525	6.86675	5.995	5.4595	6.99025	6.931	6.999	6.2305	6.559	
347.1597859_MZ	C10H13N4O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	8.9905	9.3235	8.36125	8.34725	9.541	8.567	8.92025	8.9405	8.80625	7.9875	9.46775	9.462	8.62925	9.60675	9.54975	9.3375	8.924	9.573	
347.1828472_MZ	C10H13N4O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	5.27925	5.715	5.54125	5.18075	5.7675	2.559	5.10775	5.22975	5.132	5.16425	5.401	5.574	4.3555	5.98575	5.33675	5.8875	5.377	5.286	
347.1892807_MZ	C10H13N4O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	5.85375	6.254	7.01775	5.95533	5.23375	5.866	5.7395	6.532	6.379	5.28433	6.49975	6.097	4.69275	6.037	6.25425	6.3655	5.138	6.36925	
347.1903479_MZ	C10H13N4O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	5.55625	5.252	7.57475	6.5515	5.4345	6.163	4.51675	6.3195	6.10533	7.11	6.80733	4.15	4.3545	5.943	6.316	5.02875	6.02075	5.94575	
347.1904643_MZ	C10H13N4O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	4.441	5.644	4.22267	4.502	5.842	4.091	5.808	5.65675	4.671	5.896	6.68167	5.11825	5.53267	5.30125	5.42633	4.77767	5.062	5.3	
347.2091959_MZ	C10H13N4O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	3.396	5.062	4.4	4.40267	3.67633	3.869	6.418	4.24075	5.663	4.9855	4.40867	3.78867	4.51233	4.741	5.2615	3.235	4.533	4.5055	
347.2183432_MZ	C10H13N4O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	6.2695	6.508	7.478	5.65875	5.62	6.353	6.71467	6.36775	6.11625	6.00067	7.15125	6.13425	3.77625	7.0355	6.392	7.0845	6.67675	5.98025	
347.2201358_MZ	C10H13N4O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	6.54275	8.36375	6.82325	5.921	7.849	7.128	4.56525	7.278	6.5655	6.184	7.10475	6.995	7.51675	8.28	7.14275	8.49825	8.6315	7.185	
347.2206811_MZ	C10H13N4O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	6.617	5.46167	6.13733	6.36425	6.51433	6.213	4.46333	6.119	4.3525	7.681	5.831	7.73133	4.9225	5.21225	3.281	6.23375	5.57475	6.0245	
347.2229383_MZ	C10H13N4O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	10.4585	11.3527	10.6455	10.4495	10.611	10.856	10.019	10.462	10.583	9.89025	11.1065	10.5533	10.3383	11.1615	10.776	11.162	11.4668	10.635	
347.2407633_MZ	C10H13N4O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	5.53325	6.09575	7.627	4.125	4.391	5.056	6.33675	7.79525	5.75075	5.24	6.85875	5.857	3.1525	5.82	6.81375	6.634	6.63625	6.399	
347.2417193_MZ	C10H13N4O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	6.58	2.46967	3.1875	2.548	1.857	6.727	4.622	4.55567	3.5745	4.07325	1.153	2.04	3.35925	5.56733	1.382	1.693	6.05833	
347.2421223_MZ	C10H13N4O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	5.3135	5.418	4.44	5.522	3.20633	8.1965	6.06	5.9685	3.8685	6.6415	4.283	2.596	5.894	7.5295	2.4865	4.768	
347.2432311_MZ	C10H13N4O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	4.288	2.7315	1.16467	10.069	7.402	4.634	2.471	6.985	3.429	7.9835	0.868	5.55867	
348.1442688_MZ	C10H13N4O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosinic acid or Inosine 2'-phosphate	2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate                		None	None	None	5.94125	6.65775	4.80975	4.8375	7.49133	8.315	3.4725	5.89675	4.406	5.4635	4.38467	7.4965	6.185	3.60167	4.1415	7.66575	7.50867	4.21833	
348.1853982_MZ	C19H38O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C19H38O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0)		None	None	None	5.551	5.71325	6.3875	5.45267	5.31575	3.88	5.69675	6.67025	5.319	6.20267	6.1615	5.3645	5.19633	5.879	6.221	6.323	4.9445	6.61625	
349.0727387_MZ	C19H38O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C19H38O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0)		None	None	None	4.36	0.7935	1.03633	3.874	3.1355	0.9095	2.74675	2.458	3.813	1.78033	1.5485	6.64	3.524	3.6835	5.134	1.621	3.60033	
349.1104030_MZ	C19H38O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C19H38O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0)		None	None	None	6.34067	7.5495	6.51767	7.7895	7.067	8.096	5.403	7.0685	6.45733	6.37767	5.15367	6.01925	6.43775	4.99333	4.57875	5.89925	5.77	7.5295	
349.1661276_MZ	C19H38O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C19H38O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0)		None	None	None	5.226	5.27675	4.66367	4.67167	5.892	3.252	3.067	5.69333	4.17375	3.894	5.40925	5.963	1.857	4.51567	5.87067	4.431	3.818	6.27625	
349.1801905_MZ	C19H38O4	Un	1.0	None	None	None	None	Putative assignment. Monoglyceride with formula C19H38O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0)		None	None	None	7.3985	7.06625	6.92725	7.251	7.72625	7.944	6.124	6.424	6.678	6.86175	6.861	7.31775	7.0195	6.687	6.62425	7.31875	7.10675	6.8285	
349.2002023_MZ	C19H38O4	Un	1.0	None	None	None	None	Putative assignment. Monoglyceride with formula C19H38O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0)		None	None	None	2.50733	4.733	3.31025	2.425	3.417	4.053	3.79075	4.77533	4.7985	3.3845	3.687	3.93475	3.53	4.54875	4.55733	6.334	6.03	4.95975	
349.2007077_MZ	C19H38O4	Un	1.0	None	None	None	None	Putative assignment. Monoglyceride with formula C19H38O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0)		None	None	None	4.368	5.674	2.096	3.33167	5.244	4.466	4.23133	4.3765	4.509	2.588	4.8035	5.75033	5.79733	5.98675	6.378	6.38875	6.24025	6.08375	
349.2018057_MZ	C19H38O4	Un	1.0	None	None	None	None	Putative assignment. Monoglyceride with formula C19H38O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0)		None	None	None	4.87975	4.51933	5.3155	2.231	5.84467	7.164	4.1745	3.96325	4.056	1.558	5.78875	5.24125	3.39625	4.36175	5.66075	6.6915	4.7355	4.45967	
349.2018159_MZ	C19H38O4	Un	1.0	None	None	None	None	Putative assignment. Monoglyceride with formula C19H38O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0)		None	None	None	4.477	3.11367	3.42533	3.704	3.853	3.73567	2.016	3.51825	6.18525	1.857	2.925	3.78667	4.12433	4.884	3.19767	
349.2018567_MZ	C19H38O4	Un	1.0	None	None	None	None	Putative assignment. Monoglyceride with formula C19H38O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0)		None	None	None	3.4005	5.13725	2.234	4.33867	4.8635	5.436	2.8915	5.32375	4.4205	3.06075	4.63275	6.09833	3.2715	4.54275	4.24467	7.06475	5.42767	6.60733	
349.2019239_MZ	C19H38O4	Un	1.0	None	None	None	None	Putative assignment. Monoglyceride with formula C19H38O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0)		None	None	None	5.01175	5.37925	4.429	4.11567	6.78175	6.139	2.329	6.0	3.46367	3.601	3.95333	6.46125	3.8445	5.133	4.45533	4.53175	5.44925	5.62775	
349.2021070_MZ	C19H38O4	Un	1.0	None	None	None	None	Putative assignment. Monoglyceride with formula C19H38O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0)		None	None	None	2.7815	6.113	2.338	0.976	2.58	4.861	2.15633	5.0	3.283	3.3835	4.518	
349.2021238_MZ	C19H38O4	Un	1.0	None	None	None	None	Putative assignment. Monoglyceride with formula C19H38O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0)		None	None	None	5.5995	5.63775	4.32825	4.6635	5.31875	6.394	4.812	5.36475	4.73025	4.47	5.3985	5.136	4.43967	5.80075	4.9735	6.239	4.62733	5.023	
349.2021761_MZ	C19H38O4	Un	1.0	None	None	None	None	Putative assignment. Monoglyceride with formula C19H38O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0)		None	None	None	3.328	5.27775	1.80333	2.9465	4.176	6.28	3.371	3.707	3.56933	1.9515	2.85675	4.062	3.41275	4.65275	4.64875	6.19125	5.72233	5.0945	
349.2358094_MZ	C19H38O4	Un	1.0	None	None	None	None	Putative assignment. Monoglyceride with formula C19H38O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0)		None	None	None	6.18633	5.846	5.65475	6.717	5.7145	6.677	4.656	4.627	4.71525	7.609	5.711	8.3045	4.8665	5.61525	5.844	7.6705	6.1255	6.372	
349.2378028_MZ	C19H38O4	Un	1.0	None	None	None	None	Putative assignment. Monoglyceride with formula C19H38O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0)		None	None	None	3.177	4.298	3.022	2.98	4.1	1.06775	4.387	4.01	4.2385	3.8225	4.41467	2.35867	2.309	2.911	4.39867	4.729	
349.2387775_MZ	C19H38O4	Un	1.0	None	None	None	None	Putative assignment. Monoglyceride with formula C19H38O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0)		None	None	None	6.78525	6.89525	4.13367	2.413	3.47067	8.34	6.313	7.42925	5.8145	5.723	4.40025	5.70025	3.597	4.639	5.5625	6.2275	7.37225	6.75425	
350.1092889_MZ	C19H38O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C19H38O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0)		None	None	None	2.66833	5.22375	2.8915	1.57267	0.016	4.19775	5.86333	4.24633	5.09325	4.598	2.515	1.389	1.342	5.085	4.876	3.85667	
350.1094252_MZ	C19H38O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride with formula C19H38O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0)		None	None	None	6.0335	6.3	8.22275	5.18367	6.041	6.2735	7.50833	5.566	5.05375	6.823	6.949	5.094	2.029	5.6345	4.64433	8.57167	7.84	
351.0549816_MZ	C18H24O5S	Un	1.0	None	None	None	None	Putative assignment. The estrogen patch is a delivery system for estradiol used as hormone replacement therapy to treat the symptoms of menopause, such as hot flashes and vaginal dryness, and to prevent osteoporosis. Originally marketed as Vivelle(Novartis), it was discontinued in 2003 and reintroduced in a smaller form as Vivelle-Dot. Although the estrogen is given transdermally rather than in the standard oral tablets, the estrogen patch carries similar risks and benefits as more conventional forms of estrogen-only hormone replacement therapy.	1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulfate; 1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulphate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulfate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulphate; Alora; BEDOs; beta-Estradiol 3-sulfate; beta-Estradiol 3-sulphate; Climara; Esclim; Estrace; Estraderm; Estradiol; Estring; Estrogel; Fempatch; Gynodiol; Innofem; Menostar; Vagifem; Vivelle       		None	None	None	6.085	2.0995	7.122	6.678	4.247	4.866	6.2735	4.1865	2.54	4.139	1.755	7.01	
351.0582954_MZ	C18H24O5S	Un	1.0	None	None	None	None	Putative assignment. The estrogen patch is a delivery system for estradiol used as hormone replacement therapy to treat the symptoms of menopause, such as hot flashes and vaginal dryness, and to prevent osteoporosis. Originally marketed as Vivelle(Novartis), it was discontinued in 2003 and reintroduced in a smaller form as Vivelle-Dot. Although the estrogen is given transdermally rather than in the standard oral tablets, the estrogen patch carries similar risks and benefits as more conventional forms of estrogen-only hormone replacement therapy.	1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulfate; 1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulphate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulfate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulphate; Alora; BEDOs; beta-Estradiol 3-sulfate; beta-Estradiol 3-sulphate; Climara; Esclim; Estrace; Estraderm; Estradiol; Estring; Estrogel; Fempatch; Gynodiol; Innofem; Menostar; Vagifem; Vivelle       		None	None	None	3.18	2.646	3.54433	3.6325	1.689	4.66525	1.62067	0.5245	1.924	2.41733	1.252	4.535	3.5615	2.135	
351.0854623_MZ	C18H24O5S	Un	1.0	None	None	None	None	Putative assignment. The estrogen patch is a delivery system for estradiol used as hormone replacement therapy to treat the symptoms of menopause, such as hot flashes and vaginal dryness, and to prevent osteoporosis. Originally marketed as Vivelle(Novartis), it was discontinued in 2003 and reintroduced in a smaller form as Vivelle-Dot. Although the estrogen is given transdermally rather than in the standard oral tablets, the estrogen patch carries similar risks and benefits as more conventional forms of estrogen-only hormone replacement therapy.	1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulfate; 1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulphate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulfate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulphate; Alora; BEDOs; beta-Estradiol 3-sulfate; beta-Estradiol 3-sulphate; Climara; Esclim; Estrace; Estraderm; Estradiol; Estring; Estrogel; Fempatch; Gynodiol; Innofem; Menostar; Vagifem; Vivelle       		None	None	None	5.60233	6.48567	5.7065	6.7205	6.46267	6.437	7.008	5.486	4.87	6.2245	7.7725	6.08125	6.466	5.13033	7.837	5.5425	5.8805	5.971	
351.0870874_MZ	C18H24O5S	Un	1.0	None	None	None	None	Putative assignment. The estrogen patch is a delivery system for estradiol used as hormone replacement therapy to treat the symptoms of menopause, such as hot flashes and vaginal dryness, and to prevent osteoporosis. Originally marketed as Vivelle(Novartis), it was discontinued in 2003 and reintroduced in a smaller form as Vivelle-Dot. Although the estrogen is given transdermally rather than in the standard oral tablets, the estrogen patch carries similar risks and benefits as more conventional forms of estrogen-only hormone replacement therapy.	1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulfate; 1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulphate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulfate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulphate; Alora; BEDOs; beta-Estradiol 3-sulfate; beta-Estradiol 3-sulphate; Climara; Esclim; Estrace; Estraderm; Estradiol; Estring; Estrogel; Fempatch; Gynodiol; Innofem; Menostar; Vagifem; Vivelle       		None	None	None	6.402	7.19025	4.279	5.02775	7.65433	7.682	4.16033	5.1045	5.04075	7.0205	6.31133	8.02	5.83025	4.34075	6.2485	6.27925	4.62967	5.21975	
351.1324313_MZ	C18H24O5S	Un	1.0	None	None	None	None	The estrogen patch is a delivery system for estradiol used as hormone replacement therapy to treat the symptoms of menopause, such as hot flashes and vaginal dryness, and to prevent osteoporosis. Originally marketed as Vivelle(Novartis), it was discontinued in 2003 and reintroduced in a smaller form as Vivelle-Dot. Although the estrogen is given transdermally rather than in the standard oral tablets, the estrogen patch carries similar risks and benefits as more conventional forms of estrogen-only hormone replacement therapy.	1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulfate; 1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulphate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulfate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulphate; Alora; BEDOs; beta-Estradiol 3-sulfate; beta-Estradiol 3-sulphate; Climara; Esclim; Estrace; Estraderm; Estradiol; Estring; Estrogel; Fempatch; Gynodiol; Innofem; Menostar; Vagifem; Vivelle       		None	None	None	6.60575	6.1855	7.91	6.6	6.21375	7.343	7.33925	7.71825	6.17575	6.07925	6.94225	7.485	6.3285	6.72275	7.75425	7.22925	7.5695	7.12925	
351.2070086_MZ	C20H28O4	Un	1.0	None	None	None	None	Carnosic acid or 11b-Hydroxyprogesterone	(11beta)-11-hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxyprogesterone; 11b-Hydroxyprogesterone; 11beta-hydroxypregn-4-ene-3; 20-dione; 11beta-Hydroxyprogesterone; 21-Deoxycorticosterone              		None	None	None	5.662	6.9895	5.585	5.29625	5.31325	7.371	5.339	5.28775	5.5475	4.91733	5.552	5.7225	6.00675	6.62825	6.11575	7.71175	6.994	6.274	
351.2079588_MZ	C20H28O4	Un	1.0	None	None	None	None	Carnosic acid or 11b-Hydroxyprogesterone	(11beta)-11-hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxyprogesterone; 11b-Hydroxyprogesterone; 11beta-hydroxypregn-4-ene-3; 20-dione; 11beta-Hydroxyprogesterone; 21-Deoxycorticosterone              		None	None	None	5.91025	6.874	5.74725	6.08425	6.634	7.013	6.33667	6.40075	6.338	6.252	6.47475	6.43625	6.72267	7.18225	6.91675	7.64625	7.46625	7.21425	
351.2151122_MZ	C20H28O4	Un	1.0	None	None	None	None	Carnosic acid or 11b-Hydroxyprogesterone	(11beta)-11-hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxyprogesterone; 11b-Hydroxyprogesterone; 11beta-hydroxypregn-4-ene-3; 20-dione; 11beta-Hydroxyprogesterone; 21-Deoxycorticosterone              		None	None	None	4.01	3.973	3.97833	3.22	3.5015	4.898	4.25425	3.5455	3.398	3.869	2.936	1.885	3.668	3.76633	3.525	5.01267	6.03875	
351.2175753_MZ	C20H28O4	Un	1.0	None	None	None	None	Carnosic acid or 11b-Hydroxyprogesterone	(11beta)-11-hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxyprogesterone; 11b-Hydroxyprogesterone; 11beta-hydroxypregn-4-ene-3; 20-dione; 11beta-Hydroxyprogesterone; 21-Deoxycorticosterone              		None	None	None	2.55767	4.629	3.73833	8.647	3.567	4.361	3.269	5.1645	4.477	2.685	5.025	4.801	3.981	3.55875	5.375	5.6595	6.063	6.40333	
351.2179954_MZ	C20H28O4	Un	1.0	None	None	None	None	Carnosic acid or 11b-Hydroxyprogesterone	(11beta)-11-hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxyprogesterone; 11b-Hydroxyprogesterone; 11beta-hydroxypregn-4-ene-3; 20-dione; 11beta-Hydroxyprogesterone; 21-Deoxycorticosterone              		None	None	None	5.57767	1.775	0.915	3.589	1.148	0.386	3.83325	4.0675	2.73	0.9425	6.95967	4.1915	5.45967	6.104	
351.2435542_MZ	C21H36O4	Un	1.0	None	None	None	None	Monoglyceride with formula C21H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-(6Z; 9Z; 12Z-Octadecatrienoyl)-rac-glycerol; 2-g-Linolenoyl-glycerol; 2-gamma-Linolenoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/18:3); MAG(0:0/18:3n6); MAG(0:0/18:3w6); MAG(18:3); MG(0:0/18:3); MG(0:0/18:3n6); MG(0:0/18:3w6); MG(18:3)          		None	None	None	0.519	1.0365	1.442	2.855	0.082	4.611	0.893333	4.86933	2.4065	2.5655	1.89433	0.079	1.28075	3.372	2.4295	2.3345	2.721	
351.2519954_MZ	C21H36O4	Un	1.0	None	None	None	None	Monoglyceride with formula C21H36O4	1-Monoacylglyceride; 1-Monoacylglycerol; 2-(6Z; 9Z; 12Z-Octadecatrienoyl)-rac-glycerol; 2-g-Linolenoyl-glycerol; 2-gamma-Linolenoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/18:3); MAG(0:0/18:3n6); MAG(0:0/18:3w6); MAG(18:3); MG(0:0/18:3); MG(0:0/18:3n6); MG(0:0/18:3w6); MG(18:3)          		None	None	None	6.01625	6.7675	5.9185	6.1625	5.864	6.299	5.8065	5.63775	5.125	5.20125	5.3975	6.214	5.3605	4.9115	6.13975	6.32825	5.89325	5.68675	
352.1225507_MZ	C20H19NO5	Un	1.0	None	None	None	None	Protopine is a benzylisoquinoline alkaloid occurring in opium poppies and other plants of the family papaveraceae. It has been found to inhibit histamine H1 receptors and platelet aggregation, and acts as an opioid analgesic.	Biflorine; Corydinine; Fumarine; Hypercorine; Macleyine; Protopin  		None	None	None	3.262	7.95967	5.949	2.4765	2.687	2.885	2.59	5.1855	0.005	
352.1251249_MZ	C20H19NO5	Un	1.0	None	None	None	None	Protopine is a benzylisoquinoline alkaloid occurring in opium poppies and other plants of the family papaveraceae. It has been found to inhibit histamine H1 receptors and platelet aggregation, and acts as an opioid analgesic.	Biflorine; Corydinine; Fumarine; Hypercorine; Macleyine; Protopin  		None	None	None	3.2755	7.06125	5.79567	4.364	3.95633	6.82233	2.97167	4.312	5.286	4.37267	2.397	8.879	3.254	8.72	4.8565	
352.1513852_MZ	C20H19NO5	Un	1.0	None	None	None	None	Putative assignment. Protopine is a benzylisoquinoline alkaloid occurring in opium poppies and other plants of the family papaveraceae. It has been found to inhibit histamine H1 receptors and platelet aggregation, and acts as an opioid analgesic.	Biflorine; Corydinine; Fumarine; Hypercorine; Macleyine; Protopin  		None	None	None	5.9815	5.5735	5.63067	5.33667	5.36825	5.108	5.642	4.8995	4.42233	6.177	6.22575	4.034	4.7545	4.961	5.78825	4.7175	5.02867	4.7615	
352.1986418_MZ	C20H19NO5	Un	1.0	None	None	None	None	Putative assignment. Protopine is a benzylisoquinoline alkaloid occurring in opium poppies and other plants of the family papaveraceae. It has been found to inhibit histamine H1 receptors and platelet aggregation, and acts as an opioid analgesic.	Biflorine; Corydinine; Fumarine; Hypercorine; Macleyine; Protopin  		None	None	None	5.134	2.2855	4.788	2.0575	2.984	3.661	1.523	2.16	2.391	4.12925	3.00133	2.1	2.88467	1.172	2.08633	2.311	2.6825	3.899	
353.1014626_MZ	C9H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-].	2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate                 		None	None	None	7.00267	5.2955	7.70967	6.864	2.8445	8.068	6.99967	7.288	3.545	4.0115	6.286	5.09133	2.5495	5.229	5.18875	7.604	4.64567	4.96067	
353.1020621_MZ	C9H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-].	2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate                 		None	None	None	7.28275	8.073	7.016	9.82175	9.2285	10.253	8.0445	8.504	8.00525	6.85433	6.6995	6.71225	4.91625	9.03025	7.031	5.786	6.9245	7.753	
353.1024591_MZ	C9H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-].	2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate                 		None	None	None	9.576	10.9738	8.77525	9.781	10.7235	11.548	8.62475	9.74175	8.96775	8.9045	9.17525	10.7188	9.52475	9.44675	8.92525	10.5192	9.39625	9.39425	
353.1829741_MZ	C9H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-].	2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate                 		None	None	None	4.96633	6.2805	6.26	5.6015	4.86475	4.039	7.831	5.87	6.24567	6.8445	6.013	5.44367	5.43667	5.8255	5.58325	5.80375	4.815	5.28475	
353.2266349_MZ	C9H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-].	2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate                 		None	None	None	5.8355	5.42625	5.17825	5.273	5.89475	6.208	6.9155	5.625	6.406	5.21375	6.13725	5.8135	5.35325	5.951	5.60125	5.68	4.88275	6.019	
353.2351267_MZ	C9H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-].	2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate                 		None	None	None	2.006	2.938	1.4725	1.30267	0.871333	0.052	5.284	2.172	5.69833	3.1185	3.80333	3.23575	2.021	2.915	2.8415	2.4145	1.361	3.3895	
353.2355322_MZ	C9H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-].	2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate                 		None	None	None	10.5302	10.2185	10.7405	10.717	9.60225	9.903	11.0975	10.042	10.5955	10.6038	10.9572	10.139	10.1138	10.1298	11.0395	10.2487	10.2347	11.012	
353.2415371_MZ	C9H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-].	2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate                 		None	None	None	9.37975	9.6225	8.38575	9.408	9.2985	9.716	10.1005	9.29175	10.0782	9.72425	9.72675	9.49625	9.33275	9.6115	9.35075	9.92175	9.6	9.486	
353.2419702_MZ	C9H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-].	2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate                 		None	None	None	9.57225	9.22325	8.93275	9.3175	8.90175	9.047	9.93175	8.467	9.83575	9.9745	9.345	9.873	9.3285	9.94375	9.82875	9.53425	9.10625	9.66825	
353.2425659_MZ	C9H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-].	2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate                 		None	None	None	4.14275	5.128	2.23275	5.45575	4.11675	6.283	5.20375	5.311	6.058	3.3995	5.4015	4.5665	4.91575	5.32	5.49875	4.534	5.30767	5.65725	
353.2438342_MZ	C9H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-].	2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate                 		None	None	None	9.20025	9.03525	7.07725	7.986	8.7995	10.178	9.6545	9.46475	10.01	8.51575	9.13025	8.65625	9.00275	8.1985	8.047	8.97425	8.84875	9.195	
354.0289260_MZ	C9H14N5O7P	Un	1.0	None	None	None	None	Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-].	2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate                 		None	None	None	6.3485	4.114	3.963	3.456	4.111	4.3735	4.402	3.514	5.799	6.1345	2.658	5.6695	
355.0695330_MZ	C9H14N5O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-].	2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate                 		None	None	None	0.745	0.311	0.184	1.6755	2.49	0.434	1.95775	0.392667	1.6785	1.13767	0.550333	2.4755	0.838667	4.819	0.321	0.061	2.214	
355.1237039_MZ	C11H19N3O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	5.31975	5.39	5.45875	4.221	5.31933	5.915	5.544	6.45675	5.02133	5.849	4.38775	5.315	6.2215	5.05125	4.701	4.78575	5.217	4.94875	
355.1360274_MZ	C11H19N3O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	5.84125	5.95067	5.83075	5.862	6.778	5.772	6.73375	6.5465	5.726	5.506	5.99925	5.46175	5.60425	5.81325	5.69633	6.0315	6.21033	5.46775	
355.1520336_MZ	C11H19N3O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	6.0055	7.1135	3.82667	6.101	6.56	5.735	4.95467	6.46	4.99233	6.657	5.95267	4.985	6.413	6.03233	6.825	5.6755	6.68	4.70425	
355.1582891_MZ	C11H19N3O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	6.79975	7.31225	6.71775	7.12525	6.4085	8.525	6.53425	6.53625	6.7355	6.2375	5.29675	6.44475	5.65575	6.08425	6.57025	7.101	6.48225	6.519	
355.1738954_MZ	C11H19N3O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	5.7135	5.859	5.0235	3.335	6.074	6.4565	4.4335	4.675	7.1215	
355.2081333_MZ	C11H19N3O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	4.91875	4.789	5.193	4.38225	4.93	4.68	5.7245	4.68675	4.74725	4.1845	5.0305	4.9345	4.7615	5.06275	4.61525	5.3455	4.86375	4.80475	
355.2164983_MZ	C11H19N3O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	4.1915	4.53567	4.1	4.27767	5.29	5.25	5.27125	4.75775	5.899	4.75775	4.59125	4.55675	3.68833	5.22375	5.255	4.558	4.1385	4.877	
355.2176387_MZ	C11H19N3O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	6.1905	5.67625	6.406	6.106	5.5835	6.351	6.10175	5.4365	5.6735	5.4645	5.988	5.51	5.099	5.69225	5.94125	6.0195	5.558	5.6735	
355.2185530_MZ	C11H19N3O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	3.94367	3.11925	3.63725	3.16175	3.655	2.41	4.31	3.849	4.0185	3.55325	3.9955	4.00525	3.274	3.60225	3.283	4.3415	3.307	3.2005	
355.2548171_MZ	C11H19N3O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	11.5275	11.4288	11.212	12.1412	10.7332	11.207	11.2268	10.277	11.6372	12.1818	11.488	11.4417	11.5787	11.3092	11.7308	11.01	11.2858	11.6962	
355.2564293_MZ	C11H19N3O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	6.49775	6.59075	5.339	5.0995	5.93225	6.694	7.3175	5.80575	7.18775	6.17375	6.5945	6.357	4.51167	5.9915	5.798	6.2285	5.9935	6.92175	
355.2591401_MZ	C11H19N3O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	9.74875	9.72975	9.6125	9.533	9.31425	9.288	9.71725	8.5505	9.83375	10.2415	9.2515	9.798	8.96525	9.66325	10.6283	9.32875	9.4835	10.1362	
355.3217099_MZ	C11H19N3O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	8.0155	8.508	6.5375	6.23625	8.40275	5.761	5.914	6.69325	6.963	6.536	7.7185	8.61575	7.7315	6.05175	6.98225	7.57225	8.127	7.742	
356.1446942_MZ	C11H19N3O7S	Un	1.0	None	None	None	None	Putative assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	6.065	4.909	4.997	5.708	7.17733	6.641	4.05125	6.66675	5.31075	6.294	5.603	6.60267	7.06967	5.86633	6.081	5.322	6.5405	5.524	
356.1461720_MZ	C11H19N3O7S	Un	1.0	None	None	None	None	Putative assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	1.604	1.783	3.9	3.6055	1.7725	2.603	2.639	1.981	1.178	3.0755	3.244	2.556	2.6265	2.726	3.825	4.876	
356.1520993_MZ	C11H19N3O7S	Un	1.0	None	None	None	None	Putative assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	5.22275	7.102	4.817	7.01425	7.91	6.248	4.28967	6.36325	4.73333	5.43067	5.55525	6.0525	6.545	5.42333	4.3135	6.833	7.3195	5.018	
356.2077233_MZ	C11H19N3O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	1.853	3.505	8.0735	2.497	4.8885	1.615	3.448	3.212	5.148	4.983	
356.2110879_MZ	C11H19N3O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	4.611	6.1135	1.782	4.0905	4.75367	2.907	4.61233	3.99325	6.10833	5.2595	5.37	4.32167	4.48	4.806	5.4355	3.3445	5.13	4.62033	
356.2147298_MZ	C11H19N3O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	5.31975	6.045	4.95475	6.4625	5.0635	6.785	7.3285	6.40975	6.46125	7.02533	6.89175	3.532	4.88567	5.64975	6.90775	6.26875	4.465	6.4135	
356.2151107_MZ	C11H19N3O7S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555).	S-Hydroxymethyl-glutathione                 		None	None	None	7.45075	4.5765	5.399	6.223	6.8945	0.741	6.44175	7.383	7.313	7.4885	6.2115	5.27033	7.61325	5.99025	7.084	6.687	5.74	6.6115	
357.0799767_MZ	C14H19N2O7P	Un	1.0	None	None	None	None	N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole (or alpha-ribazole-5'-Phosphate) is an intermediate in Riboflavin metabolism. In particular, alpha-Ribazole 5'-phosphate is converted from Dimethylbenzimidazole via the enzyme nicotinate-nucleotide-dimethylbenzimidazole. phosphoribosyltransferase (EC 2.4.2.21). It is then converted to alpha-Ribazole via the enzyme (EC 3.1.3.-).	alpha-Ribazole 5'-phosphate; alpha-Ribazole-5'-P; alpha-Ribazole-5'-PO4; N1-(5-Phospho-alpha-D-ribosyl)-5; 6-dimethylbenzimidazole; N1-(5-Phospho-alpha-delta-ribosyl)-5; 6-dimethylbenzimidazole               		None	None	None	6.025	5.58725	8.78025	6.50375	6.2115	8.643	6.8455	6.39925	5.96075	7.2755	6.405	7.37375	6.613	5.45125	5.61067	7.63275	6.0495	5.89433	
357.1611323_MZ	C21H26O5	Un	1.0	None	None	None	None	Malabaricone C is an antimicrobial resorcinol found in nutmeg, the dried seed covers of Myristica fragrans and Myristica malabarica (rampatri). This Compound exhibits strong antifungal and antibacterial activity. (PMID 1955885, 10501006). Malabaricone C a diarylnonanoid, shows strong scavenging activity. (PMID 16104820).	Malabaricone c                 		None	None	None	4.6365	5.9805	5.177	5.19633	4.979	4.066	4.34425	5.11775	5.29267	4.93233	4.6825	4.511	5.2425	5.37233	5.373	4.4875	5.056	4.64067	
357.1611728_MZ	C21H26O5	Un	1.0	None	None	None	None	Malabaricone C is an antimicrobial resorcinol found in nutmeg, the dried seed covers of Myristica fragrans and Myristica malabarica (rampatri). This Compound exhibits strong antifungal and antibacterial activity. (PMID 1955885, 10501006). Malabaricone C a diarylnonanoid, shows strong scavenging activity. (PMID 16104820).	Malabaricone c                 		None	None	None	6.6985	6.744	7.15325	5.80325	7.57075	7.406	7.5995	7.67075	6.7885	7.47267	7.92775	6.082	6.00075	7.86075	7.542	7.6665	7.22925	7.907	
357.1748139_MZ	C21H26O5	Un	1.0	None	None	None	None	Malabaricone C is an antimicrobial resorcinol found in nutmeg, the dried seed covers of Myristica fragrans and Myristica malabarica (rampatri). This Compound exhibits strong antifungal and antibacterial activity. (PMID 1955885, 10501006). Malabaricone C a diarylnonanoid, shows strong scavenging activity. (PMID 16104820).	Malabaricone c                 		None	None	None	7.63375	5.63067	6.744	6.37867	5.119	8.323	7.44025	6.94233	7.451	7.784	5.90367	4.15125	6.9355	9.75075	7.1575	5.582	8.005	
357.2344946_MZ	C20H38O5	Un	1.0	None	None	None	None	13,14-Dihydro PGF-1alpha is a prostanoid. Prostanoids is a term that collectively describes prostaglandins, prostacyclines and thromboxanes. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 16986207).	13; 14-Dihydro PGF-1a; 13; 14-Dihydro PGF-1alpha		None	None	None	7.7655	6.83325	7.42225	6.7715	7.8585	7.167	8.79775	8.22475	8.809	8.02325	8.012	7.97625	7.32525	7.61725	8.09825	8.653	7.89125	8.55525	
357.2404464_MZ	C20H38O5	Un	1.0	None	None	None	None	13,14-Dihydro PGF-1alpha is a prostanoid. Prostanoids is a term that collectively describes prostaglandins, prostacyclines and thromboxanes. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 16986207).	13; 14-Dihydro PGF-1a; 13; 14-Dihydro PGF-1alpha		None	None	None	10.9207	9.90875	10.8108	9.55625	10.0013	10.441	10.765	9.81875	11.4485	11.029	9.7225	10.3798	10.213	9.3645	10.4548	11.531	10.588	10.4675	
358.1167487_MZ	C16H21NO7	Un	1.0	None	None	None	None	5-Hydroxytryptophol glucuronide (GTOL) is the major excretion form of 5-hydroxytryptophol (5-HTOL), a minor serotonin metabolite under normal conditions. Because the concentration of 5-HTOL is markedly increased following consumption of alcohol, measurement of 5-HTOL is used as a sensitive biomarker for detection of recent alcohol intake. PMID: 15664340. 5-Hydroxytryptophol glucuronide provided higher diagnostic specificity and sensitivity than 5-hydroxytryptophol. PMID: 17112495.	5 Hydroxytryptophol glucuronide                 		None	None	None	4.14325	6.0585	7.37325	5.64133	5.419	4.825	5.53567	6.7755	5.3585	6.27575	5.9445	5.8675	6.37525	4.42675	6.34033	5.74767	7.04	5.99775	
358.1314243_MZ	C16H21NO7	Un	1.0	None	None	None	None	5-Hydroxytryptophol glucuronide (GTOL) is the major excretion form of 5-hydroxytryptophol (5-HTOL), a minor serotonin metabolite under normal conditions. Because the concentration of 5-HTOL is markedly increased following consumption of alcohol, measurement of 5-HTOL is used as a sensitive biomarker for detection of recent alcohol intake. PMID: 15664340. 5-Hydroxytryptophol glucuronide provided higher diagnostic specificity and sensitivity than 5-hydroxytryptophol. PMID: 17112495.	5 Hydroxytryptophol glucuronide                 		None	None	None	7.57375	7.54833	8.26275	7.94175	8.72675	8.232	7.19175	8.7335	7.62025	7.849	7.7775	8.6545	8.85275	7.45925	6.73075	7.948	8.29425	7.8995	
358.1907875_MZ	C21H27O5	Un	1.0	None	None	None	None	19-hydroxydeoxycorticosterone (19,21-dihydroxy-4-pregnen-3,20-dione), 19-oxo-deoxycorticosterone (21-hydroxy-4-pregnen-3,19,20-trione), and 19-oic-deoxycorticosterone (19-oic-21-hydroxy-4-pregnen-3,20-dione)are formed from precursor deoxycorticosterone by adrenal glands obtained from intact rats and from rats undergoing adrenal regeneration.rat adrenals have the enzymes required to convert deoxycorticosterone to 19-hydroxydeoxycorticosterone, 19-oxo-deoxycorticosterone, and 19-oic-deoxycorticosterone; however, rat adrenals do not convert deoxycorticosterone or any of the oxygenated metabolites to 19-nor-deoxycorticosterone (21-hydroxy-19-nor-4-pregnen-3,20-dione). It is possible, however, that 19-nor-deoxycorticosterone is formed at peripheral sites from the oxygenated deoxycorticosterone precursors.	21-Hydroxy-3; 20-dioxopregn-4-en-19-oate; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid anion                		None	None	None	3.536	6.079	5.24867	4.42	5.12267	2.551	4.43667	4.6265	4.76875	6.6795	4.89925	5.548	5.153	3.83767	5.13867	4.113	4.56267	4.789	
358.1986861_MZ	C21H27O5	Un	1.0	None	None	None	None	19-hydroxydeoxycorticosterone (19,21-dihydroxy-4-pregnen-3,20-dione), 19-oxo-deoxycorticosterone (21-hydroxy-4-pregnen-3,19,20-trione), and 19-oic-deoxycorticosterone (19-oic-21-hydroxy-4-pregnen-3,20-dione)are formed from precursor deoxycorticosterone by adrenal glands obtained from intact rats and from rats undergoing adrenal regeneration.rat adrenals have the enzymes required to convert deoxycorticosterone to 19-hydroxydeoxycorticosterone, 19-oxo-deoxycorticosterone, and 19-oic-deoxycorticosterone; however, rat adrenals do not convert deoxycorticosterone or any of the oxygenated metabolites to 19-nor-deoxycorticosterone (21-hydroxy-19-nor-4-pregnen-3,20-dione). It is possible, however, that 19-nor-deoxycorticosterone is formed at peripheral sites from the oxygenated deoxycorticosterone precursors.	21-Hydroxy-3; 20-dioxopregn-4-en-19-oate; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid anion                		None	None	None	8.185	6.757	5.647	5.093	5.915	8.491	4.958	5.666	6.744	6.152	
358.1987932_MZ	C21H27O5	Un	1.0	None	None	None	None	19-hydroxydeoxycorticosterone (19,21-dihydroxy-4-pregnen-3,20-dione), 19-oxo-deoxycorticosterone (21-hydroxy-4-pregnen-3,19,20-trione), and 19-oic-deoxycorticosterone (19-oic-21-hydroxy-4-pregnen-3,20-dione)are formed from precursor deoxycorticosterone by adrenal glands obtained from intact rats and from rats undergoing adrenal regeneration.rat adrenals have the enzymes required to convert deoxycorticosterone to 19-hydroxydeoxycorticosterone, 19-oxo-deoxycorticosterone, and 19-oic-deoxycorticosterone; however, rat adrenals do not convert deoxycorticosterone or any of the oxygenated metabolites to 19-nor-deoxycorticosterone (21-hydroxy-19-nor-4-pregnen-3,20-dione). It is possible, however, that 19-nor-deoxycorticosterone is formed at peripheral sites from the oxygenated deoxycorticosterone precursors.	21-Hydroxy-3; 20-dioxopregn-4-en-19-oate; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid anion                		None	None	None	7.882	4.216	5.68	2.76	2.502	2.693	5.4595	6.35	5.8025	3.69	6.426	5.42725	
358.2024828_MZ	C21H27O5	Un	1.0	None	None	None	None	19-hydroxydeoxycorticosterone (19,21-dihydroxy-4-pregnen-3,20-dione), 19-oxo-deoxycorticosterone (21-hydroxy-4-pregnen-3,19,20-trione), and 19-oic-deoxycorticosterone (19-oic-21-hydroxy-4-pregnen-3,20-dione)are formed from precursor deoxycorticosterone by adrenal glands obtained from intact rats and from rats undergoing adrenal regeneration.rat adrenals have the enzymes required to convert deoxycorticosterone to 19-hydroxydeoxycorticosterone, 19-oxo-deoxycorticosterone, and 19-oic-deoxycorticosterone; however, rat adrenals do not convert deoxycorticosterone or any of the oxygenated metabolites to 19-nor-deoxycorticosterone (21-hydroxy-19-nor-4-pregnen-3,20-dione). It is possible, however, that 19-nor-deoxycorticosterone is formed at peripheral sites from the oxygenated deoxycorticosterone precursors.	21-Hydroxy-3; 20-dioxopregn-4-en-19-oate; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid anion                		None	None	None	8.1075	8.48575	8.154	7.621	8.7245	8.316	9.39325	8.84425	8.965	8.025	8.90475	9.36825	7.4635	8.9115	8.61425	8.7185	9.2915	9.208	
358.2057912_MZ	C21H27O5	Un	1.0	None	None	None	None	19-hydroxydeoxycorticosterone (19,21-dihydroxy-4-pregnen-3,20-dione), 19-oxo-deoxycorticosterone (21-hydroxy-4-pregnen-3,19,20-trione), and 19-oic-deoxycorticosterone (19-oic-21-hydroxy-4-pregnen-3,20-dione)are formed from precursor deoxycorticosterone by adrenal glands obtained from intact rats and from rats undergoing adrenal regeneration.rat adrenals have the enzymes required to convert deoxycorticosterone to 19-hydroxydeoxycorticosterone, 19-oxo-deoxycorticosterone, and 19-oic-deoxycorticosterone; however, rat adrenals do not convert deoxycorticosterone or any of the oxygenated metabolites to 19-nor-deoxycorticosterone (21-hydroxy-19-nor-4-pregnen-3,20-dione). It is possible, however, that 19-nor-deoxycorticosterone is formed at peripheral sites from the oxygenated deoxycorticosterone precursors.	21-Hydroxy-3; 20-dioxopregn-4-en-19-oate; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid anion                		None	None	None	2.86167	3.709	1.9845	6.004	4.83667	3.3535	1.321	4.1405	6.36	2.294	2.75233	2.881	4.549	4.86525	4.3055	
358.9959037_MZ	C15H31N6O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator.	KT(1-3)                 		None	None	None	4.76833	5.1425	5.659	4.522	5.966	6.8655	4.37325	5.75967	6.054	5.5045	5.30667	6.03667	6.101	5.888	3.635	6.101	6.07425	
359.1804848_MZ	C15H31N6O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator.	KT(1-3)                 		None	None	None	6.7055	7.079	6.17925	5.76075	7.3165	6.081	7.1725	6.96625	6.906	6.447	7.093	7.13475	5.96825	7.48275	7.05425	7.68425	6.81025	7.4375	
359.1895908_MZ	C15H31N6O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator.	KT(1-3)                 		None	None	None	5.68967	6.541	5.90067	5.26725	6.69533	4.878	7.62	6.41825	6.0465	6.06767	6.46575	5.1975	5.77467	6.2015	5.42525	5.82233	4.71367	5.8155	
359.1895926_MZ	C15H31N6O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator.	KT(1-3)                 		None	None	None	5.853	5.42267	5.12933	4.7695	6.04875	5.101	6.49775	5.91925	6.119	5.921	5.815	5.34375	4.8245	6.518	4.8555	6.10425	5.616	6.17	
359.1899049_MZ	C15H31N6O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator.	KT(1-3)                 		None	None	None	13.0317	9.99825	12.8348	11.2355	8.928	8.153	13.2435	12.5195	10.9405	11.6337	12.0183	10.6523	10.5763	12.0165	13.6912	9.05125	10.378	12.7913	
359.2049982_MZ	C15H31N6O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator.	KT(1-3)                 		None	None	None	4.767	4.789	3.969	4.951	4.0605	7.166	4.203	5.315	4.872	6.2015	2.612	5.724	6.812	4.1	6.234	
359.2154120_MZ	C15H31N6O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator.	KT(1-3)                 		None	None	None	4.599	5.635	6.10775	4.86867	4.909	7.15967	5.3435	5.468	5.2625	5.25025	3.868	3.7455	5.50625	5.3935	5.013	4.48633	5.32925	
359.2186850_MZ	C15H31N6O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator.	KT(1-3)                 		None	None	None	3.406	2.64	6.6065	2.471	4.4915	3.766	2.744	1.809	3.2015	2.554	3.861	
359.2554293_MZ	C15H31N6O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator.	KT(1-3)                 		None	None	None	9.12525	8.54575	7.6315	7.60575	8.96375	9.204	9.24125	8.7835	10.2025	9.125	9.11925	9.129	9.4705	8.05075	9.4955	9.7905	8.792	9.384	
359.2555099_MZ	C15H31N6O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator.	KT(1-3)                 		None	None	None	9.83925	9.47975	8.16925	8.39125	9.7535	10.343	9.108	9.7535	10.5588	9.6195	9.511	10.0247	10.0968	9.02275	9.564	10.616	10.1187	9.93225	
360.1649744_MZ	C21H30O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione	11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid		None	None	None	5.167	7.07225	4.178	4.853	7.44267	7.217	3.90567	5.694	5.90567	5.589	4.169	6.421	6.29925	3.38175	4.9945	7.354	6.63667	4.314	
360.2119097_MZ	C21H30O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione	11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid		None	None	None	4.092	3.457	2.053	3.43433	5.63725	2.585	2.199	3.95225	4.71467	4.9715	5.38175	3.91667	4.852	4.56675	5.395	1.83633	3.222	6.87025	
360.2215353_MZ	C21H30O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione	11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid		None	None	None	8.46525	8.9045	8.21425	8.483	8.8395	8.929	9.13425	8.61875	8.8325	8.558	8.4985	9.58075	8.0515	8.636	8.176	9.06175	10.004	8.54125	
361.0891188_MZ	C21H30O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione	11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid		None	None	None	5.3365	6.6385	5.592	3.601	3.28033	2.617	3.14525	5.83133	5.047	4.454	5.8965	2.80267	3.49725	4.383	6.2055	2.439	0.841667	
361.1069299_MZ	C21H30O5	Un	1.0	None	None	None	None	Putative assignment. Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione	11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid		None	None	None	5.9155	4.20075	5.74875	4.4505	4.04075	4.49	5.3845	5.65025	4.1165	4.69967	5.23975	5.3925	4.494	4.739	6.0415	5.221	5.40525	5.37125	
361.1071264_MZ	C21H30O5	Un	1.0	None	None	None	None	Putative assignment. Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione	11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid		None	None	None	5.652	4.333	5.397	3.78475	3.81367	3.47	5.03225	4.424	3.45325	3.26475	4.63975	5.85367	4.3675	4.139	5.70833	4.38925	5.07725	5.03025	
361.1658893_MZ	C21H30O5	Un	1.0	None	None	None	None	Putative assignment. Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione	11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid		None	None	None	8.14575	7.72075	7.51225	7.97375	7.52075	8.084	7.7225	7.382	7.568	7.65525	7.66725	7.78725	7.40675	7.5435	7.43325	8.12725	7.6545	7.5705	
361.1717092_MZ	C21H30O5	Un	1.0	None	None	None	None	Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione	11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid		None	None	None	8.2175	8.1925	7.8135	8.13875	8.07675	8.212	8.01325	7.87175	7.9845	7.80025	7.81025	8.454	7.41925	7.79675	7.76875	8.4975	8.49725	7.8525	
361.1819190_MZ	C21H30O5	Un	1.0	None	None	None	None	Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione	11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid		None	None	None	3.68	4.083	4.075	4.624	4.246	3.854	3.4785	3.9025	3.90267	4.85967	4.53267	4.7095	4.55867	4.11125	5.0355	3.12533	3.677	4.46467	
361.2229750_MZ	C21H30O5	Un	1.0	None	None	None	None	Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione	11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid		None	None	None	6.87667	8.04633	6.46075	6.15933	7.87733	8.122	7.424	7.90525	6.62275	8.646	10.005	7.1135	6.214	6.4615	8.09533	6.394	7.13767	7.1215	
361.2314171_MZ	C21H30O5	Un	1.0	None	None	None	None	Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione	11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid		None	None	None	6.2045	6.0425	5.05775	5.607	4.84267	5.279	8.703	4.4375	5.342	6.1095	5.09833	5.686	5.092	4.75933	6.1245	5.502	4.5885	6.726	
361.2330374_MZ	C21H30O5	Un	1.0	None	None	None	None	Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione	11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid		None	None	None	8.063	7.8585	6.663	5.4255	8.1455	8.396	8.5495	8.41175	8.5605	6.52225	8.21025	7.58425	6.91625	7.457	6.886	8.76725	8.25675	8.424	
361.2365925_MZ	C21H30O5	Un	1.0	None	None	None	None	Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione	11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid		None	None	None	2.90433	1.0625	0.3655	0.038	0.21	0.3255	1.56	1.3735	6.0645	1.321	1.04	0.1205	3.748	0.342	0.129667	
362.0707605_MZ	C10H14N5O8P	Un	1.0	None	None	None	None	Guanosine monophosphate or 8-Oxo-dGMP	5'-GMP; E 626; GMP; Guanidine monophosphate; Guanosine 5'-monophosphate; Guanosine 5'-phosphate; Guanosine 5'-phosphorate; Guanosine 5'-phosphoric acid; Guanosine monophosphate; Guanosine-5'-monophosphate; Guanosine-5'-phosphate; Guanosine-phosphate; Guanylate; Guanylic acid 		None	None	None	6.926	2.772	4.1255	5.801	7.736	2.733	2.455	4.257	1.2295	3.4535	6.5895	1.511	
362.1635008_MZ	C10H14N5O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Guanosine monophosphate or 8-Oxo-dGMP	5'-GMP; E 626; GMP; Guanidine monophosphate; Guanosine 5'-monophosphate; Guanosine 5'-phosphate; Guanosine 5'-phosphorate; Guanosine 5'-phosphoric acid; Guanosine monophosphate; Guanosine-5'-monophosphate; Guanosine-5'-phosphate; Guanosine-phosphate; Guanylate; Guanylic acid 		None	None	None	4.275	4.631	5.507	4.563	5.29367	4.696	5.068	5.11467	5.317	4.9725	4.32275	5.183	5.91675	5.46475	3.86625	4.734	5.45125	
362.1875344_MZ	C10H14N5O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Guanosine monophosphate or 8-Oxo-dGMP	5'-GMP; E 626; GMP; Guanidine monophosphate; Guanosine 5'-monophosphate; Guanosine 5'-phosphate; Guanosine 5'-phosphorate; Guanosine 5'-phosphoric acid; Guanosine monophosphate; Guanosine-5'-monophosphate; Guanosine-5'-phosphate; Guanosine-phosphate; Guanylate; Guanylic acid 		None	None	None	3.52767	3.7485	3.9455	3.85675	4.12267	3.13425	4.56225	3.948	5.507	5.0135	4.77367	5.84925	3.97267	4.4535	3.662	4.24475	5.86833	
362.2044293_MZ	C10H14N5O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Guanosine monophosphate or 8-Oxo-dGMP	5'-GMP; E 626; GMP; Guanidine monophosphate; Guanosine 5'-monophosphate; Guanosine 5'-phosphate; Guanosine 5'-phosphorate; Guanosine 5'-phosphoric acid; Guanosine monophosphate; Guanosine-5'-monophosphate; Guanosine-5'-phosphate; Guanosine-phosphate; Guanylate; Guanylic acid 		None	None	None	4.74167	4.7755	6.3205	4.85733	1.7525	4.917	3.83433	4.8055	6.876	5.78875	3.20633	4.445	4.6925	4.2855	3.889	5.1225	5.47825	
362.2271115_MZ	C10H14N5O8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Guanosine monophosphate or 8-Oxo-dGMP	5'-GMP; E 626; GMP; Guanidine monophosphate; Guanosine 5'-monophosphate; Guanosine 5'-phosphate; Guanosine 5'-phosphorate; Guanosine 5'-phosphoric acid; Guanosine monophosphate; Guanosine-5'-monophosphate; Guanosine-5'-phosphate; Guanosine-phosphate; Guanylate; Guanylic acid 		None	None	None	0.5245	3.121	0.196	5.909	0.247	1.382	0.145	1.119	0.492	1.58033	1.9775	1.681	3.426	1.3885	0.131	0.061	
363.1421260_MZ	C20H28O6	Un	1.0	None	None	None	None	Putative assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	(5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4)                		None	None	None	6.18	6.9295	6.05233	5.64733	7.061	6.907	5.41	7.05925	5.85225	6.409	5.21025	5.98525	6.686	6.412	6.2695	4.081	6.3715	5.85125	
363.1459168_MZ	C20H28O6	Un	1.0	None	None	None	None	12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	(5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4)                		None	None	None	4.56667	7.1315	2.66533	5.8285	4.25567	3.844	5.13633	5.2555	4.38933	5.2535	4.48325	4.037	3.95567	6.7515	5.25233	3.708	3.972	7.3615	
363.1531013_MZ	C20H28O6	Un	1.0	None	None	None	None	12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	(5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4)                		None	None	None	5.336	4.3625	2.858	3.6155	4.07575	4.213	3.6745	4.18033	4.20675	3.999	3.721	3.58375	4.01825	5.51533	
363.1544134_MZ	C20H28O6	Un	1.0	None	None	None	None	12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	(5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4)                		None	None	None	5.21133	5.52875	6.88975	4.162	6.11775	6.347	5.4385	6.529	5.65725	6.168	6.805	5.80025	5.9375	6.44175	6.90725	5.66925	5.70525	6.02375	
363.1593319_MZ	C20H28O6	Un	1.0	None	None	None	None	12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	(5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4)                		None	None	None	4.439	2.451	5.2855	2.841	2.638	3.265	5.7	5.7825	5.406	3.6135	3.90367	4.144	2.605	5.976	4.1745	3.834	5.525	
363.1814622_MZ	C20H28O6	Un	1.0	None	None	None	None	12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	(5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4)                		None	None	None	4.8565	6.619	5.3135	6.1585	5.032	5.476	6.117	5.19433	5.2715	5.0775	4.61733	4.43	4.555	6.414	7.3185	5.18	4.5175	6.8945	
363.2094720_MZ	C20H28O6	Un	1.0	None	None	None	None	12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	(5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4)                		None	None	None	6.42	6.82775	6.94925	6.1475	6.43125	7.215	6.444	6.74775	6.54375	6.6095	7.34525	6.80725	5.48725	7.1385	6.872	7.78425	6.5285	7.1505	
363.2160264_MZ	C20H28O6	Un	1.0	None	None	None	None	12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	(5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4)                		None	None	None	4.1785	5.0745	8.13125	3.4925	4.36475	5.715	5.2365	6.1705	5.024	3.526	4.50933	4.697	3.9065	5.32	5.24825	6.7515	6.125	4.886	
363.2181515_MZ	C20H28O6	Un	1.0	None	None	None	None	Putative assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	(5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4)                		None	None	None	4.77	2.846	2.1965	1.07267	4.7635	2.644	1.67433	3.41525	2.843	1.81	2.8295	5.80633	6.06075	4.3635	6.241	
363.2185647_MZ	C20H28O6	Un	1.0	None	None	None	None	Putative assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	(5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4)                		None	None	None	6.65875	6.319	4.97625	3.07767	4.998	7.305	6.37025	7.78	5.87	5.32575	6.28675	6.39275	3.61625	6.40775	6.9385	7.96125	7.0515	7.12025	
363.2222937_MZ	C20H28O6	Un	1.0	None	None	None	None	Putative assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	(5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4)                		None	None	None	3.85933	3.68467	4.81275	3.053	4.942	5.65467	5.452	4.117	3.0015	3.87525	5.39533	4.009	4.67	4.1865	5.251	4.3	5.25267	
363.2260069_MZ	C20H28O6	Un	1.0	None	None	None	None	Putative assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	(5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4)                		None	None	None	5.655	6.15933	5.56767	5.914	5.96275	7.545	6.6535	6.9525	6.83625	6.5215	6.59725	5.9705	6.21267	6.15025	5.70433	6.82575	6.36775	6.85075	
363.2512168_MZ	C20H28O6	Un	1.0	None	None	None	None	Putative assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	(5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4)                		None	None	None	9.82075	9.5435	7.94825	7.157	9.8225	10.942	10.0278	10.1552	10.3588	7.7955	9.955	9.58675	9.14875	8.7535	8.77725	10.601	9.56125	9.84175	
363.2536638_MZ	C20H28O6	Un	1.0	None	None	None	None	Putative assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	(5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4)                		None	None	None	5.9895	4.417	4.01967	1.71	5.0485	5.724	6.3035	5.51475	5.728	4.89967	4.8295	5.395	4.0365	3.9835	4.50025	5.4615	6.90025	7.115	
364.0868559_MZ	C20H28O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	(5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4)                		None	None	None	3.86567	2.309	3.22167	3.48	2.527	5.464	7.071	1.254	2.955	2.776	1.24	3.039	4.83	9.585	4.321	
364.0871932_MZ	C20H28O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	(5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4)                		None	None	None	2.1205	2.701	1.879	1.925	1.76833	0.96875	5.0405	2.361	1.841	1.881	0.984	1.436	1.199	5.381	0.946333	
364.1249050_MZ	C20H28O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	(5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4)                		None	None	None	3.047	5.83167	3.6755	1.882	3.9335	4.3395	2.404	3.3325	3.78	0.689	4.831	1.456	4.622	5.55933	3.2125	
364.1249294_MZ	C20H28O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	(5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4)                		None	None	None	3.8205	4.22525	3.57667	3.09575	5.048	8.2005	3.94833	4.54333	4.492	3.6385	3.407	1.775	3.8	4.821	5.342	
364.1854261_MZ	C20H28O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	(5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4)                		None	None	None	1.269	1.465	2.7625	0.617	0.228	0.985	0.372	3.875	6.104	1.01567	3.903	2.05233	0.9145	3.70967	
365.1051443_MZ	C20H30O6	Un	1.0	None	None	None	None	Putative assignment. 20-Carboxyleukotriene B4 or 20-COOH-10,11-dihydro-LTB4	(5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioate; (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioic acid; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioate; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioic acid; 20-Carboxy-leukotriene- B4; 20-Carboxy-LTB4; 20-Carboxyleukotriene B4; 20-COOH-Leukotriene B4; 20-COOH-LTB4; 20-Hydroxy-20-oxo-leukotriene B4; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoate; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoic acid; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioate; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioic acid; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioate; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioic acid		None	None	None	6.185	5.943	6.679	6.127	5.874	8.171	4.426	6.03575	4.586	7.0555	5.11325	5.74175	5.7295	5.851	7.258	5.4445	7.4945	5.58175	
365.1362431_MZ	C20H30O6	Un	1.0	None	None	None	None	Putative assignment. 20-Carboxyleukotriene B4 or 20-COOH-10,11-dihydro-LTB4	(5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioate; (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioic acid; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioate; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioic acid; 20-Carboxy-leukotriene- B4; 20-Carboxy-LTB4; 20-Carboxyleukotriene B4; 20-COOH-Leukotriene B4; 20-COOH-LTB4; 20-Hydroxy-20-oxo-leukotriene B4; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoate; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoic acid; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioate; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioic acid; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioate; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioic acid		None	None	None	5.03167	6.338	4.923	5.234	6.87433	4.981	5.07975	5.6945	5.15875	5.66725	5.157	4.961	6.9495	4.75525	4.65633	5.6235	5.84425	4.741	
365.1966988_MZ	C20H30O6	Un	1.0	None	None	None	None	20-Carboxyleukotriene B4 or 20-COOH-10,11-dihydro-LTB4	(5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioate; (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioic acid; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioate; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioic acid; 20-Carboxy-leukotriene- B4; 20-Carboxy-LTB4; 20-Carboxyleukotriene B4; 20-COOH-Leukotriene B4; 20-COOH-LTB4; 20-Hydroxy-20-oxo-leukotriene B4; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoate; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoic acid; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioate; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioic acid; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioate; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioic acid		None	None	None	3.692	3.66175	2.478	2.9315	2.551	1.851	3.808	2.9325	1.218	4.7035	3.087	2.513	3.62575	5.85733	4.0565	4.47275	4.98267	
365.1969504_MZ	C20H30O6	Un	1.0	None	None	None	None	20-Carboxyleukotriene B4 or 20-COOH-10,11-dihydro-LTB4	(5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioate; (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioic acid; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioate; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioic acid; 20-Carboxy-leukotriene- B4; 20-Carboxy-LTB4; 20-Carboxyleukotriene B4; 20-COOH-Leukotriene B4; 20-COOH-LTB4; 20-Hydroxy-20-oxo-leukotriene B4; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoate; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoic acid; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioate; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioic acid; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioate; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioic acid		None	None	None	4.777	4.89825	4.26	4.4005	4.58	3.153	4.89325	4.30425	4.76525	3.14367	4.6755	4.156	4.026	5.393	4.84125	6.0605	5.728	5.97167	
365.1974879_MZ	C20H30O6	Un	1.0	None	None	None	None	20-Carboxyleukotriene B4 or 20-COOH-10,11-dihydro-LTB4	(5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioate; (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioic acid; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioate; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioic acid; 20-Carboxy-leukotriene- B4; 20-Carboxy-LTB4; 20-Carboxyleukotriene B4; 20-COOH-Leukotriene B4; 20-COOH-LTB4; 20-Hydroxy-20-oxo-leukotriene B4; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoate; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoic acid; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioate; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioic acid; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioate; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioic acid		None	None	None	5.60725	7.43967	6.938	6.91733	6.855	7.465	4.9805	7.25075	6.29075	6.14967	7.36975	6.42867	5.99325	7.279	6.122	6.58225	5.86625	7.27175	
365.2114175_MZ	C20H30O6	Un	1.0	None	None	None	None	20-Carboxyleukotriene B4 or 20-COOH-10,11-dihydro-LTB4	(5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioate; (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioic acid; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioate; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioic acid; 20-Carboxy-leukotriene- B4; 20-Carboxy-LTB4; 20-Carboxyleukotriene B4; 20-COOH-Leukotriene B4; 20-COOH-LTB4; 20-Hydroxy-20-oxo-leukotriene B4; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoate; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoic acid; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioate; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioic acid; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioate; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioic acid		None	None	None	7.3975	7.78325	7.99875	7.3075	7.72175	8.376	8.50525	8.32425	8.17325	6.9295	8.5535	7.57525	6.9655	8.48475	7.69775	8.52775	8.212	8.06575	
365.2297882_MZ	C21H34O5	Un	1.0	None	None	None	None	3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone	2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol             		None	None	None	5.31275	5.809	5.1655	1.78767	4.029	7.324	2.65567	7.60275	6.45067	5.204	5.31325	5.20075	4.869	4.5865	6.71225	7.34425	5.82525	7.70475	
365.2308141_MZ	C21H34O5	Un	1.0	None	None	None	None	3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone	2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol             		None	None	None	4.83275	4.47375	8.84875	3.60333	4.36067	6.224	0.05	6.206	3.965	4.4115	3.824	4.15367	2.85	5.514	6.651	5.48325	7.09075	4.57167	
365.2310574_MZ	C21H34O5	Un	1.0	None	None	None	None	3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone	2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol             		None	None	None	3.2475	4.486	3.906	3.667	7.405	2.8565	2.954	8.573	3.273	
365.2314744_MZ	C21H34O5	Un	1.0	None	None	None	None	3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone	2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol             		None	None	None	5.9075	2.0065	5.148	1.207	3.31475	4.116	6.6705	2.491	6.044	2.822	2.34133	2.4625	3.98	6.81225	2.26	3.28367	
365.2314926_MZ	C21H34O5	Un	1.0	None	None	None	None	3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone	2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol             		None	None	None	3.20233	4.36725	5.12925	0.789	2.931	5.439	0.864	7.068	3.0815	3.538	4.907	2.798	4.062	3.51233	4.971	5.209	4.007	
365.2316719_MZ	C21H34O5	Un	1.0	None	None	None	None	3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone	2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol             		None	None	None	7.01525	7.7355	7.09875	2.687	6.76775	8.046	6.52725	8.525	7.55875	5.94675	5.75175	7.29625	5.301	7.3215	6.6605	8.3075	7.955	7.78925	
365.2321706_MZ	C21H34O5	Un	1.0	None	None	None	None	3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone	2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol             		None	None	None	4.362	5.6085	6.43725	3.47333	5.01475	6.37	4.446	6.11675	3.15167	4.383	4.4945	5.56975	2.89533	5.19375	4.963	5.39425	6.14525	3.949	
365.2322895_MZ	C21H34O5	Un	1.0	None	None	None	None	3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone	2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol             		None	None	None	5.65275	5.9215	6.199	2.33975	3.5555	7.259	3.2995	7.3655	5.25575	3.554	5.9865	5.3125	4.21633	5.6225	6.701	7.3495	6.5875	6.56325	
365.2323805_MZ	C21H34O5	Un	1.0	None	None	None	None	3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone	2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol             		None	None	None	8.6475	8.63325	7.93225	5.367	6.637	9.207	8.0955	9.51825	8.96475	7.526	9.16525	8.12725	6.8605	8.448	9.08025	10.4688	9.188	8.26625	
365.2324012_MZ	C21H34O5	Un	1.0	None	None	None	None	3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone	2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol             		None	None	None	3.626	2.28	5.91175	1.557	2.974	0.441	4.22275	1.907	4.178	2.48933	1.889	4.15875	4.22167	2.279	
365.2324874_MZ	C21H34O5	Un	1.0	None	None	None	None	3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone	2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol             		None	None	None	6.76575	8.07675	6.904	5.71325	6.5215	8.888	4.219	8.226	5.276	5.6995	6.76875	7.3835	5.45325	6.60475	5.99225	8.958	9.02975	6.40567	
365.2335159_MZ	C21H34O5	Un	1.0	None	None	None	None	3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone	2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol             		None	None	None	3.714	7.03975	5.204	2.403	4.4685	7.528	4.695	7.655	5.15775	6.00275	5.069	4.703	4.23467	5.8025	4.60375	6.774	7.79525	3.86467	
366.1046738_MZ	C21H34O5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone	2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol             		None	None	None	2.588	4.0755	1.923	4.0655	2.92025	3.765	3.223	5.262	3.389	3.531	3.74	2.91533	3.8445	3.4135	2.048	3.952	3.46475	
366.1146636_MZ	C21H34O5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone	2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol             		None	None	None	4.4785	2.409	3.928	4.15	4.102	5.592	4.9925	4.204	5.8725	1.922	4.40167	
366.2083487_MZ	C10H13N2O11P_circa	Un	1.0	None	None	None	None	Provisional assignment. Orotidylic acid (OMP), is a pyrimidine nucleotide which is the last intermediate in the biosynthesis of uridine monophosphate. Decarboxylation by Orotidylate decarboxylase affords Uridine 5'-phosphate which is the route to Uridine and its derivatives de novo and consequently one of the most important processes in nucleic acid synthesis (Dictionary of Organic Compounds). In humans, the enzyme UMP synthase converts OMP into uridine 5'- monophosphate. If UMP synthase is defective, orotic aciduria can result. (Wikipedia).	1; 2; 3; 6-Tetrahydro-2; 6-dioxo-3-(5-O-phosphono-b-D-ribofuranosyl)-4-Pyrimidinecarboxylate; 1; 2; 3; 6-Tetrahydro-2; 6-dioxo-3-(5-O-phosphono-b-D-ribofuranosyl)-4-Pyrimidinecarboxylic acid; 1; 2; 3; 6-Tetrahydro-2; 6-dioxo-3-(5-O-phosphono-beta-delta-ribofuranosyl)-4-Pyrimidinecarboxylate; 1; 2; 3; 6-Tetrahydro-2; 6-dioxo-3-(5-O-phosphono-beta-delta-ribofuranosyl)-4-Pyrimidinecarboxylic acid; 2; 6-Dioxo-3-(5-O-phosphono-beta-D-ribofuranosyl)-1; 2; 3; 6-tetrahydropyrimidine-4-carboxylic acid; 2; 6-Dioxo-3-(5-O-phosphono-beta-delta-ribofuranosyl)-1; 2; 3; 6-tetrahydropyrimidine-4-carboxylic acid; 5'-(Dihydrogen phosphate) 6-carboxy-uridine; 5'-(Dihydrogen phosphate) Orotidine; 5'-OMP; 5'-Phosphate Orotidine; 5-(Dihydrogen phosphate)orotidine; 6-Carboxy-5'-uridylate; 6-Carboxy-5'-uridylic acid; Ometoprim; OMP; Omp (nucleotide); Orotidine 5'-(dihydrogen phosphate); Orotidine 5'-monophosphate; Orotidine 5'-phosphate; Orotidine monophosphate; Orotidine-5'-phosphate; Orotidylate; Orotidylic acid      		None	None	None	2.1145	1.3835	3.438	1.3355	2.27867	0.0485	1.4905	2.122	3.45667	2.6805	1.404	3.04367	1.40167	2.3375	0.035	1.7075	2.69367	
367.0971700_MZ	C15H16N4O6	Un	1.0	None	None	None	None	Riboflavin reduced is an intermediate in the metabolism of Porphyrin and chlorophyll. It is a substrate for Flavin reductase.	4a; 5-Dihydroriboflavin; 4a; 5-Dihydroriboflavine; 7; 8-Dimethyl-10-(D-ribo-2; 3; 4; 5-tetrahydroxypentyl)-4a; 5-dihydroisoalloxazine; 7; 8-Dimethyl-10-(D-ribo-2; 3; 4; 5-tetrahydroxypentyl)-5; 10-dihydrobenzo[g]pteridine-2; 4(3H; 4aH)-dione; Reduced riboflavin               		None	None	None	2.60333	4.808	3.74067	2.2905	6.11225	3.3025	1.9195	2.414	0.6785	1.947	5.02533	1.3385	3.46667	1.0655	7.48067	6.26467	3.056	
367.0972485_MZ	C15H16N4O6	Un	1.0	None	None	None	None	Riboflavin reduced is an intermediate in the metabolism of Porphyrin and chlorophyll. It is a substrate for Flavin reductase.	4a; 5-Dihydroriboflavin; 4a; 5-Dihydroriboflavine; 7; 8-Dimethyl-10-(D-ribo-2; 3; 4; 5-tetrahydroxypentyl)-4a; 5-dihydroisoalloxazine; 7; 8-Dimethyl-10-(D-ribo-2; 3; 4; 5-tetrahydroxypentyl)-5; 10-dihydrobenzo[g]pteridine-2; 4(3H; 4aH)-dione; Reduced riboflavin               		None	None	None	2.335	3.456	7.179	3.656	1.0095	3.734	3.08	1.734	3.96533	4.36	
367.2020469_MZ	C20H32O6	Un	1.0	None	None	None	None	19-Hydroxy-PGE2 or 6,15-Diketo,13,14-dihydro-PGF1a or Prostaglandin G2 or 20-Hydroxy-PGE2 or 6-Ketoprostaglandin E1 or 11-Dehydro-thromboxane B2 or Thromboxane B3 or 5(6)-Epoxy Prostaglandin E1	19(R)-Hydroxy-PGE2; 19(R)-Hydroxy-Prostaglandin E2; 19R-19-Hydroxy PGE-2; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoate; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoic acid; Eganoprost  		None	None	None	4.78367	5.37733	4.6365	5.39667	4.3005	4.411	6.3335	5.4155	5.78533	4.41025	5.552	3.88733	4.539	5.71825	5.67833	4.86025	4.721	5.69075	
367.2084237_MZ	C20H32O6	Un	1.0	None	None	None	None	19-Hydroxy-PGE2 or 6,15-Diketo,13,14-dihydro-PGF1a or Prostaglandin G2 or 20-Hydroxy-PGE2 or 6-Ketoprostaglandin E1 or 11-Dehydro-thromboxane B2 or Thromboxane B3 or 5(6)-Epoxy Prostaglandin E1	19(R)-Hydroxy-PGE2; 19(R)-Hydroxy-Prostaglandin E2; 19R-19-Hydroxy PGE-2; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoate; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoic acid; Eganoprost  		None	None	None	11.7882	11.23	12.028	11.0185	11.3448	11.63	12.2025	11.7345	11.5077	11.0162	12.0682	11.4715	10.744	11.844	11.7413	11.252	11.125	12.078	
367.2114640_MZ	C20H32O6	Un	1.0	None	None	None	None	19-Hydroxy-PGE2 or 6,15-Diketo,13,14-dihydro-PGF1a or Prostaglandin G2 or 20-Hydroxy-PGE2 or 6-Ketoprostaglandin E1 or 11-Dehydro-thromboxane B2 or Thromboxane B3 or 5(6)-Epoxy Prostaglandin E1	19(R)-Hydroxy-PGE2; 19(R)-Hydroxy-Prostaglandin E2; 19R-19-Hydroxy PGE-2; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoate; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoic acid; Eganoprost  		None	None	None	4.671	5.6115	3.22825	5.778	4.67833	3.035	7.1035	5.15875	5.575	6.051	6.667	4.037	2.8165	4.60533	6.678	5.352	5.6795	
367.2459616_MZ	C20H32O6	Un	1.0	None	None	None	None	19-Hydroxy-PGE2 or 6,15-Diketo,13,14-dihydro-PGF1a or Prostaglandin G2 or 20-Hydroxy-PGE2 or 6-Ketoprostaglandin E1 or 11-Dehydro-thromboxane B2 or Thromboxane B3 or 5(6)-Epoxy Prostaglandin E1	19(R)-Hydroxy-PGE2; 19(R)-Hydroxy-Prostaglandin E2; 19R-19-Hydroxy PGE-2; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoate; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoic acid; Eganoprost  		None	None	None	3.832	4.48433	2.5625	4.1135	1.54267	2.44533	3.316	3.794	0.589	0.0	1.37967	3.11433	3.998	0.771	3.22433	
367.2463771_MZ	C20H32O6	Un	1.0	None	None	None	None	19-Hydroxy-PGE2 or 6,15-Diketo,13,14-dihydro-PGF1a or Prostaglandin G2 or 20-Hydroxy-PGE2 or 6-Ketoprostaglandin E1 or 11-Dehydro-thromboxane B2 or Thromboxane B3 or 5(6)-Epoxy Prostaglandin E1	19(R)-Hydroxy-PGE2; 19(R)-Hydroxy-Prostaglandin E2; 19R-19-Hydroxy PGE-2; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoate; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoic acid; Eganoprost  		None	None	None	2.546	5.16775	3.894	5.77767	4.31975	3.93833	4.89433	4.236	5.27933	6.63067	4.50667	5.49975	4.77133	8.022	5.612	4.16333	
369.1013369_MZ	C20H30O5	Un	1.0	None	None	None	None	Putative assignment. 8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1	(-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3  		None	None	None	5.684	5.26267	5.254	4.76	5.235	6.701	6.05075	5.98625	5.58733	5.11967	5.13175	5.30167	5.43025	5.911	5.11867	4.28275	5.46275	4.732	
369.1125849_MZ	C20H30O5	Un	1.0	None	None	None	None	Putative assignment. 8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1	(-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3  		None	None	None	8.83475	10.5367	8.3025	9.1505	11.4665	9.312	8.415	8.85575	9.492	9.10275	8.634	11.0595	9.39	10.4753	8.42375	12.3497	10.7972	9.28875	
369.1740787_MZ	C20H30O5	Un	1.0	None	None	None	None	8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1	(-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3  		None	None	None	6.32725	2.515	2.798	2.945	4.3115	1.843	4.259	2.1855	
369.1781059_MZ	C20H30O5	Un	1.0	None	None	None	None	8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1	(-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3  		None	None	None	1.967	4.471	3.895	6.5645	3.9335	3.128	2.5355	3.069	4.5745	1.587	3.9615	4.92	
369.2219518_MZ	C20H30O5	Un	1.0	None	None	None	None	8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1	(-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3  		None	None	None	9.73175	9.07225	9.84025	8.609	9.2375	9.67	10.558	10.0265	9.78525	9.02625	10.1035	9.887	8.958	9.9685	10.0723	9.2075	9.0885	10.5495	
369.2252224_MZ	C20H30O5	Un	1.0	None	None	None	None	8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1	(-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3  		None	None	None	9.476	8.96475	9.172	9.06425	8.911	9.396	10.713	9.49025	9.91425	9.1585	9.76475	9.409	8.45875	9.484	9.59625	8.92825	8.858	10.0112	
369.2289849_MZ	C20H30O5	Un	1.0	None	None	None	None	8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1	(-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3  		None	None	None	10.4745	10.3438	10.1825	10.4478	10.0057	10.308	10.8132	10.0308	10.4653	10.27	10.7118	10.5332	10.1202	10.3167	10.452	10.3313	10.1117	10.636	
370.0554247_MZ	C20H30O5_circa	Un	1.0	None	None	None	None	Provisional assignment. 8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1	(-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3  		None	None	None	5.7145	4.18367	3.837	4.551	3.705	2.81533	3.88225	1.89233	5.169	3.63633	5.02467	5.125	2.63125	4.611	2.718	2.52267	2.82	
370.1173772_MZ	C20H30O5_circa	Un	1.0	None	None	None	None	Provisional assignment. 8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1	(-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3  		None	None	None	6.7515	6.34967	5.02667	7.3175	5.37833	6.703	5.068	5.9135	5.45467	4.614	3.9795	6.634	4.78825	4.2565	6.742	5.373	5.202	3.796	
370.1959385_MZ	C16H13ClO7_circa	Un	1.0	None	None	None	None	Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406).	3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride		None	None	None	5.5425	4.6825	5.48433	6.2	4.75767	0.008	7.20633	5.01125	5.8	5.5095	4.60167	4.192	5.20075	5.0015	5.037	4.22233	4.079	5.18	
370.2332055_MZ	C16H13ClO7_circa	Un	1.0	None	None	None	None	Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406).	3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride		None	None	None	6.31	3.906	4.4365	5.03767	7.63967	3.937	6.98775	6.06775	6.325	7.1655	4.309	5.3705	6.60333	5.592	6.5925	8.069	6.2485	3.481	
371.0834603_MZ	C16H13ClO7	Un	1.0	None	None	None	None	Putative assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406).	3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride		None	None	None	8.176	5.69067	7.3605	5.923	3.90425	9.089	7.22267	6.4465	4.6395	4.73067	5.49025	4.5365	4.56375	5.573	6.02125	6.16367	4.91775	6.693	
371.1086596_MZ	C16H13ClO7	Un	1.0	None	None	None	None	Putative assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406).	3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride		None	None	None	1.4955	1.8625	1.13733	6.511	1.266	2.5945	2.997	2.216	5.641	2.7115	4.7845	2.34433	1.225	2.851	1.8635	5.21	
371.1183277_MZ	C16H13ClO7	Un	1.0	None	None	None	None	Putative assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406).	3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride		None	None	None	5.09	7.16025	7.752	6.80933	5.7685	6.332	6.9335	7.7405	6.0215	5.89325	5.0605	5.104	7.211	5.173	3.10325	7.4505	5.58675	3.885	
371.1322134_MZ	C16H13ClO7	Un	1.0	None	None	None	None	Putative assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406).	3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride		None	None	None	6.24475	8.49075	7.11375	7.4315	8.64425	6.043	7.28025	6.6615	7.1345	7.179	6.91275	7.768	7.54575	7.85125	5.65525	8.832	7.77025	6.712	
371.1545795_MZ	C16H13ClO7_circa	Un	1.0	None	None	None	None	Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406).	3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride		None	None	None	6.0155	5.53625	6.5175	5.6735	6.2615	7.427	6.949	6.66675	5.8305	5.97375	6.48	6.53225	6.622	6.4	6.26775	6.34475	6.29075	6.26275	
371.1758300_MZ	C16H13ClO7_circa	Un	1.0	None	None	None	None	Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406).	3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride		None	None	None	5.709	6.01075	5.95475	5.40067	5.06875	4.444	6.522	6.13425	5.49133	6.33467	5.46225	5.05775	5.393	5.55425	4.622	6.778	4.939	5.411	
371.2190446_MZ	C16H13ClO7_circa	Un	1.0	None	None	None	None	Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406).	3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride		None	None	None	4.72233	5.45267	4.523	5.307	5.27325	3.463	5.609	5.171	5.086	4.742	5.16775	4.78875	4.3745	5.3195	4.5735	5.51725	4.2405	5.331	
371.2475640_MZ	C16H13ClO7_circa	Un	1.0	None	None	None	None	Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406).	3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride		None	None	None	10.3275	10.2405	9.7035	9.64375	10.009	11.02	11.2378	10.4993	10.9792	9.724	10.3258	9.93	9.95575	9.8325	10.0787	10.1783	9.81975	10.553	
371.2515124_MZ	C16H13ClO7_circa	Un	1.0	None	None	None	None	Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406).	3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride		None	None	None	2.621	2.3745	5.2955	0.421	1.608	4.929	3.524	2.40533	3.786	3.00667	3.518	8.739	4.3155	
371.2521793_MZ	C16H13ClO7_circa	Un	1.0	None	None	None	None	Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406).	3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride		None	None	None	11.8392	11.9817	10.9565	11.7428	11.6193	12.263	12.4698	11.5382	12.5525	12.2443	12.037	11.8807	11.745	11.8158	11.5995	12.307	11.7133	11.9945	
371.2564375_MZ	C16H13ClO7_circa	Un	1.0	None	None	None	None	Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406).	3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride		None	None	None	9.88125	9.74175	9.32025	10.0185	8.9425	9.966	9.50975	9.19375	10.3585	10.267	9.77975	10.213	10.0562	9.64975	9.7775	9.675	9.848	9.70375	
371.2568381_MZ	C16H13ClO7_circa	Un	1.0	None	None	None	None	Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406).	3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride		None	None	None	12.148	12.1345	11.6465	11.909	11.6812	11.658	12.2517	10.916	12.6318	12.7642	11.8465	12.6705	12.2507	12.708	12.1915	12.3455	12.1385	12.2675	
372.1313135_MZ	C22H30O5_circa	Un	1.0	None	None	None	None	Provisional assignment. 11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978).	11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA               		None	None	None	4.347	4.441	3.438	4.22167	7.34825	3.982	2.141	2.789	3.71475	2.27425	2.483	6.2775	2.9615	4.51325	2.672	7.9365	5.62225	3.7535	
372.1754094_MZ	C22H30O5_circa	Un	1.0	None	None	None	None	Provisional assignment. 11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978).	11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA               		None	None	None	5.9875	6.9005	5.08233	5.845	6.78667	4.624	5.8005	6.3255	5.567	6.6745	6.37167	7.0215	5.84925	5.21033	5.83133	4.473	4.1115	5.991	
373.1425656_MZ	C22H30O5	Un	1.0	None	None	None	None	Putative assignment. 11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978).	11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA               		None	None	None	7.3645	8.031	8.24675	7.7425	8.4075	7.676	7.9445	8.2015	7.86	6.70933	7.87	7.8865	7.608	8.09825	6.93425	8.4205	8.075	7.8285	
373.1549212_MZ	C22H30O5	Un	1.0	None	None	None	None	Putative assignment. 11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978).	11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA               		None	None	None	6.1715	3.7745	5.492	4.08667	4.74967	3.145	4.337	3.97975	5.224	6.097	5.29133	4.487	4.63	5.70767	5.806	5.008	4.624	5.09475	
373.1682109_MZ	C22H30O5	Un	1.0	None	None	None	None	11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978).	11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA               		None	None	None	7.5655	4.546	7.57025	5.757	3.66533	3.157	8.2825	6.85725	5.83375	6.99575	7.21675	2.93725	5.16475	5.554	8.4625	5.908	6.23433	7.1275	
373.1690852_MZ	C22H30O5	Un	1.0	None	None	None	None	11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978).	11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA               		None	None	None	6.89725	6.71475	6.2785	6.41325	6.24725	6.624	6.6085	7.56875	6.206	6.17475	6.3285	6.66425	5.609	6.34775	6.526	6.398	5.69525	6.424	
373.1837331_MZ	C22H30O5	Un	1.0	None	None	None	None	11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978).	11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA               		None	None	None	2.19467	3.127	5.5545	2.1865	1.827	5.15967	4.03133	4.786	3.444	4.992	1.161	2.6825	4.677	0.138	1.378	4.6325	
373.1842501_MZ	C22H30O5	Un	1.0	None	None	None	None	11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978).	11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA               		None	None	None	5.267	5.4745	3.5305	3.9825	2.83067	6.70975	5.43	7.0725	4.05733	5.48033	2.83067	1.851	5.07467	5.34367	3.043	2.447	5.60467	
373.1852589_MZ	C22H30O5	Un	1.0	None	None	None	None	11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978).	11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA               		None	None	None	3.72133	3.802	3.559	3.58	2.16433	5.836	4.33233	6.3055	4.326	6.4665	1.877	3.1585	4.00833	4.877	3.0575	4.777	7.033	
373.1876153_MZ	C22H30O5	Un	1.0	None	None	None	None	11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978).	11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA               		None	None	None	0.676	5.299	1.57	4.848	1.5855	3.88	2.613	6.4565	4.638	0.689	7.144	4.42167	
373.2024971_MZ	C22H30O5	Un	1.0	None	None	None	None	11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978).	11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA               		None	None	None	2.62733	2.1615	3.96767	2.5925	4.07175	2.825	3.486	2.84725	3.05	2.956	4.12375	2.9575	2.6235	4.20625	3.047	3.4495	4.47933	3.7445	
373.2249295_MZ	C22H30O5	Un	1.0	None	None	None	None	11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978).	11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA               		None	None	None	7.8595	7.8335	8.862	7.1305	7.37675	8.593	7.65975	7.54425	8.0885	7.65925	7.5335	7.759	6.93925	7.73875	7.2385	8.78125	8.2575	7.7085	
373.2688461_MZ	C24H38O3	Un	1.0	None	None	None	None	3b-Hydroxy-5-cholenoic acid is a monohydroxy bile acid of endogenous origin. It is found in biologic fluids beginning in fetal life. (PMID 5567561; 4803245; 93138) Large amounts of 3 beta-hydroxy-5-cholenoic acid could be found in children with the syndrome of hepatic ductular hypoplasia (PMID 3987031).	3b-Hydroxy-5-cholenoate; 3b-Hydroxy-5-cholenoic acid; 3b-Hydroxy-chol-5-en-24-oate; 3b-Hydroxy-chol-5-en-24-oic acid; 3b-Hydroxychol-5-en-24-ate; 3b-Hydroxychol-5-en-24-ic acid; 3b-Hydroxychol-5-en-24-oate; 3b-Hydroxychol-5-en-24-oic acid; 3b-Hydroxychol-5-enoate; 3b-Hydroxychol-5-enoic acid; 3b-Hydroxycholenoate; 3b-Hydroxycholenoic acid; 3beta-Hydroxy-5-cholenic acid; 3beta-Hydroxy-5-cholenoate; 3beta-Hydroxy-5-cholenoic acid; 3beta-Hydroxy-chol-5-en-24-oate; 3beta-Hydroxy-chol-5-en-24-oic acid; 3beta-Hydroxy-delta5-cholenic acid; 3beta-Hydroxychol-5-en-24-oate; 3beta-Hydroxychol-5-en-24-oic acid; Cholenate; Cholenic acid; D5-Cholenate; D5-Cholenic acid		None	None	None	5.41275	5.2415	4.76925	4.677	4.056	5.337	4.7405	4.257	6.1575	6.23133	2.891	5.00525	1.596	4.79725	3.78075	3.17125	4.737	5.26175	
373.2713910_MZ	C24H38O3	Un	1.0	None	None	None	None	3b-Hydroxy-5-cholenoic acid is a monohydroxy bile acid of endogenous origin. It is found in biologic fluids beginning in fetal life. (PMID 5567561; 4803245; 93138) Large amounts of 3 beta-hydroxy-5-cholenoic acid could be found in children with the syndrome of hepatic ductular hypoplasia (PMID 3987031).	3b-Hydroxy-5-cholenoate; 3b-Hydroxy-5-cholenoic acid; 3b-Hydroxy-chol-5-en-24-oate; 3b-Hydroxy-chol-5-en-24-oic acid; 3b-Hydroxychol-5-en-24-ate; 3b-Hydroxychol-5-en-24-ic acid; 3b-Hydroxychol-5-en-24-oate; 3b-Hydroxychol-5-en-24-oic acid; 3b-Hydroxychol-5-enoate; 3b-Hydroxychol-5-enoic acid; 3b-Hydroxycholenoate; 3b-Hydroxycholenoic acid; 3beta-Hydroxy-5-cholenic acid; 3beta-Hydroxy-5-cholenoate; 3beta-Hydroxy-5-cholenoic acid; 3beta-Hydroxy-chol-5-en-24-oate; 3beta-Hydroxy-chol-5-en-24-oic acid; 3beta-Hydroxy-delta5-cholenic acid; 3beta-Hydroxychol-5-en-24-oate; 3beta-Hydroxychol-5-en-24-oic acid; Cholenate; Cholenic acid; D5-Cholenate; D5-Cholenic acid		None	None	None	3.59075	4.32375	3.299	1.4895	4.83967	4.756	3.451	3.194	5.33625	5.36525	2.5645	3.552	1.345	4.96675	3.65567	2.714	5.011	4.4445	
373.5730616_MZ	C24H38O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 3b-Hydroxy-5-cholenoic acid is a monohydroxy bile acid of endogenous origin. It is found in biologic fluids beginning in fetal life. (PMID 5567561; 4803245; 93138) Large amounts of 3 beta-hydroxy-5-cholenoic acid could be found in children with the syndrome of hepatic ductular hypoplasia (PMID 3987031).	3b-Hydroxy-5-cholenoate; 3b-Hydroxy-5-cholenoic acid; 3b-Hydroxy-chol-5-en-24-oate; 3b-Hydroxy-chol-5-en-24-oic acid; 3b-Hydroxychol-5-en-24-ate; 3b-Hydroxychol-5-en-24-ic acid; 3b-Hydroxychol-5-en-24-oate; 3b-Hydroxychol-5-en-24-oic acid; 3b-Hydroxychol-5-enoate; 3b-Hydroxychol-5-enoic acid; 3b-Hydroxycholenoate; 3b-Hydroxycholenoic acid; 3beta-Hydroxy-5-cholenic acid; 3beta-Hydroxy-5-cholenoate; 3beta-Hydroxy-5-cholenoic acid; 3beta-Hydroxy-chol-5-en-24-oate; 3beta-Hydroxy-chol-5-en-24-oic acid; 3beta-Hydroxy-delta5-cholenic acid; 3beta-Hydroxychol-5-en-24-oate; 3beta-Hydroxychol-5-en-24-oic acid; Cholenate; Cholenic acid; D5-Cholenate; D5-Cholenic acid		None	None	None	11.8177	10.129	11.3685	9.9965	11.0175	11.046	10.1715	11.6818	9.48875	10.7065	11.6838	10.7668	10.475	9.932	11.7832	12.1735	10.3177	12.306	
374.1083367_MZ	C24H35O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 6,9,12,15,18,21-Tetracosahexaenoic acid (24:6n-3) is one of the n-3 PUFA and is a very long chain fatty acid. Distribution of 24:6n-3 in marine organisms was investigated by several researchers. Takagi et al. reported relatively high contents of 24:6n-3 in sea lilies and brittle stars (4&#8211;10% of total fatty acids). High 24:6n-3 content was also found in marine coelenterates. In some edible fishes, 24:6n-3 was detected at significant levels (0&#8211;10% of total fatty acids).The existence of 24:6n-3 in mammalian tissues was reported with other very long chain fatty acids in the spermatozoa,the retina, and the brain. Voss et al. reported that 24:6n-3 is formed as an intermediate in the metabolic pathway from 20:5n-3 to 22:6n-3 in rat liver. Even though 24:6n-3 is a PUFA existing in fish and mammalian species, physiological functions of 24:6n-3 have not been studied. As functions to be studied, anti-inflammatory and antiallergic. effects of 24:6n-3 are noteworthy because these events are known to be closely related to the unsaturated fatty acid metabolism such as in the arachidonic acid cascade, and 20:5n-3 and 22:6n-3 were reported to suppress inflammatory actions by influencing arachidonic acid metabolism.s24:6n-3 could inhibit the antigen-stimulated production of LT-related compounds as well as other n-3 polyunsaturated fatty acids (PUFA) such as eicosapentaenoic. acid (20:5n-3) and docosahexaenoic acid (22:6n-3), which are major n-3 PUFA in fish oils; 24:6n-3 was also shown to reduce the histamine content in MC/9 cells at 25 uM (27% reduction from the control), and the effect was diminished with increase of the fatty acid concentration (up to 100 uM). These two n-3 PUFA, 20:5n-3 and 22:6n-3, also reduced the histamine content (16 and 20% reduction at 25 &#956;M, respectively), whereas arachidonic acid (20:4n-6) increased it (18% increase at 25 &#956;M).	6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoate; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid anion; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoate; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoic acid; C 24:6 (N-3); Nisinate; Nisinic acid anion 		None	None	None	3.3315	5.738	6.57033	3.349	4.847	4.06433	5.95667	4.336	5.41	3.98	5.10167	4.798	4.0425	5.781	4.8355	8.26767	3.616	
374.1559572_MZ	C24H35O2	Un	1.0	None	None	None	None	Putative assignment. 6,9,12,15,18,21-Tetracosahexaenoic acid (24:6n-3) is one of the n-3 PUFA and is a very long chain fatty acid. Distribution of 24:6n-3 in marine organisms was investigated by several researchers. Takagi et al. reported relatively high contents of 24:6n-3 in sea lilies and brittle stars (4&#8211;10% of total fatty acids). High 24:6n-3 content was also found in marine coelenterates. In some edible fishes, 24:6n-3 was detected at significant levels (0&#8211;10% of total fatty acids).The existence of 24:6n-3 in mammalian tissues was reported with other very long chain fatty acids in the spermatozoa,the retina, and the brain. Voss et al. reported that 24:6n-3 is formed as an intermediate in the metabolic pathway from 20:5n-3 to 22:6n-3 in rat liver. Even though 24:6n-3 is a PUFA existing in fish and mammalian species, physiological functions of 24:6n-3 have not been studied. As functions to be studied, anti-inflammatory and antiallergic. effects of 24:6n-3 are noteworthy because these events are known to be closely related to the unsaturated fatty acid metabolism such as in the arachidonic acid cascade, and 20:5n-3 and 22:6n-3 were reported to suppress inflammatory actions by influencing arachidonic acid metabolism.s24:6n-3 could inhibit the antigen-stimulated production of LT-related compounds as well as other n-3 polyunsaturated fatty acids (PUFA) such as eicosapentaenoic. acid (20:5n-3) and docosahexaenoic acid (22:6n-3), which are major n-3 PUFA in fish oils; 24:6n-3 was also shown to reduce the histamine content in MC/9 cells at 25 uM (27% reduction from the control), and the effect was diminished with increase of the fatty acid concentration (up to 100 uM). These two n-3 PUFA, 20:5n-3 and 22:6n-3, also reduced the histamine content (16 and 20% reduction at 25 &#956;M, respectively), whereas arachidonic acid (20:4n-6) increased it (18% increase at 25 &#956;M).	6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoate; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid anion; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoate; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoic acid; C 24:6 (N-3); Nisinate; Nisinic acid anion 		None	None	None	5.038	5.73925	4.7155	5.3405	4.098	2.9605	4.934	2.617	2.579	2.3455	2.672	5.636	6.148	4.73	
374.2254014_MZ	C24H35O2	Un	1.0	None	None	None	None	6,9,12,15,18,21-Tetracosahexaenoic acid (24:6n-3) is one of the n-3 PUFA and is a very long chain fatty acid. Distribution of 24:6n-3 in marine organisms was investigated by several researchers. Takagi et al. reported relatively high contents of 24:6n-3 in sea lilies and brittle stars (4&#8211;10% of total fatty acids). High 24:6n-3 content was also found in marine coelenterates. In some edible fishes, 24:6n-3 was detected at significant levels (0&#8211;10% of total fatty acids).The existence of 24:6n-3 in mammalian tissues was reported with other very long chain fatty acids in the spermatozoa,the retina, and the brain. Voss et al. reported that 24:6n-3 is formed as an intermediate in the metabolic pathway from 20:5n-3 to 22:6n-3 in rat liver. Even though 24:6n-3 is a PUFA existing in fish and mammalian species, physiological functions of 24:6n-3 have not been studied. As functions to be studied, anti-inflammatory and antiallergic. effects of 24:6n-3 are noteworthy because these events are known to be closely related to the unsaturated fatty acid metabolism such as in the arachidonic acid cascade, and 20:5n-3 and 22:6n-3 were reported to suppress inflammatory actions by influencing arachidonic acid metabolism.s24:6n-3 could inhibit the antigen-stimulated production of LT-related compounds as well as other n-3 polyunsaturated fatty acids (PUFA) such as eicosapentaenoic. acid (20:5n-3) and docosahexaenoic acid (22:6n-3), which are major n-3 PUFA in fish oils; 24:6n-3 was also shown to reduce the histamine content in MC/9 cells at 25 uM (27% reduction from the control), and the effect was diminished with increase of the fatty acid concentration (up to 100 uM). These two n-3 PUFA, 20:5n-3 and 22:6n-3, also reduced the histamine content (16 and 20% reduction at 25 &#956;M, respectively), whereas arachidonic acid (20:4n-6) increased it (18% increase at 25 &#956;M).	6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoate; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid anion; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoate; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoic acid; C 24:6 (N-3); Nisinate; Nisinic acid anion 		None	None	None	3.224	2.371	1.931	2.614	2.716	2.416	1.36225	1.40067	2.11733	3.678	0.788	2.45	3.335	3.744	2.001	3.064	3.455	
374.2275404_MZ	C24H35O2	Un	1.0	None	None	None	None	6,9,12,15,18,21-Tetracosahexaenoic acid (24:6n-3) is one of the n-3 PUFA and is a very long chain fatty acid. Distribution of 24:6n-3 in marine organisms was investigated by several researchers. Takagi et al. reported relatively high contents of 24:6n-3 in sea lilies and brittle stars (4&#8211;10% of total fatty acids). High 24:6n-3 content was also found in marine coelenterates. In some edible fishes, 24:6n-3 was detected at significant levels (0&#8211;10% of total fatty acids).The existence of 24:6n-3 in mammalian tissues was reported with other very long chain fatty acids in the spermatozoa,the retina, and the brain. Voss et al. reported that 24:6n-3 is formed as an intermediate in the metabolic pathway from 20:5n-3 to 22:6n-3 in rat liver. Even though 24:6n-3 is a PUFA existing in fish and mammalian species, physiological functions of 24:6n-3 have not been studied. As functions to be studied, anti-inflammatory and antiallergic. effects of 24:6n-3 are noteworthy because these events are known to be closely related to the unsaturated fatty acid metabolism such as in the arachidonic acid cascade, and 20:5n-3 and 22:6n-3 were reported to suppress inflammatory actions by influencing arachidonic acid metabolism.s24:6n-3 could inhibit the antigen-stimulated production of LT-related compounds as well as other n-3 polyunsaturated fatty acids (PUFA) such as eicosapentaenoic. acid (20:5n-3) and docosahexaenoic acid (22:6n-3), which are major n-3 PUFA in fish oils; 24:6n-3 was also shown to reduce the histamine content in MC/9 cells at 25 uM (27% reduction from the control), and the effect was diminished with increase of the fatty acid concentration (up to 100 uM). These two n-3 PUFA, 20:5n-3 and 22:6n-3, also reduced the histamine content (16 and 20% reduction at 25 &#956;M, respectively), whereas arachidonic acid (20:4n-6) increased it (18% increase at 25 &#956;M).	6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoate; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid anion; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoate; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoic acid; C 24:6 (N-3); Nisinate; Nisinic acid anion 		None	None	None	3.1955	5.558	4.92533	4.73533	4.13067	4.6	4.095	4.32175	4.06367	4.3925	5.46333	4.82767	4.72175	4.47125	5.276	2.6635	4.56	5.5935	
374.2738862_MZ	C24H35O2	Un	1.0	None	None	None	None	6,9,12,15,18,21-Tetracosahexaenoic acid (24:6n-3) is one of the n-3 PUFA and is a very long chain fatty acid. Distribution of 24:6n-3 in marine organisms was investigated by several researchers. Takagi et al. reported relatively high contents of 24:6n-3 in sea lilies and brittle stars (4&#8211;10% of total fatty acids). High 24:6n-3 content was also found in marine coelenterates. In some edible fishes, 24:6n-3 was detected at significant levels (0&#8211;10% of total fatty acids).The existence of 24:6n-3 in mammalian tissues was reported with other very long chain fatty acids in the spermatozoa,the retina, and the brain. Voss et al. reported that 24:6n-3 is formed as an intermediate in the metabolic pathway from 20:5n-3 to 22:6n-3 in rat liver. Even though 24:6n-3 is a PUFA existing in fish and mammalian species, physiological functions of 24:6n-3 have not been studied. As functions to be studied, anti-inflammatory and antiallergic. effects of 24:6n-3 are noteworthy because these events are known to be closely related to the unsaturated fatty acid metabolism such as in the arachidonic acid cascade, and 20:5n-3 and 22:6n-3 were reported to suppress inflammatory actions by influencing arachidonic acid metabolism.s24:6n-3 could inhibit the antigen-stimulated production of LT-related compounds as well as other n-3 polyunsaturated fatty acids (PUFA) such as eicosapentaenoic. acid (20:5n-3) and docosahexaenoic acid (22:6n-3), which are major n-3 PUFA in fish oils; 24:6n-3 was also shown to reduce the histamine content in MC/9 cells at 25 uM (27% reduction from the control), and the effect was diminished with increase of the fatty acid concentration (up to 100 uM). These two n-3 PUFA, 20:5n-3 and 22:6n-3, also reduced the histamine content (16 and 20% reduction at 25 &#956;M, respectively), whereas arachidonic acid (20:4n-6) increased it (18% increase at 25 &#956;M).	6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoate; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid anion; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoate; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoic acid; C 24:6 (N-3); Nisinate; Nisinic acid anion 		None	None	None	6.852	7.0105	6.491	5.6725	5.86425	4.132	6.2555	5.33	7.11775	7.727	6.195	6.97575	5.68	7.0485	6.66225	5.61	6.176	7.43875	
375.1311734_MZ	C17H20N4O6	Un	1.0	None	None	None	None	Riboflavin or vitamin B2 is an easily absorbed, water-soluble micronutrient with a key role in maintaining human health. Like the other B vitamins, it supports energy production by aiding in the metabolizing of fats, carbohydrates, and proteins. Vitamin B2 is also required for red blood cell formation and respiration, antibody production, and for regulating human growth and reproduction. It is essential for healthy skin, nails, hair growth and general good health, including regulating thyroid activity. Riboflavin is found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables. Riboflavin is yellow or orange-yellow in color and in addition to being used as a food coloring it is also used to fortify some foods. It can be found in baby foods, breakfast cereals, sauces, processed cheese, fruit drinks and vitamin-enriched milk products. The richest natural source is yeast. It occurs in the free form only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin adenine dinucleotide.	(-)-Riboflavin; 1-Deoxy-1-(3; 4-dihydro-7; 8-dimethyl-2; 4-dioxobenzo[g]pteridin-10(2H)-yl)-D-ribitol; 6; 7-Dimethyl-9-D-ribitylisoalloxazine; 6; 7-Dimethyl-9-ribitylisoalloxazine; 7; 8-Dimethyl-10-(D-ribo-2; 3; 4; 5-tetrahydroxypentyl)-Benzo[g]pteridine-2; 4(3H; 10H)-dione; Beflavin; Beflavine; Benzo[g]pteridine riboflavin deriv.; E 101; Flavaxin; Flavin BB; Flaxain; Food Yellow 15; Hyre; Lactobene; Lactoflavin; Lactoflavine; Ribipca; Ribocrisina; Riboderm; Riboflavine; Ribosyn; Ribotone; Ribovel; Russupteridine yellow III; San Yellow B; Vitaflavine; Vitamin B2; Vitamin G; Vitasan B2 		None	None	None	5.27025	6.504	5.8215	5.742	5.26725	5.204	6.44625	6.6955	5.0115	5.03567	5.03725	5.7845	3.85825	5.4995	6.18675	3.07833	4.0965	6.4175	
375.1452220_MZ	C17H20N4O6	Un	1.0	None	None	None	None	Riboflavin or vitamin B2 is an easily absorbed, water-soluble micronutrient with a key role in maintaining human health. Like the other B vitamins, it supports energy production by aiding in the metabolizing of fats, carbohydrates, and proteins. Vitamin B2 is also required for red blood cell formation and respiration, antibody production, and for regulating human growth and reproduction. It is essential for healthy skin, nails, hair growth and general good health, including regulating thyroid activity. Riboflavin is found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables. Riboflavin is yellow or orange-yellow in color and in addition to being used as a food coloring it is also used to fortify some foods. It can be found in baby foods, breakfast cereals, sauces, processed cheese, fruit drinks and vitamin-enriched milk products. The richest natural source is yeast. It occurs in the free form only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin adenine dinucleotide.	(-)-Riboflavin; 1-Deoxy-1-(3; 4-dihydro-7; 8-dimethyl-2; 4-dioxobenzo[g]pteridin-10(2H)-yl)-D-ribitol; 6; 7-Dimethyl-9-D-ribitylisoalloxazine; 6; 7-Dimethyl-9-ribitylisoalloxazine; 7; 8-Dimethyl-10-(D-ribo-2; 3; 4; 5-tetrahydroxypentyl)-Benzo[g]pteridine-2; 4(3H; 10H)-dione; Beflavin; Beflavine; Benzo[g]pteridine riboflavin deriv.; E 101; Flavaxin; Flavin BB; Flaxain; Food Yellow 15; Hyre; Lactobene; Lactoflavin; Lactoflavine; Ribipca; Ribocrisina; Riboderm; Riboflavine; Ribosyn; Ribotone; Ribovel; Russupteridine yellow III; San Yellow B; Vitaflavine; Vitamin B2; Vitamin G; Vitasan B2 		None	None	None	3.75167	2.6835	5.618	2.11	2.56775	5.10325	2.5285	3.936	4.6825	1.23275	4.208	5.338	1.8255	0.012	7.723	5.79333	2.066	
375.1452780_MZ	C17H20N4O6	Un	1.0	None	None	None	None	Riboflavin or vitamin B2 is an easily absorbed, water-soluble micronutrient with a key role in maintaining human health. Like the other B vitamins, it supports energy production by aiding in the metabolizing of fats, carbohydrates, and proteins. Vitamin B2 is also required for red blood cell formation and respiration, antibody production, and for regulating human growth and reproduction. It is essential for healthy skin, nails, hair growth and general good health, including regulating thyroid activity. Riboflavin is found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables. Riboflavin is yellow or orange-yellow in color and in addition to being used as a food coloring it is also used to fortify some foods. It can be found in baby foods, breakfast cereals, sauces, processed cheese, fruit drinks and vitamin-enriched milk products. The richest natural source is yeast. It occurs in the free form only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin adenine dinucleotide.	(-)-Riboflavin; 1-Deoxy-1-(3; 4-dihydro-7; 8-dimethyl-2; 4-dioxobenzo[g]pteridin-10(2H)-yl)-D-ribitol; 6; 7-Dimethyl-9-D-ribitylisoalloxazine; 6; 7-Dimethyl-9-ribitylisoalloxazine; 7; 8-Dimethyl-10-(D-ribo-2; 3; 4; 5-tetrahydroxypentyl)-Benzo[g]pteridine-2; 4(3H; 10H)-dione; Beflavin; Beflavine; Benzo[g]pteridine riboflavin deriv.; E 101; Flavaxin; Flavin BB; Flaxain; Food Yellow 15; Hyre; Lactobene; Lactoflavin; Lactoflavine; Ribipca; Ribocrisina; Riboderm; Riboflavine; Ribosyn; Ribotone; Ribovel; Russupteridine yellow III; San Yellow B; Vitaflavine; Vitamin B2; Vitamin G; Vitasan B2 		None	None	None	2.845	1.322	5.83725	5.068	5.89625	4.40867	3.39975	2.81975	3.58667	5.6465	3.18933	4.357	5.6885	4.954	3.029	
375.1840301_MZ	C22H32O5	Un	1.0	None	None	None	None	Resolvin D2 or Resolvin D1 or 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid	RvD2                 		None	None	None	6.74033	7.0505	6.41075	7.98575	7.3	6.959	7.76325	7.3875	6.938	7.05233	6.99175	7.21925	6.48175	7.65975	6.947	6.45125	6.86625	7.68375	
375.1840914_MZ	C22H32O5	Un	1.0	None	None	None	None	Resolvin D2 or Resolvin D1 or 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid	RvD2                 		None	None	None	5.4275	5.5885	4.82025	5.24333	5.003	4.846	4.148	4.83225	4.31467	6.35375	4.808	4.564	6.04025	4.76467	5.091	3.513	4.74575	5.577	
375.1845670_MZ	C22H32O5	Un	1.0	None	None	None	None	Resolvin D2 or Resolvin D1 or 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid	RvD2                 		None	None	None	9.24675	7.748	9.92225	8.396	8.5705	7.833	10.452	10.1285	9.39625	8.19325	8.70375	8.2915	8.3875	8.37075	9.44375	7.59325	8.5295	9.2715	
375.1866447_MZ	C22H32O5	Un	1.0	None	None	None	None	Resolvin D2 or Resolvin D1 or 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid	RvD2                 		None	None	None	4.04367	3.5445	4.36425	4.8945	3.9805	3.13733	4.10633	3.2105	5.5545	4.158	4.25033	5.51825	4.095	4.88733	5.225	4.795	5.5595	
375.2040001_MZ	C22H32O5	Un	1.0	None	None	None	None	Resolvin D2 or Resolvin D1 or 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid	RvD2                 		None	None	None	5.1665	5.0805	6.026	2.9685	5.66467	6.18	2.18467	5.55775	3.82567	3.78767	4.76733	5.547	5.03675	2.407	4.08	5.6755	5.368	3.732	
375.2143104_MZ	C22H32O5	Un	1.0	None	None	None	None	Resolvin D2 or Resolvin D1 or 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid	RvD2                 		None	None	None	8.11	7.95325	7.81375	8.66075	8.1935	7.71	9.27525	8.665	8.58225	7.68125	8.896	8.27775	7.59925	8.99575	8.71	8.629	8.177	9.258	
375.2527865_MZ	C22H32O5	Un	1.0	None	None	None	None	Resolvin D2 or Resolvin D1 or 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid	RvD2                 		None	None	None	1.9175	2.997	3.7625	2.8395	3.517	3.543	3.80525	4.13525	4.50625	2.71833	3.306	1.84633	2.405	3.14875	2.295	4.6025	4.49767	3.96225	
375.2538827_MZ	C22H32O5	Un	1.0	None	None	None	None	Resolvin D2 or Resolvin D1 or 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid	RvD2                 		None	None	None	3.419	5.324	4.717	0.069	4.75525	5.1205	4.612	0.002	3.24967	3.77225	6.2935	
375.2906086_MZ	C24H40O3	Un	1.0	None	None	None	None	Allolithocholic acid or Isoallolithocholic acid or Isolithocholic acid or Lithocholic acid or 12b-Hydroxy-5b-cholanoic acid or 7a-Hydroxy-5b-cholanic acid	3a-Hydroxy-5a-Cholan-24-oate; 3a-Hydroxy-5a-Cholan-24-oic acid; 3a-Hydroxy-5a-cholanoate; 3a-Hydroxy-5a-cholanoic acid; Allolithocholate; Allolithocholic acid  		None	None	None	7.873	7.26325	4.956	5.903	6.03375	6.279	5.235	5.875	5.1245	4.9395	6.1935	5.5275	4.697	4.814	4.68433	4.39933	5.605	6.08375	
376.1428369_MZ	C16H19N5O6	Un	1.0	None	None	None	None	Kinetin-7-N-glucoside or Kinetin-9-N-glucoside	0		None	None	None	4.236	5.5435	3.4245	4.506	5.71133	7.904	4.24725	4.7475	4.947	5.063	5.17533	6.888	5.7285	4.9005	5.149	3.92225	4.299	4.6545	
376.1437463_MZ	C16H19N5O6	Un	1.0	None	None	None	None	Kinetin-7-N-glucoside or Kinetin-9-N-glucoside	0		None	None	None	3.698	3.282	1.71333	5.482	2.8785	0.351	4.651	3.254	4.528	2.984	5.04825	1.0255	
376.1711538_MZ	C16H19N5O6	Un	1.0	None	None	None	None	Putative assignment. Kinetin-7-N-glucoside or Kinetin-9-N-glucoside	0		None	None	None	2.9465	4.654	5.10975	4.97175	4.76233	4.626	3.731	4.51425	3.14033	7.867	5.18425	4.38867	6.82975	4.28433	5.6185	3.34867	5.382	3.943	
376.2023687_MZ	C16H19N5O6	Un	1.0	None	None	None	None	Putative assignment. Kinetin-7-N-glucoside or Kinetin-9-N-glucoside	0		None	None	None	8.3475	8.22025	8.075	8.23625	8.15675	8.449	8.16925	7.916	8.0565	8.10275	8.21025	8.199	8.0435	8.311	8.165	8.4975	8.227	8.2245	
376.2113766_MZ	C16H19N5O6	Un	1.0	None	None	None	None	Putative assignment. Kinetin-7-N-glucoside or Kinetin-9-N-glucoside	0		None	None	None	6.35925	5.87975	6.177	5.693	5.98225	6.926	6.8725	7.00775	6.5065	5.76075	6.732	6.041	4.80767	7.00675	6.1145	6.6485	6.89567	6.974	
376.2194167_MZ	C16H19N5O6	Un	1.0	None	None	None	None	Putative assignment. Kinetin-7-N-glucoside or Kinetin-9-N-glucoside	0		None	None	None	4.434	3.15467	5.51533	3.74567	3.555	4.28533	3.6295	2.78375	4.76267	4.625	3.0245	3.2365	3.885	4.24533	1.928	1.791	4.783	
376.2202203_MZ	C16H19N5O6	Un	1.0	None	None	None	None	Putative assignment. Kinetin-7-N-glucoside or Kinetin-9-N-glucoside	0		None	None	None	4.31	4.1135	5.9085	4.823	4.105	5.914	3.6815	5.104	4.528	4.39333	2.976	1.5985	4.08133	5.4605	4.944	4.86867	
376.2451830_MZ	C16H19N5O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Kinetin-7-N-glucoside or Kinetin-9-N-glucoside	0		None	None	None	5.616	4.791	4.619	5.12075	3.81733	5.11367	4.06425	4.749	5.2085	4.94733	3.752	4.8105	4.82767	5.4485	4.477	5.578	4.629	
377.0704641_MZ	C16H18N6O4	Un	1.0	None	None	None	None	Putative assignment. Selective A2 adenosine receptor agonist; potent coronary vasodilator; weak inhibitor of adenosine uptake by rat cerebral cortical synaptosomes; used as a vasodilator agent; is a potent anti-inflammatory agent, acting at its four G protein coupled receptors. Topical treatment of adenosine to foot wounds in diabetes mellitus has been shown in lab animals to drastically increase tissue repair and reconstruction. Topical administration of adenosine for use in wound healing deficiencies and diabetes mellitus in humans is currently under clinical investigation. Adenosine is a nucleoside comprised of adenine attached to a ribose (ribofuranose) moiety via a beta-N9-glycosidic bond.	6-Amino-2-phenylamino-9-b-D-ribofuranosyl-9H-purine; 6-Amino-2-phenylamino-9-beta-delta-ribofuranosyl-9H-purine		None	None	None	4.756	2.625	5.2485	2.693	2.412	4.28067	0.318	1.753	5.413	5.04	7.068	
377.1476226_MZ	C16H18N6O4	Un	1.0	None	None	None	None	Selective A2 adenosine receptor agonist; potent coronary vasodilator; weak inhibitor of adenosine uptake by rat cerebral cortical synaptosomes; used as a vasodilator agent; is a potent anti-inflammatory agent, acting at its four G protein coupled receptors. Topical treatment of adenosine to foot wounds in diabetes mellitus has been shown in lab animals to drastically increase tissue repair and reconstruction. Topical administration of adenosine for use in wound healing deficiencies and diabetes mellitus in humans is currently under clinical investigation. Adenosine is a nucleoside comprised of adenine attached to a ribose (ribofuranose) moiety via a beta-N9-glycosidic bond.	6-Amino-2-phenylamino-9-b-D-ribofuranosyl-9H-purine; 6-Amino-2-phenylamino-9-beta-delta-ribofuranosyl-9H-purine		None	None	None	8.94825	8.9235	9.0235	8.47925	9.1215	9.066	9.203	8.7325	8.6165	8.35775	9.0455	9.00875	8.98775	9.2445	8.99875	8.16525	8.845	9.28925	
377.1891433_MZ	C21H30O6	Un	1.0	None	None	None	None	18-Hydroxycortisol is a derivative of cortIsolated It may be synthesized by zona fasciculata 11-beta hydroxylase in normal human adrenal cortex. (PMID 15356073; 1751390) Overproduction of 18-hydroxycortisol is an aid in the detection of Glucocorticoid-remediable aldosteronism which is an inherited form of mineralocorticoid excess associated with moderate overproduction of aldosterone, in which biochemical and clinical remission is dramatically induced by small amounts of glucocorticoids.(PMID: 1879399).	11; 17; 18; 21-Tetrahydroxy-pregn-4-ene-3; 20-dione; 18-Hydroxycortisol		None	None	None	3.875	5.314	2.096	5.0735	5.369	4.219	3.468	4.652	4.22833	4.51867	5.009	4.2735	5.19167	4.294	5.1205	3.09233	5.774	4.979	
377.1974966_MZ	C21H30O6	Un	1.0	None	None	None	None	18-Hydroxycortisol is a derivative of cortIsolated It may be synthesized by zona fasciculata 11-beta hydroxylase in normal human adrenal cortex. (PMID 15356073; 1751390) Overproduction of 18-hydroxycortisol is an aid in the detection of Glucocorticoid-remediable aldosteronism which is an inherited form of mineralocorticoid excess associated with moderate overproduction of aldosterone, in which biochemical and clinical remission is dramatically induced by small amounts of glucocorticoids.(PMID: 1879399).	11; 17; 18; 21-Tetrahydroxy-pregn-4-ene-3; 20-dione; 18-Hydroxycortisol		None	None	None	4.413	3.63067	2.68833	3.785	4.9785	4.279	5.021	3.80225	3.375	1.9935	4.161	2.7805	3.43825	4.73167	3.6325	5.30475	4.96375	4.85833	
377.2001026_MZ	C21H30O6	Un	1.0	None	None	None	None	18-Hydroxycortisol is a derivative of cortIsolated It may be synthesized by zona fasciculata 11-beta hydroxylase in normal human adrenal cortex. (PMID 15356073; 1751390) Overproduction of 18-hydroxycortisol is an aid in the detection of Glucocorticoid-remediable aldosteronism which is an inherited form of mineralocorticoid excess associated with moderate overproduction of aldosterone, in which biochemical and clinical remission is dramatically induced by small amounts of glucocorticoids.(PMID: 1879399).	11; 17; 18; 21-Tetrahydroxy-pregn-4-ene-3; 20-dione; 18-Hydroxycortisol		None	None	None	6.87825	5.79025	6.637	5.813	6.837	6.511	8.07	7.8445	6.464	6.6545	7.03275	5.7675	5.48825	7.41175	7.66525	7.04075	5.58625	7.192	
377.2003165_MZ	C21H30O6	Un	1.0	None	None	None	None	18-Hydroxycortisol is a derivative of cortIsolated It may be synthesized by zona fasciculata 11-beta hydroxylase in normal human adrenal cortex. (PMID 15356073; 1751390) Overproduction of 18-hydroxycortisol is an aid in the detection of Glucocorticoid-remediable aldosteronism which is an inherited form of mineralocorticoid excess associated with moderate overproduction of aldosterone, in which biochemical and clinical remission is dramatically induced by small amounts of glucocorticoids.(PMID: 1879399).	11; 17; 18; 21-Tetrahydroxy-pregn-4-ene-3; 20-dione; 18-Hydroxycortisol		None	None	None	6.41725	6.4075	6.5475	5.946	5.9705	4.039	7.41875	7.06725	6.4975	5.9085	6.85525	6.48775	5.22625	6.76425	7.3575	5.4805	5.9945	7.281	
377.2042125_MZ	C21H30O6	Un	1.0	None	None	None	None	18-Hydroxycortisol is a derivative of cortIsolated It may be synthesized by zona fasciculata 11-beta hydroxylase in normal human adrenal cortex. (PMID 15356073; 1751390) Overproduction of 18-hydroxycortisol is an aid in the detection of Glucocorticoid-remediable aldosteronism which is an inherited form of mineralocorticoid excess associated with moderate overproduction of aldosterone, in which biochemical and clinical remission is dramatically induced by small amounts of glucocorticoids.(PMID: 1879399).	11; 17; 18; 21-Tetrahydroxy-pregn-4-ene-3; 20-dione; 18-Hydroxycortisol		None	None	None	4.3945	4.05975	4.597	4.172	5.3315	3.042	5.84875	5.646	5.14325	3.3465	6.00725	4.0615	3.77225	5.4325	6.39225	4.05625	4.887	6.32425	
377.2300462_MZ	C21H30O6	Un	1.0	None	None	None	None	18-Hydroxycortisol is a derivative of cortIsolated It may be synthesized by zona fasciculata 11-beta hydroxylase in normal human adrenal cortex. (PMID 15356073; 1751390) Overproduction of 18-hydroxycortisol is an aid in the detection of Glucocorticoid-remediable aldosteronism which is an inherited form of mineralocorticoid excess associated with moderate overproduction of aldosterone, in which biochemical and clinical remission is dramatically induced by small amounts of glucocorticoids.(PMID: 1879399).	11; 17; 18; 21-Tetrahydroxy-pregn-4-ene-3; 20-dione; 18-Hydroxycortisol		None	None	None	3.515	3.4895	4.315	3.92	1.862	4.9105	4.04525	3.6395	3.71167	3.757	5.294	3.75	4.2855	4.5565	5.20233	
377.2319280_MZ	C21H30O6	Un	1.0	None	None	None	None	18-Hydroxycortisol is a derivative of cortIsolated It may be synthesized by zona fasciculata 11-beta hydroxylase in normal human adrenal cortex. (PMID 15356073; 1751390) Overproduction of 18-hydroxycortisol is an aid in the detection of Glucocorticoid-remediable aldosteronism which is an inherited form of mineralocorticoid excess associated with moderate overproduction of aldosterone, in which biochemical and clinical remission is dramatically induced by small amounts of glucocorticoids.(PMID: 1879399).	11; 17; 18; 21-Tetrahydroxy-pregn-4-ene-3; 20-dione; 18-Hydroxycortisol		None	None	None	8.14525	7.51175	5.8945	6.541	8.04525	8.224	8.112	9.0465	8.94325	6.38867	8.0045	7.601	6.73667	5.92825	6.61	9.3015	9.04175	9.19725	
377.2629905_MZ	C21H42O4	Un	1.0	None	None	None	None	Putative assignment. Monoglyceride (18:0/0:0/0:0) or Monoglyceride (0:0/18:0/0:0)	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Octadecanoyl-rac-glycerol; 2-Stearoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/18:0); MAG(18:0); MG(0:0/18:0); MG(18:0)		None	None	None	2.61033	3.87067	1.34633	0.7125	2.48567	2.681	2.173	4.363	3.1055	3.48575	2.0285	3.53725	2.437	1.457	3.04275	3.3785	4.73325	6.25025	
377.2650363_MZ	C21H42O4	Un	1.0	None	None	None	None	Putative assignment. Monoglyceride (18:0/0:0/0:0) or Monoglyceride (0:0/18:0/0:0)	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Octadecanoyl-rac-glycerol; 2-Stearoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/18:0); MAG(18:0); MG(0:0/18:0); MG(18:0)		None	None	None	1.95867	0.915667	2.337	5.81	1.0195	2.113	3.56467	0.263	2.033	2.604	0.7885	0.934667	1.83925	2.02	0.9885	3.517	
377.2671487_MZ	C21H42O4	Un	1.0	None	None	None	None	Monoglyceride (18:0/0:0/0:0) or Monoglyceride (0:0/18:0/0:0)	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Octadecanoyl-rac-glycerol; 2-Stearoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/18:0); MAG(18:0); MG(0:0/18:0); MG(18:0)		None	None	None	0.458667	0.6215	0.066	0.0095	0.155	0.174333	5.931	2.82433	0.083	3.768	0.143	0.025	0.59825	0.381	0.691	2.65633	4.713	
377.2681049_MZ	C21H42O4	Un	1.0	None	None	None	None	Monoglyceride (18:0/0:0/0:0) or Monoglyceride (0:0/18:0/0:0)	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Octadecanoyl-rac-glycerol; 2-Stearoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/18:0); MAG(18:0); MG(0:0/18:0); MG(18:0)		None	None	None	2.48175	4.215	0.951333	0.510667	0.1115	6.044	1.59925	6.4525	5.189	1.35	4.14525	1.46333	0.386667	1.009	4.451	2.91667	5.027	7.72125	
377.2687760_MZ	C21H42O4	Un	1.0	None	None	None	None	Monoglyceride (18:0/0:0/0:0) or Monoglyceride (0:0/18:0/0:0)	1-Monoacylglyceride; 1-Monoacylglycerol; 2-Octadecanoyl-rac-glycerol; 2-Stearoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/18:0); MAG(18:0); MG(0:0/18:0); MG(18:0)		None	None	None	7.808	6.81733	5.14675	0.8985	4.57267	8.749	4.1675	10.1287	7.402	5.8485	5.6805	6.35525	1.88825	1.5245	6.9745	7.195	9.10325	11.3722	
379.1581996_MZ	C18H16O8	Un	1.0	None	None	None	None	Putative assignment. Rosmarinic acid is an ester of caffeic acid and 3,4-dihydroxyphenyllactic acid. It is commonly found in species of the Boraginaceae and the subfamily Nepetoideae of the Lamiaceae. It is a red-orange powder that is slightly soluble in water, but well soluble is most organic solvents. Rosmarinic acid is one of the polyphenolic substances contained in culinary herbs such as perilla (Perilla frutescens L.), rosemary (Rosmarinus officinalis L.), sage (Salvia officinalis L.), mint (Mentha arvense L.), and basil (Ocimum basilicum L.). These herbs are commonly grown in the garden as kitchen herbs, and while used to add flavor in cooking, are also known to have several potent physiological effects. (PMID: 12482446, 15120569).	Rosemary acid; Rosmarinate		None	None	None	7.283	9.141	5.59	7.34333	5.42875	7.885	4.094	6.93	6.957	8.0575	5.145	5.91433	4.634	5.13875	3.63767	7.2135	4.446	6.3685	
379.1777673_MZ	C22H36O5	Un	1.0	None	None	None	None	Putative assignment. Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611).	0		None	None	None	0.949	3.095	3.4155	1.815	0.35225	2.943	4.5505	1.62733	3.2835	0.3815	1.6075	1.5025	1.51933	3.26075	2.538	3.848	1.87567	1.08333	
379.2020581_MZ	C22H36O5	Un	1.0	None	None	None	None	Putative assignment. Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611).	0		None	None	None	6.14875	6.75425	6.25125	6.76767	7.51975	5.516	6.41375	7.31575	6.64775	6.399	7.854	5.76675	5.72375	7.45675	7.45775	7.68125	7.2355	7.6345	
379.2124041_MZ	C22H36O5	Un	1.0	None	None	None	None	Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611).	0		None	None	None	2.854	4.367	2.84575	2.1445	3.203	3.15	3.76167	5.53133	3.1025	2.23333	4.923	5.1875	2.2045	4.39275	4.24625	5.766	4.15075	4.66033	
379.2124158_MZ	C22H36O5	Un	1.0	None	None	None	None	Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611).	0		None	None	None	3.235	1.615	1.624	4.565	2.702	4.577	6.738	2.1705	2.67575	4.407	3.56825	4.024	3.132	4.2925	4.065	
379.2128744_MZ	C22H36O5	Un	1.0	None	None	None	None	Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611).	0		None	None	None	7.29175	8.85	8.3695	7.16725	8.62575	8.371	6.08525	8.58425	6.28625	6.82425	6.92375	7.73075	8.20925	8.5305	8.61675	9.60475	9.16875	7.15125	
379.2165155_MZ	C22H36O5	Un	1.0	None	None	None	None	Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611).	0		None	None	None	3.30633	4.953	3.693	4.167	4.486	3.92025	2.82067	2.85225	3.20875	3.134	4.3235	3.561	3.80025	3.39433	3.59175	
379.2468166_MZ	C22H36O5	Un	1.0	None	None	None	None	Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611).	0		None	None	None	4.25133	5.02275	4.322	4.177	5.27125	5.192	5.3835	6.139	5.2935	3.734	4.41775	4.139	3.444	3.81625	5.117	6.29775	6.11675	6.08175	
379.2483935_MZ	C22H36O5	Un	1.0	None	None	None	None	Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611).	0		None	None	None	5.003	4.863	2.338	3.77967	3.936	2.842	4.9885	3.55875	3.984	4.304	4.2545	4.8325	3.58067	5.8555	5.39633	4.35	4.649	
379.2489041_MZ	C22H36O5	Un	1.0	None	None	None	None	Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611).	0		None	None	None	9.56	8.56575	7.61025	6.4515	9.1645	9.501	8.9565	10.3095	10.3505	9.273	9.17625	9.25075	8.95775	7.26125	7.7005	10.4545	10.613	9.9555	
379.2489397_MZ	C22H36O5	Un	1.0	None	None	None	None	Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611).	0		None	None	None	10.6892	10.6325	7.8945	5.93633	10.8007	11.998	9.87975	12.0635	11.4305	7.27267	11.0077	10.5168	10.0358	9.10275	9.84725	11.5538	10.6803	11.321	
380.1750555_MZ	C18H40NO5P	Un	1.0	None	None	None	None	Putative assignment. Sphinganine 1-phosphate is an intermediate in the metabolism of Glycosphingolipids and sphingolipids. It is a substrate for Sphingosine kinase 1, Lipid phosphate phosphohydrolase 2, Sphingosine kinase 2, Sphingosine-1-phosphate lyase 1, Lipid phosphate phosphohydrolase 1 and Lipid phosphate phosphohydrolase 3.	2-Amino-3-hydroxyoctadecyl dihydrogen phosphate; Dihydrosphingosine 1-phosphate; Dihydrosphingosine-1-phosphate; Sphinganine 1-phosphate		None	None	None	1.114	6.4255	0.001	2.9035	4.2055	3.9145	2.82	2.202	2.3705	0.328	0.531	1.22133	4.01	3.09325	2.695	
380.1753064_MZ	C18H40NO5P	Un	1.0	None	None	None	None	Putative assignment. Sphinganine 1-phosphate is an intermediate in the metabolism of Glycosphingolipids and sphingolipids. It is a substrate for Sphingosine kinase 1, Lipid phosphate phosphohydrolase 2, Sphingosine kinase 2, Sphingosine-1-phosphate lyase 1, Lipid phosphate phosphohydrolase 1 and Lipid phosphate phosphohydrolase 3.	2-Amino-3-hydroxyoctadecyl dihydrogen phosphate; Dihydrosphingosine 1-phosphate; Dihydrosphingosine-1-phosphate; Sphinganine 1-phosphate		None	None	None	2.26675	6.456	2.373	2.727	0.113	4.3105	3.72733	1.945	1.91533	2.93	2.3335	2.703	2.9835	2.5	2.6095	2.50075	2.15367	
380.1767354_MZ	C18H40NO5P	Un	1.0	None	None	None	None	Putative assignment. Sphinganine 1-phosphate is an intermediate in the metabolism of Glycosphingolipids and sphingolipids. It is a substrate for Sphingosine kinase 1, Lipid phosphate phosphohydrolase 2, Sphingosine kinase 2, Sphingosine-1-phosphate lyase 1, Lipid phosphate phosphohydrolase 1 and Lipid phosphate phosphohydrolase 3.	2-Amino-3-hydroxyoctadecyl dihydrogen phosphate; Dihydrosphingosine 1-phosphate; Dihydrosphingosine-1-phosphate; Sphinganine 1-phosphate		None	None	None	1.233	1.9265	6.2645	2.125	2.366	1.236	4.934	3.13167	2.0185	2.28775	2.98433	1.879	1.586	3.2355	2.12267	2.35667	2.5805	3.3065	
380.1776475_MZ	C18H40NO5P	Un	1.0	None	None	None	None	Putative assignment. Sphinganine 1-phosphate is an intermediate in the metabolism of Glycosphingolipids and sphingolipids. It is a substrate for Sphingosine kinase 1, Lipid phosphate phosphohydrolase 2, Sphingosine kinase 2, Sphingosine-1-phosphate lyase 1, Lipid phosphate phosphohydrolase 1 and Lipid phosphate phosphohydrolase 3.	2-Amino-3-hydroxyoctadecyl dihydrogen phosphate; Dihydrosphingosine 1-phosphate; Dihydrosphingosine-1-phosphate; Sphinganine 1-phosphate		None	None	None	4.649	6.3315	4.86333	4.441	5.838	5.089	3.65333	5.44125	4.742	5.278	4.859	4.608	6.25833	4.52533	4.87867	4.494	4.192	4.7795	
380.2159201_MZ	C18H40NO5P	Un	1.0	None	None	None	None	Sphinganine 1-phosphate is an intermediate in the metabolism of Glycosphingolipids and sphingolipids. It is a substrate for Sphingosine kinase 1, Lipid phosphate phosphohydrolase 2, Sphingosine kinase 2, Sphingosine-1-phosphate lyase 1, Lipid phosphate phosphohydrolase 1 and Lipid phosphate phosphohydrolase 3.	2-Amino-3-hydroxyoctadecyl dihydrogen phosphate; Dihydrosphingosine 1-phosphate; Dihydrosphingosine-1-phosphate; Sphinganine 1-phosphate		None	None	None	1.5765	2.0775	3.13233	0.5985	1.829	0.588	3.963	4.431	3.26675	2.07333	5.2255	0.6675	1.3195	3.04125	2.38125	4.39375	2.2445	3.894	
380.2517771_MZ	C18H40NO5P	Un	1.0	None	None	None	None	Sphinganine 1-phosphate is an intermediate in the metabolism of Glycosphingolipids and sphingolipids. It is a substrate for Sphingosine kinase 1, Lipid phosphate phosphohydrolase 2, Sphingosine kinase 2, Sphingosine-1-phosphate lyase 1, Lipid phosphate phosphohydrolase 1 and Lipid phosphate phosphohydrolase 3.	2-Amino-3-hydroxyoctadecyl dihydrogen phosphate; Dihydrosphingosine 1-phosphate; Dihydrosphingosine-1-phosphate; Sphinganine 1-phosphate		None	None	None	4.1965	5.16033	3.666	4.001	5.55333	6.28	2.68333	6.496	5.47175	4.5485	5.97067	4.277	6.133	4.092	4.902	5.9275	5.32833	6.22833	
381.0767196_MZ	C19H26O8	Un	1.0	None	None	None	None	Putative assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	(2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide              		None	None	None	4.917	5.231	5.56533	4.702	4.158	5.53	4.2625	5.0765	3.796	3.174	5.54275	2.674	6.81733	4.341	6.57375	5.53025	3.27167	
381.0769155_MZ	C19H26O8	Un	1.0	None	None	None	None	Putative assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	(2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide              		None	None	None	3.252	4.61	4.091	5.2175	3.76467	2.215	4.11133	4.1285	4.742	4.189	3.961	5.18475	2.39725	5.599	2.057	6.01675	5.55525	4.235	
381.1131632_MZ	C19H26O8	Un	1.0	None	None	None	None	Putative assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	(2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide              		None	None	None	4.58633	4.41533	5.408	4.7155	6.488	5.52	2.57133	7.1535	5.06675	3.998	4.2575	5.83525	6.589	5.83	3.74533	6.15675	6.36775	5.04425	
381.1148795_MZ	C19H26O8	Un	1.0	None	None	None	None	Putative assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	(2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide              		None	None	None	2.53425	4.16967	3.81575	5.722	3.96267	4.35225	2.84533	3.54125	3.18275	2.1505	3.34867	5.26133	3.54733	6.846	3.91825	1.58633	
381.1741177_MZ	C19H26O8	Un	1.0	None	None	None	None	Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	(2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide              		None	None	None	7.62367	6.29825	6.79633	7.10425	6.3165	8.601	5.99067	4.52025	7.17167	5.9515	4.91	6.477	4.6625	6.48875	6.474	6.78767	6.2865	7.688	
381.1878214_MZ	C19H26O8	Un	1.0	None	None	None	None	Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	(2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide              		None	None	None	7.153	7.722	5.436	6.1785	7.21567	6.771	5.7135	6.864	6.15375	6.245	6.68825	5.20025	6.34033	6.83225	7.17533	6.32125	4.5195	5.7905	
381.1903999_MZ	C19H26O8	Un	1.0	None	None	None	None	Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	(2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide              		None	None	None	5.577	6.8205	3.12825	6.417	4.748	5.775	6.084	4.77875	5.34	5.2525	4.97067	5.1295	4.8275	5.889	7.3475	3.143	5.0365	6.914	
381.2280488_MZ	C19H26O8	Un	1.0	None	None	None	None	Putative assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	(2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide              		None	None	None	3.28967	5.6675	6.40233	3.37233	5.39	2.40825	5.65225	4.50767	4.5515	5.21	5.29367	0.9425	6.14225	5.01367	6.87025	5.88125	4.428	
381.2280537_MZ	C19H26O8	Un	1.0	None	None	None	None	Putative assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	(2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide              		None	None	None	7.22025	8.91475	7.1265	6.3075	8.33125	7.931	5.296	8.66525	7.232	6.50525	7.328	7.80625	7.75425	8.94925	8.28475	9.08675	9.173	8.175	
381.2282691_MZ	C19H26O8	Un	1.0	None	None	None	None	Putative assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	(2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide              		None	None	None	9.276	10.6617	8.916	8.476	9.91	10.341	7.257	10.2718	8.9805	8.193	9.492	10.0705	9.40675	10.7688	9.61275	10.9213	11.1955	9.6765	
381.2284717_MZ	C19H26O8	Un	1.0	None	None	None	None	Putative assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	(2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide              		None	None	None	3.82775	2.621	5.27067	5.001	5.352	4.20233	3.628	5.1415	2.86367	3.802	3.55075	1.6745	3.845	
381.3374859_MZ	C19H26O8_circa	Un	1.0	None	None	None	None	Provisional assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	(2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide              		None	None	None	6.192	7.10325	5.04275	4.5395	7.15925	5.199	4.73367	4.59975	5.27275	5.05967	5.30275	8.07833	6.308	4.56975	6.3255	5.4075	7.16225	5.88825	
382.1007937_MZ	C14H17N5O8	Un	1.0	None	None	None	None	Succinyladenosine (SAdo) is one of the dephosphorylated enzyme substrate that accumulates in body fluids of patients with adenylosuccinate lyase (ADSL) deficiency, the other being 5-amino-4-imidazole-N-succinocarboxamide riboside (SAICAr). ADSL is an inherited metabolic disease characterized by various degrees of psychomotor retardation. (PMID 15902552). The severity of the clinical presentation correlates with a low S-Ado/SAICAr ratio in body fluids. (PMID: 15571235). Normally Succinyladenosine is not found in blood or CSF but may be detected in trace amounts in urine. (OMIM 103050).	(S)-N-(1; 2-dicarboxyethyl)-Adenosine; 6-(1; 2-Dicarboxyethylamino)-9-b-D-ribofuranosylpurine; 6-(1; 2-Dicarboxyethylamino)-9-beta-delta-ribofuranosylpurine; N-(9-b-D-Ribofuranosyl-9H-purin-6-yl)-L-Aspartate; N-(9-b-D-Ribofuranosyl-9H-purin-6-yl)-L-Aspartic acid; N-(9-beta-delta-Ribofuranosyl-9H-purin-6-yl)-L-Aspartate; N-(9-beta-delta-Ribofuranosyl-9H-purin-6-yl)-L-Aspartic acid; N-9-Ribofuranosyl-9H-purin-6-yl-Aspartate; N-9-Ribofuranosyl-9H-purin-6-yl-Aspartic acid; Succinoadenosine		None	None	None	5.276	3.541	5.2185	3.612	2.54967	5.381	3.40875	6.32433	3.28533	3.3085	2.591	4.6285	3.371	3.12067	3.86833	3.119	4.91167	2.941	
383.0921071_MZ	C14H20N6O5S	Un	1.0	None	None	None	None	S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439).	(S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH        		None	None	None	6.72	7.2545	5.507	5.668	8.3425	6.052	6.26467	5.7765	7.10725	6.144	5.99275	8.25375	6.023	6.82025	6.22075	7.14575	7.36475	6.67775	
383.0923961_MZ	C14H20N6O5S	Un	1.0	None	None	None	None	S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439).	(S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH        		None	None	None	4.53575	5.2495	5.003	3.743	5.41425	4.103	5.066	5.203	5.28075	5.23475	3.965	5.82875	5.2385	4.352	3.2945	6.4355	6.05033	5.34033	
383.0926211_MZ	C14H20N6O5S	Un	1.0	None	None	None	None	S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439).	(S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH        		None	None	None	5.0935	4.087	4.321	3.033	5.35667	2.783	5.708	5.7745	4.18325	4.57275	4.298	5.94567	4.8085	6.664	4.185	5.99325	5.40233	4.9845	
383.1229425_MZ	C14H20N6O5S	Un	1.0	None	None	None	None	S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439).	(S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH        		None	None	None	5.11325	4.697	6.9485	5.86667	4.726	6.401	6.46875	6.77925	4.157	4.452	6.20975	6.68475	4.94425	5.261	6.3105	5.363	6.33625	6.30725	
383.1283805_MZ	C14H20N6O5S	Un	1.0	None	None	None	None	S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439).	(S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH        		None	None	None	10.0122	11.1892	9.29025	9.765	12.1575	10.705	9.36675	10.1027	10.825	10.1265	9.50825	11.9377	10.265	11.2128	9.43025	12.7452	11.7738	10.244	
383.1285864_MZ	C14H20N6O5S	Un	1.0	None	None	None	None	S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439).	(S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH        		None	None	None	9.5605	11.158	8.9405	9.70975	11.1665	9.759	9.622	9.26125	10.4613	9.8215	8.599	11.1973	9.8245	10.6993	8.967	12.0695	11.2858	9.82775	
383.1899129_MZ	C14H20N6O5S	Un	1.0	None	None	None	None	Putative assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439).	(S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH        		None	None	None	7.12475	8.0425	7.14625	7.30475	7.144	8.622	7.2345	7.122	6.8805	7.01425	6.2205	7.283	6.56575	6.5105	7.787	7.19425	7.17675	7.04075	
383.1984406_MZ	C14H20N6O5S	Un	1.0	None	None	None	None	Putative assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439).	(S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH        		None	None	None	4.622	4.186	2.432	4.55325	1.48133	3.101	2.15667	2.51267	5.2075	3.37225	5.03467	3.07825	5.007	3.518	3.956	1.667	
383.1992665_MZ	C14H20N6O5S	Un	1.0	None	None	None	None	Putative assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439).	(S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH        		None	None	None	1.864	2.682	4.864	2.249	1.051	6.826	1.537	2.667	5.1015	1.745	1.652	1.804	2.60767	1.375	
383.2290290_MZ	C14H20N6O5S	Un	1.0	None	None	None	None	Putative assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439).	(S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH        		None	None	None	6.4415	6.8735	5.856	7.9105	5.5305	4.113	5.766	7.0735	6.2735	6.453	7.1405	5.323	5.5965	6.9685	6.215	5.831	6.007	
383.2745318_MZ	C14H20N6O5S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439).	(S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH        		None	None	None	4.56067	5.6915	4.1755	5.793	2.01267	2.6	3.663	4.102	4.741	6.5075	4.02925	2.63067	4.6695	4.30233	3.6905	2.50667	3.495	3.70725	
384.0324895_MZ	C14H20N6O5S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439).	(S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH        		None	None	None	4.49867	7.129	5.386	6.097	5.89467	6.158	5.623	4.75167	1.076	6.2285	5.35433	2.29067	4.441	4.345	
384.0982989_MZ	C14H20N6O5S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439).	(S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH        		None	None	None	4.636	3.944	5.42067	3.28233	4.673	3.381	4.198	5.5465	3.245	2.78533	4.39575	5.17433	3.49	3.191	5.3375	4.999	3.703	3.99125	
384.1183257_MZ	C14H20N6O5S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439).	(S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH        		None	None	None	5.684	5.844	7.0745	5.85475	4.861	6.63	5.089	6.9005	5.05	5.6895	5.29575	6.4625	6.22875	5.5295	5.1	5.80175	6.187	4.55225	
384.1213869_MZ	C14H20N6O5S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439).	(S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH        		None	None	None	4.58067	3.416	5.4375	3.00367	4.031	4.07875	3.84425	3.274	4.01367	4.73825	2.30967	3.8555	3.07233	4.043	2.317	1.366	3.32333	
384.2143889_MZ	C14H20N6O5S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439).	(S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH        		None	None	None	4.4395	5.324	6.092	7.0335	4.78867	6.53	6.0325	2.377	4.205	4.065	7.347	7.7535	4.236	5.4455	3.856	
385.0400848_MZ	C9H15N3O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase.	2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate           		None	None	None	6.319	6.5495	3.618	6.3405	5.4965	5.838	2.558	4.213	2.7735	6.1745	4.16467	5.8895	4.40033	3.63667	5.364	5.78	3.737	5.451	
385.1076095_MZ	C9H15N3O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase.	2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate           		None	None	None	5.00567	5.381	6.055	5.17	7.03675	5.686	5.22	5.8515	5.571	5.09433	3.793	7.223	4.29625	5.83525	2.432	7.4785	6.34367	4.92667	
385.1080019_MZ	C9H15N3O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase.	2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate           		None	None	None	5.91733	7.14725	5.30075	6.09775	7.965	6.361	5.51175	5.33275	6.606	5.42975	3.6165	8.147	5.27225	6.69325	3.822	8.36175	6.45975	5.50225	
385.1330508_MZ	C9H15N3O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase.	2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate           		None	None	None	4.652	4.088	4.701	2.18033	0.724667	2.97	4.48875	0.565	3.2715	6.0345	1.366	1.271	2.47	2.246	1.287	
385.1437266_MZ	C9H15N3O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase.	2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate           		None	None	None	9.057	10.877	9.26575	9.1915	12.0262	10.289	8.743	9.4035	10.358	9.14575	9.247	11.4733	9.51175	10.4817	9.36325	12.3258	11.6545	9.917	
385.1569956_MZ	C9H15N3O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase.	2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate           		None	None	None	7.659	8.001	7.78375	8.0925	7.71675	8.136	7.3845	7.3345	7.34475	7.53175	7.2895	7.802	7.44375	7.357	7.07475	8.378	8.05725	7.18875	
385.1728219_MZ	C9H15N3O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase.	2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate           		None	None	None	2.3155	2.512	2.755	2.1885	2.32467	2.842	3.5195	1.94867	2.182	2.58667	3.536	3.7335	3.26533	3.156	3.37533	2.0765	3.355	
385.1844465_MZ	C9H15N3O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase.	2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate           		None	None	None	6.2975	5.9075	5.5945	5.632	5.61125	6.708	5.43275	5.3485	5.0755	5.336	5.4745	6.21125	4.56525	5.10525	5.6735	6.3885	5.477	5.849	
385.2087057_MZ	C9H15N3O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase.	2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate           		None	None	None	8.99375	9.21175	9.67425	9.2255	9.5255	9.851	10.2968	9.771	9.98125	8.76525	9.91725	9.331	8.99225	9.93325	9.5005	9.70025	9.53325	9.94075	
385.2118070_MZ	C9H15N3O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase.	2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate           		None	None	None	6.9695	5.42075	6.84325	6.681	6.27125	6.472	7.80225	7.40625	6.88475	6.261	7.894	7.263	5.3695	7.312	7.96175	7.596	7.21925	7.578	
385.2155061_MZ	C9H15N3O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase.	2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate           		None	None	None	10.3112	9.98175	10.0513	9.54125	10.0635	10.276	10.249	10.3385	10.0378	10.1155	9.97725	9.7295	10.3945	10.3252	9.52325	9.94575	10.3807	10.004	
385.2375052_MZ	C9H15N3O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase.	2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate           		None	None	None	3.6305	3.094	2.713	4.9605	2.787	2.869	2.245	3.7665	4.48067	3.242	3.89325	4.27433	3.47325	4.3385	4.94075	
385.2396502_MZ	C9H15N3O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase.	2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate           		None	None	None	4.438	2.969	4.14675	3.3365	1.736	3.652	3.6565	4.238	3.29725	3.39875	3.38375	4.555	1.9995	3.163	3.465	3.2095	4.2545	4.6265	
386.1245915_MZ	C9H15N3O10P2	Un	1.0	None	None	None	None	Putative assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase.	2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate           		None	None	None	4.74775	4.89533	5.13767	3.95533	5.0575	6.336	4.088	6.0415	4.30833	3.42967	4.97875	6.03025	6.088	3.56767	4.52575	5.62767	5.238	4.10875	
386.2029086_MZ	C9H15N3O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase.	2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate           		None	None	None	3.715	4.653	3.1555	5.167	4.79633	4.148	4.903	5.6745	4.65933	5.443	3.57667	4.98475	5.28375	3.767	4.192	5.07	5.00733	
386.2294820_MZ	C9H15N3O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase.	2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate           		None	None	None	8.313	6.986	7.23525	8.41133	8.06925	7.629	9.13625	8.35025	8.31525	8.613	7.34325	6.613	8.20625	7.95	8.293	7.88775	7.6865	6.67925	
386.2335764_MZ	C9H15N3O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase.	2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate           		None	None	None	7.08725	6.9505	6.43125	6.32125	7.273	7.494	6.9905	7.018	7.67025	7.32725	6.7825	7.77025	6.90775	6.8825	6.4875	7.436	7.627	6.892	
387.0605582_MZ	C18H16N2O8	Un	1.0	None	None	None	None	Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	8.379	9.324	7.3345	8.186	8.3835	8.185	5.3525	6.46725	8.695	8.231	6.70833	8.1855	5.63633	6.236	9.8625	7.479	7.7915	9.8565	
387.1093640_MZ	C18H16N2O8	Un	1.0	None	None	None	None	Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	3.19925	4.77125	5.485	4.01267	1.80067	4.699	5.41425	6.84675	3.8985	4.19633	2.4005	4.4255	4.4955	2.6545	1.7805	5.7085	3.16725	2.11167	
387.1159805_MZ	C18H16N2O8	Un	1.0	None	None	None	None	Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	4.79867	5.49867	4.615	4.656	5.15733	5.674	4.81367	5.45825	4.90533	5.303	5.47967	4.69625	5.31033	5.20575	5.307	4.96225	4.6055	4.871	
387.1236962_MZ	C18H16N2O8	Un	1.0	None	None	None	None	Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	5.746	4.844	5.8605	5.7075	6.3155	3.127	5.0575	5.78775	4.56725	5.08033	5.28133	5.49675	3.46675	5.56675	4.756	6.43225	5.33433	5.445	
387.1372926_MZ	C18H16N2O8	Un	1.0	None	None	None	None	Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	6.79275	7.47525	7.57275	6.801	7.472	7.455	6.7235	7.11575	6.784	6.33967	6.64425	6.85275	5.742	7.53075	5.84225	7.15825	7.0375	6.88575	
387.1541293_MZ	C18H16N2O8	Un	1.0	None	None	None	None	Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	7.45425	7.469	8.04075	7.05	7.70825	8.37	6.81675	8.1135	7.06475	5.94525	7.52975	7.38175	6.6485	7.48275	6.01625	6.9535	6.4255	7.2105	
387.1765338_MZ	C18H16N2O8	Un	1.0	None	None	None	None	Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	4.9785	5.3425	4.464	5.041	5.169	4.29	4.54175	5.01025	4.891	5.359	4.41825	4.56967	4.98133	4.85375	4.9085	4.59867	4.926	4.91767	
387.1833572_MZ	C18H16N2O8	Un	1.0	None	None	None	None	Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	5.281	2.3115	5.56275	1.99367	2.47767	4.829	4.79525	6.64675	4.577	2.616	3.449	3.653	2.40775	3.32975	4.15167	4.328	3.7885	6.80625	
387.1851453_MZ	C18H16N2O8	Un	1.0	None	None	None	None	Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	5.1755	2.87525	8.1545	2.96925	2.9185	5.955	4.3295	7.02925	6.68725	5.48125	2.47275	1.88525	2.9695	2.94425	4.94833	5.626	7.634	5.557	
387.1853556_MZ	C18H16N2O8	Un	1.0	None	None	None	None	Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	3.43125	3.514	7.129	3.35533	4.17967	3.887	7.5075	5.58275	6.34675	5.7615	5.577	4.1925	6.66	4.20275	4.9295	5.399	5.98175	
387.1859962_MZ	C18H16N2O8	Un	1.0	None	None	None	None	Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	5.6825	5.09825	8.842	4.18375	4.67333	3.933	7.2695	7.35125	6.86133	6.112	6.78567	4.485	4.294	4.855	6.71225	5.13075	7.44025	7.18475	
387.1899970_MZ	C18H16N2O8	Un	1.0	None	None	None	None	Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	3.68775	2.6185	6.56675	2.464	6.658	3.22433	5.737	4.83575	4.25067	2.221	4.393	5.479	6.572	4.3575	
387.2040129_MZ	C18H16N2O8_circa	Un	1.0	None	None	None	None	Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	5.6725	6.813	5.782	5.36233	5.94733	6.629	6.3725	6.1825	6.56325	5.63633	6.4555	5.477	5.634	6.0305	6.08225	6.31325	6.324	6.5925	
387.2041008_MZ	C18H16N2O8_circa	Un	1.0	None	None	None	None	Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	5.241	3.427	4.95475	3.27767	3.50167	6.94833	5.18867	5.24167	4.1905	4.25133	4.5225	2.785	4.49533	4.384	3.855	3.477	4.778	
387.2066947_MZ	C18H16N2O8_circa	Un	1.0	None	None	None	None	Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	5.28967	5.177	5.47125	5.39833	4.95225	5.853	5.40075	5.7365	6.03	6.248	5.8635	4.14233	6.12467	6.38625	4.831	5.49575	4.03425	5.738	
387.2140802_MZ	C18H16N2O8_circa	Un	1.0	None	None	None	None	Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	5.154	3.931	4.8595	2.504	3.424	9.3425	5.9645	6.9065	3.611	6.6875	6.1275	6.26	3.214	4.334	7.2675	
387.2180794_MZ	C18H16N2O8_circa	Un	1.0	None	None	None	None	Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	5.219	5.07267	5.55975	4.97867	5.462	5.928	5.6735	5.48525	5.43875	5.339	5.56	5.05125	5.502	5.385	5.48275	5.50075	5.51375	5.73225	
387.2227180_MZ	C18H16N2O8_circa	Un	1.0	None	None	None	None	Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	5.877	4.247	6.23325	5.67	6.31375	6.331	6.4715	6.64125	6.645	5.69767	6.617	5.22	4.793	6.70725	6.10375	6.771	6.07275	6.336	
387.2295314_MZ	C18H16N2O8_circa	Un	1.0	None	None	None	None	Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	5.00933	5.356	6.51675	5.38033	5.4355	5.912	5.92225	6.248	5.631	4.92833	5.81825	5.23425	4.35625	6.23325	5.57475	6.46325	5.45875	6.19625	
387.2343116_MZ	C18H16N2O8_circa	Un	1.0	None	None	None	None	Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	4.92775	5.168	4.2525	3.748	3.88575	5.791	5.49825	5.1195	5.4455	4.0265	5.38425	4.3	4.3925	4.412	4.363	5.3025	5.09775	5.92925	
387.2477336_MZ	C18H16N2O8_circa	Un	1.0	None	None	None	None	Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	11.7738	11.1525	10.836	10.3547	10.7373	11.015	11.8842	10.7627	11.949	11.9085	11.1755	11.3275	10.966	11.164	11.038	11.5828	11.2985	11.6655	
387.2496305_MZ	C18H16N2O8_circa	Un	1.0	None	None	None	None	Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	9.5065	9.3745	8.52375	9.2365	8.8425	9.528	9.16425	8.66175	9.263	9.27	9.3245	10.0772	9.17275	9.3	9.316	9.9395	9.8995	9.6815	
387.2546343_MZ	C18H16N2O8_circa	Un	1.0	None	None	None	None	Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	5.8145	6.18125	4.861	3.4145	5.95	5.843	4.867	4.4185	5.302	3.55975	5.191	5.845	5.297	5.08275	6.1545	5.99833	6.22675	7.223	
388.1192215_MZ	C18H16N2O8_circa	Un	1.0	None	None	None	None	Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction.	0		None	None	None	7.1925	5.247	2.941	2.041	3.604	3.293	5.4075	4.7145	3.353	4.576	
388.1375190_MZ	C19H30O5S_circa	Un	1.0	None	None	None	None	Provisional assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	3.96733	7.946	4.40067	5.95675	6.902	4.947	3.7385	5.78375	5.296	5.26667	4.32425	4.94167	6.03425	4.32533	4.791	4.32625	8.7355	4.39867	
388.1589447_MZ	C19H30O5S_circa	Un	1.0	None	None	None	None	Provisional assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	5.0995	5.715	5.061	5.927	6.099	4.886	5.26425	5.7785	5.1025	5.053	5.412	5.594	5.6545	5.398	5.03433	5.561	5.22575	5.3355	
388.2681892_MZ	C19H30O5S_circa	Un	1.0	None	None	None	None	Provisional assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	3.659	1.653	1.813	0.112	0.007	6.5475	5.1515	4.735	2.087	5.038	0.073	0.024	4.6105	5.268	5.9815	
389.1142358_MZ	C19H30O5S	Un	1.0	None	None	None	None	Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	4.90267	4.90675	4.38475	3.512	6.25625	4.696	5.40925	6.16775	6.173	2.79733	4.55	4.965	5.69775	4.6735	4.37833	5.411	4.303	4.106	
389.1213680_MZ	C19H30O5S	Un	1.0	None	None	None	None	Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	5.94575	5.538	7.934	7.8965	5.54733	8.193	6.84475	7.08025	5.41167	5.15533	6.77175	5.70625	4.885	5.7675	7.108	5.612	5.36175	5.09575	
389.1252181_MZ	C19H30O5S	Un	1.0	None	None	None	None	Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	4.62725	4.6605	5.86875	3.64425	4.4455	5.502	5.98325	6.17425	4.384	3.21925	4.11725	2.95733	4.32825	3.364	6.62	3.365	4.96867	3.16367	
389.1531569_MZ	C19H30O5S	Un	1.0	None	None	None	None	Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	5.463	5.77375	7.27175	6.37775	5.754	5.904	5.96275	6.54675	5.71075	6.677	7.0715	5.679	5.71825	6.4015	6.6125	5.816	5.64025	5.85625	
389.1655450_MZ	C19H30O5S	Un	1.0	None	None	None	None	Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	7.694	7.9035	5.95033	5.202	6.9595	6.374	7.894	5.55075	6.45867	7.4795	7.21767	6.1225	6.5645	6.304	6.474	6.0345	4.99567	6.46833	
389.1664187_MZ	C19H30O5S	Un	1.0	None	None	None	None	Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	5.1005	5.5575	4.482	4.7455	5.046	5.91725	4.737	4.983	5.5565	5.89433	3.16	4.5325	5.08267	5.58533	4.179	3.895	4.52075	
389.2117213_MZ	C19H30O5S	Un	1.0	None	None	None	None	Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	6.03	7.8585	8.21725	6.60067	6.8325	7.893	7.23525	8.3	7.43275	6.93175	7.69525	7.121	5.81025	7.81675	7.4985	7.879	7.61875	7.46025	
389.2194731_MZ	C19H30O5S	Un	1.0	None	None	None	None	Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	3.947	3.73125	5.5365	4.128	4.51367	5.253	4.28867	5.27325	4.2525	4.819	5.264	4.618	4.6135	5.0015	4.69725	6.10875	5.417	4.52725	
389.2207516_MZ	C19H30O5S	Un	1.0	None	None	None	None	Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	3.11375	2.7645	3.7905	2.803	3.26325	2.885	3.47767	2.70175	3.48	3.877	4.91125	2.744	2.9225	3.92975	3.83925	5.31725	3.33667	4.79525	
389.2207805_MZ	C19H30O5S	Un	1.0	None	None	None	None	Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	6.7515	6.14475	8.7985	6.03275	6.9485	7.425	6.55275	7.04325	6.6415	6.081	7.5305	6.94325	5.57575	7.35125	7.60625	7.58125	7.5385	6.8455	
389.2244118_MZ	C19H30O5S	Un	1.0	None	None	None	None	Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	1.5795	1.741	2.27125	0.338	2.49033	4.33975	1.814	3.10967	4.611	2.46833	2.06	3.7015	2.41567	4.83033	3.0265	3.093	
389.2271022_MZ	C19H30O5S	Un	1.0	None	None	None	None	Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	5.33375	6.71375	5.68775	6.043	6.721	7.067	4.953	6.437	6.14867	6.8	7.43	6.67825	4.64025	7.69475	7.206	7.098	6.759	6.92075	
389.2288707_MZ	C19H30O5S	Un	1.0	None	None	None	None	Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	6.367	8.392	7.229	6.66167	6.99775	8.622	10.1838	7.38075	6.94475	6.80033	7.86275	4.841	7.6735	6.2075	5.89325	7.161	6.936	6.60775	
389.2559317_MZ	C19H30O5S	Un	1.0	None	None	None	None	Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	7.98	8.33275	8.57675	7.8705	7.92475	9.906	8.346	8.51475	8.55625	7.493	8.5405	7.86875	7.02825	8.2405	8.2	8.3895	8.275	8.871	
389.2653853_MZ	C19H30O5S	Un	1.0	None	None	None	None	Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	9.25025	10.062	8.87825	8.863	10.273	11.726	8.6945	9.67	9.99425	8.7555	9.78275	8.79775	8.60975	8.9635	8.60625	9.717	9.722	10.483	
389.2663742_MZ	C19H30O5S	Un	1.0	None	None	None	None	Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	10.9853	10.7288	10.1405	11.168	9.816	10.567	10.6233	10.0623	11.7795	11.5623	10.5022	11.6307	11.0538	10.8027	10.9505	10.8947	10.7125	11.0608	
389.2698406_MZ	C19H30O5S	Un	1.0	None	None	None	None	Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	10.097	9.4965	8.64375	7.4825	8.82725	8.896	8.13675	8.64225	9.29225	9.2125	9.178	9.51575	6.955	9.24	9.5425	8.68375	9.32175	10.577	
389.2698805_MZ	C19H30O5S	Un	1.0	None	None	None	None	Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	11.0297	11.3728	10.1095	9.529	10.6318	10.283	9.94875	9.72025	10.6395	10.7467	10.2933	10.3475	8.965	10.761	10.8958	10.829	10.998	11.8857	
389.2701461_MZ	C19H30O5S	Un	1.0	None	None	None	None	Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	9.053	9.078	7.8665	7.55725	7.33325	8.198	7.8535	7.5255	9.27425	8.85125	8.221	8.99725	7.61633	9.23275	9.043	8.39425	8.7575	10.1842	
389.2704970_MZ	C19H30O5S	Un	1.0	None	None	None	None	Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate	3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate		None	None	None	5.103	2.5225	2.462	4.626	3.9475	3.265	3.3195	3.33233	3.8615	3.401	4.3225	3.9785	3.4335	2.815	4.528	2.372	2.413	
390.1666293_MZ	C23H31O4	Un	1.0	None	None	None	None	Putative assignment. 9'-carboxy-r-tocotrienol is a dehydrogenation carboxylate product of 9'-hydroxy-r-tocotrienol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. Gamma-tocotrienol targets cancer cells by inhibiting Id1, a key cancer-promoting protein. Gamma-tocotrienol was shown to trigger cell apoptosis and well as anti-proliferation of cancer cells. This mechanism was also observed in separate prostate cancer and melanoma cell line studies.	2-(8-Carboxy-4; 8-dimethyl-(3E; 7E)-octadienyl)-6-hydroxy-2; 7; 8-trimethylchroman; Carboxydimethyloctenyl hydroxychroman; gamma-CDMOenHC                		None	None	None	4.73	6.7085	4.742	4.509	6.555	5.624	4.15025	6.2745	5.02867	6.97767	6.05775	5.409	7.81175	4.96167	5.77267	5.294	6.27167	6.60367	
390.2843508_MZ	C21H41NO4	Un	1.0	None	None	None	None	Tetradecanoylcarnitine is a human carnitine involved in b-oxidation of long-chain fatty acids (PMID: 16425363).	(-)-Myristoylcarnitine; (-)-Tetradecanoylcarnitine; (R)-Tetradecanoylcarnitine; L-Myristoylcarnitine; Myristoyl-L-(-)-carnitine; Myristoyl-L-carnitine; Myristoylcarnitine; Tetradecanoyl-L-carnitine 		None	None	None	7.877	7.01225	7.56225	6.9955	5.84375	8.786	8.1425	8.24025	7.30825	6.29	8.3805	7.08925	5.99667	8.02025	8.5395	7.07325	6.876	8.401	
390.2844044_MZ	C21H41NO4	Un	1.0	None	None	None	None	Tetradecanoylcarnitine is a human carnitine involved in b-oxidation of long-chain fatty acids (PMID: 16425363).	(-)-Myristoylcarnitine; (-)-Tetradecanoylcarnitine; (R)-Tetradecanoylcarnitine; L-Myristoylcarnitine; Myristoyl-L-(-)-carnitine; Myristoyl-L-carnitine; Myristoylcarnitine; Tetradecanoyl-L-carnitine 		None	None	None	6.52525	5.26375	5.7705	5.943	4.209	6.1	6.039	5.8565	5.86275	7.069	6.5095	4.91075	4.78133	6.2075	6.5405	4.864	4.86225	6.47925	
391.0948709_MZ	C24H40O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid	3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid  		None	None	None	3.2565	6.0955	4.0065	4.674	4.40325	4.214	4.0365	4.8065	3.087	3.788	4.98833	2.79733	3.93725	1.681	6.0415	4.58933	4.095	
391.1380180_MZ	C24H40O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid	3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid  		None	None	None	2.348	2.072	3.265	4.01325	5.12875	4.657	3.018	4.2015	5.9095	3.901	4.363	4.1655	5.796	4.7985	4.7545	
391.1812639_MZ	C24H40O4	Un	1.0	None	None	None	None	Putative assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid	3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid  		None	None	None	7.633	6.0525	6.98525	4.72075	6.11625	5.805	8.47025	8.325	7.45325	6.672	7.39625	6.752	6.3205	6.616	8.153	7.661	6.8875	7.98975	
391.1818396_MZ	C24H40O4	Un	1.0	None	None	None	None	Putative assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid	3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid  		None	None	None	7.66825	5.22575	7.65375	6.0415	5.65475	4.852	8.4515	7.6835	5.42375	6.28575	7.89675	6.22475	6.08025	6.94125	7.8625	6.14625	5.85175	7.8835	
391.1826965_MZ	C24H40O4	Un	1.0	None	None	None	None	Putative assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid	3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid  		None	None	None	7.62225	4.25225	7.759	6.24475	5.25375	3.046	8.681	8.28275	5.819	5.87325	7.334	5.63175	5.875	6.57	7.72575	6.1745	6.19275	7.7895	
391.2081991_MZ	C24H40O4	Un	1.0	None	None	None	None	Putative assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid	3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid  		None	None	None	7.702	7.348	6.96325	6.8005	7.56925	7.701	7.2	7.14025	7.407	6.43775	7.8575	6.952	6.21725	7.3355	7.3095	7.76975	6.74425	7.60225	
391.2415465_MZ	C24H40O4	Un	1.0	None	None	None	None	Putative assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid	3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid  		None	None	None	7.44725	6.65825	5.91925	6.4785	6.48433	5.767	5.664	6.6315	5.8435	6.756	7.19825	7.2345	7.4465	7.7625	7.85325	6.99575	6.343	7.288	
391.2432804_MZ	C24H40O4	Un	1.0	None	None	None	None	Putative assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid	3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid  		None	None	None	4.20975	5.94425	3.273	6.50175	6.17525	6.468	5.75425	5.97525	6.81025	6.344	7.04175	4.19533	1.722	5.728	7.1355	7.23575	3.62667	6.36525	
391.2434863_MZ	C24H40O4	Un	1.0	None	None	None	None	Putative assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid	3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid  		None	None	None	5.9985	6.8575	5.72133	6.029	6.60133	6.48	6.79725	5.7925	7.06633	5.454	6.22275	6.5055	5.6125	5.912	6.16375	6.79575	5.73175	6.60625	
391.2462429_MZ	C24H40O4	Un	1.0	None	None	None	None	3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid	3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid  		None	None	None	0.02925	1.942	0.102	0.0165	0.0186667	3.249	2.65925	4.25	2.334	1.993	2.10625	1.835	0.0623333	0.1155	1.39767	3.11033	3.37425	4.19375	
391.2465052_MZ	C24H40O4	Un	1.0	None	None	None	None	3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid	3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid  		None	None	None	2.317	0.515	1.537	0.802	1.55375	4.26275	0.720333	2.2085	1.699	3.708	0.462	2.4425	1.48933	2.805	4.9	4.392	
391.2471499_MZ	C24H40O4	Un	1.0	None	None	None	None	3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid	3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid  		None	None	None	3.934	3.477	2.11233	0.987333	5.853	3.656	4.60675	4.37275	6.65475	4.347	3.6725	5.501	5.87225	2.574	6.591	6.6535	5.65167	5.8175	
391.2471653_MZ	C24H40O4	Un	1.0	None	None	None	None	3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid	3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid  		None	None	None	6.31825	3.96425	3.2825	1.0795	4.5645	4.608	5.54275	6.982	7.226	5.37725	5.424	5.65375	4.1395	1.906	7.43975	7.30675	5.69175	7.8395	
391.2486621_MZ	C24H40O4	Un	1.0	None	None	None	None	3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid	3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid  		None	None	None	10.6012	9.0425	8.1225	4.883	9.34175	9.628	9.892	9.75025	11.7028	10.3337	8.33425	10.2043	9.549	7.29675	10.7255	11.8535	10.1053	10.5293	
391.2851832_MZ	C24H40O4	Un	1.0	None	None	None	None	3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid	3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid  		None	None	None	15.2865	14.956	14.66	14.4902	13.9873	14.739	14.2705	14.4742	14.614	14.6475	14.2142	14.7528	13.0165	14.4963	14.5892	14.85	14.6798	15.0983	
391.2855428_MZ	C24H40O4	Un	1.0	None	None	None	None	3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid	3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid  		None	None	None	12.2277	11.6275	10.3258	9.80425	10.8632	10.36	10.9338	11.449	11.8752	12.1	10.6945	11.6488	8.2985	11.7218	11.8577	10.2812	11.4277	13.091	
392.1199212_MZ	C24H40O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid	3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid  		None	None	None	3.087	5.438	3.087	5.4685	4.911	3.261	5.121	4.8415	1.824	1.874	5.16	4.72467	2.951	
392.1203522_MZ	C24H40O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid	3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid  		None	None	None	4.805	5.10967	7.44275	5.712	5.581	7.5565	5.255	7.0585	4.3705	5.96767	4.725	6.762	3.291	6.12033	4.475	
392.2161880_MZ	C18H18N2O7_circa	Un	1.0	None	None	None	None	Provisional assignment. Portulacaxanthin II is involved in betaxanthin biosynthesis (via dopaxanthin) pathway. This pathway demonstrates the formation of betaxanthins such as portulacaxanthin II and dopaxanthin by means of non-enzymatic condensation from the amino acids L-tyrosine and L-DOPA, respectively. Tyrosinases have been described as capable to use those betaxanthins [ GandiaHerr05a ] as substrates for further metabolization.	Tyrosine-betaxanthin                 		None	None	None	5.378	5.3285	3.406	5.84525	7.085	5.29	5.38025	6.63525	5.194	6.28	4.762	6.08375	7.03	4.8745	4.10967	6.1005	5.3025	
392.2891874_MZ	C18H18N2O7_circa	Un	1.0	None	None	None	None	Provisional assignment. Portulacaxanthin II is involved in betaxanthin biosynthesis (via dopaxanthin) pathway. This pathway demonstrates the formation of betaxanthins such as portulacaxanthin II and dopaxanthin by means of non-enzymatic condensation from the amino acids L-tyrosine and L-DOPA, respectively. Tyrosinases have been described as capable to use those betaxanthins [ GandiaHerr05a ] as substrates for further metabolization.	Tyrosine-betaxanthin                 		None	None	None	6.06875	5.897	5.01325	5.52325	5.158	7.519	2.6565	4.50325	4.91267	4.829	5.2905	5.99475	2.78533	5.27375	5.049	5.7335	5.48475	6.1005	
392.2891939_MZ	C18H18N2O7_circa	Un	1.0	None	None	None	None	Provisional assignment. Portulacaxanthin II is involved in betaxanthin biosynthesis (via dopaxanthin) pathway. This pathway demonstrates the formation of betaxanthins such as portulacaxanthin II and dopaxanthin by means of non-enzymatic condensation from the amino acids L-tyrosine and L-DOPA, respectively. Tyrosinases have been described as capable to use those betaxanthins [ GandiaHerr05a ] as substrates for further metabolization.	Tyrosine-betaxanthin                 		None	None	None	10.2218	9.54975	7.9395	8.18475	8.72675	9.627	6.79025	9.047	9.388	9.023	9.19775	10.0223	5.534	9.18575	8.63525	9.0255	9.036	10.492	
392.2893990_MZ	C18H18N2O7_circa	Un	1.0	None	None	None	None	Provisional assignment. Portulacaxanthin II is involved in betaxanthin biosynthesis (via dopaxanthin) pathway. This pathway demonstrates the formation of betaxanthins such as portulacaxanthin II and dopaxanthin by means of non-enzymatic condensation from the amino acids L-tyrosine and L-DOPA, respectively. Tyrosinases have been described as capable to use those betaxanthins [ GandiaHerr05a ] as substrates for further metabolization.	Tyrosine-betaxanthin                 		None	None	None	7.247	7.125	7.59	8.38425	3.56467	9.705	5.54625	7.16275	8.17475	7.619	6.93125	6.834	7.8005	6.6335	6.11225	7.229	7.18525	7.534	
393.0345479_MZ	C18H18N2O7	Un	1.0	None	None	None	None	Putative assignment. Portulacaxanthin II is involved in betaxanthin biosynthesis (via dopaxanthin) pathway. This pathway demonstrates the formation of betaxanthins such as portulacaxanthin II and dopaxanthin by means of non-enzymatic condensation from the amino acids L-tyrosine and L-DOPA, respectively. Tyrosinases have been described as capable to use those betaxanthins [ GandiaHerr05a ] as substrates for further metabolization.	Tyrosine-betaxanthin                 		None	None	None	4.949	3.73475	0.457333	3.32467	4.8575	5.512	2.588	3.0045	2.9975	3.77233	4.09633	4.60875	4.16667	2.967	5.083	4.75625	1.877	3.69933	
393.1102952_MZ	C18H18N2O7	Un	1.0	None	None	None	None	Portulacaxanthin II is involved in betaxanthin biosynthesis (via dopaxanthin) pathway. This pathway demonstrates the formation of betaxanthins such as portulacaxanthin II and dopaxanthin by means of non-enzymatic condensation from the amino acids L-tyrosine and L-DOPA, respectively. Tyrosinases have been described as capable to use those betaxanthins [ GandiaHerr05a ] as substrates for further metabolization.	Tyrosine-betaxanthin                 		None	None	None	5.107	2.136	2.947	5.278	3.929	2.416	2.002	2.854	5.614	4.108	1.453	5.90975	4.27467	2.666	
393.1542072_MZ	C18H18N2O7	Un	1.0	None	None	None	None	Putative assignment. Portulacaxanthin II is involved in betaxanthin biosynthesis (via dopaxanthin) pathway. This pathway demonstrates the formation of betaxanthins such as portulacaxanthin II and dopaxanthin by means of non-enzymatic condensation from the amino acids L-tyrosine and L-DOPA, respectively. Tyrosinases have been described as capable to use those betaxanthins [ GandiaHerr05a ] as substrates for further metabolization.	Tyrosine-betaxanthin                 		None	None	None	5.77425	6.5295	6.94	7.874	6.7355	7.269	8.20575	8.71025	8.19725	8.339	8.233	8.707	9.3035	8.63075	8.15275	9.6965	9.869	8.1805	
393.1957415_MZ	C23H34O4_or_C19H39O6P	Un	1.0	None	None	None	None	Putative assignment. Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0)	(3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3)           		None	None	None	10.1152	8.445	9.70425	8.5855	9.0375	8.767	10.5335	10.918	9.42725	9.421	9.5875	8.41075	8.3165	9.087	10.2397	8.7685	9.41025	10.4272	
393.1970645_MZ	C23H34O4_or_C19H39O6P	Un	1.0	None	None	None	None	Putative assignment. Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0)	(3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3)           		None	None	None	7.09275	4.8525	6.963	4.78	4.8765	1.252	8.59175	7.82025	6.42775	6.142	7.0765	5.0925	6.05575	6.9285	8.00375	5.675	5.727	7.8675	
393.1972389_MZ	C23H34O4_or_C19H39O6P	Un	1.0	None	None	None	None	Putative assignment. Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0)	(3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3)           		None	None	None	9.3125	7.26725	9.10125	7.73	8.34025	8.426	9.77675	10.3245	8.91925	8.708	8.998	7.48175	7.50975	8.402	9.44325	8.226	8.58275	9.77075	
393.1973139_MZ	C23H34O4_or_C19H39O6P	Un	1.0	None	None	None	None	Putative assignment. Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0)	(3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3)           		None	None	None	9.34625	8.0315	9.054	7.4965	7.99775	8.72	9.9885	10.2727	8.57325	8.4145	9.30125	8.959	7.92	8.86275	9.708	9.08475	8.66375	9.37875	
393.2086645_MZ	C23H34O4_or_C19H39O6P	Un	1.0	None	None	None	None	Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0)	(3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3)           		None	None	None	8.26175	7.70125	7.5495	7.65325	9.00875	8.459	6.93725	7.0715	7.2915	7.47125	7.62225	7.6385	7.5865	7.48825	7.00025	8.09275	7.472	7.27825	
393.2261866_MZ	C23H34O4_or_C19H39O6P	Un	1.0	None	None	None	None	Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0)	(3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3)           		None	None	None	7.72375	6.3905	6.91075	5.92675	6.795	6.279	7.7255	6.60775	7.9165	7.821	7.053	7.04025	7.83	6.27375	7.42175	7.9365	7.06275	7.50725	
393.2567808_MZ	C23H34O4_or_C19H39O6P	Un	1.0	None	None	None	None	Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0)	(3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3)           		None	None	None	8.833	7.492	8.071	7.37225	7.9425	7.343	9.02775	7.8275	9.5275	8.9465	8.30925	8.274	8.95825	7.54425	8.5985	9.30275	8.4865	8.78125	
393.2614348_MZ	C23H34O4_or_C19H39O6P	Un	1.0	None	None	None	None	Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0)	(3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3)           		None	None	None	1.69375	1.014	0.472	0.068	1.014	1.855	2.1725	5.4895	0.687333	1.93833	2.92367	3.9795	0.7445	0.482667	1.68833	4.25433	4.46733	4.7505	
393.2620872_MZ	C23H34O4_or_C19H39O6P	Un	1.0	None	None	None	None	Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0)	(3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3)           		None	None	None	7.1025	5.96125	4.8795	4.14967	6.8225	6.669	7.45825	7.716	8.867	6.84575	6.72825	7.38275	7.167	4.79675	8.76275	7.92825	6.8485	8.3675	
393.2631797_MZ	C23H34O4_or_C19H39O6P	Un	1.0	None	None	None	None	Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0)	(3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3)           		None	None	None	7.42	6.60725	3.81575	0.63575	5.16175	8.884	6.47067	10.0868	7.93575	6.21125	5.8725	7.0325	2.264	2.186	5.7875	8.9395	8.7665	9.5425	
393.2632182_MZ	C23H34O4_or_C19H39O6P	Un	1.0	None	None	None	None	Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0)	(3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3)           		None	None	None	4.01425	4.8935	2.38567	0.019	2.7745	5.672	2.809	7.812	3.55225	4.2655	4.177	5.345	0.6485	0.169	2.69775	6.38975	6.3265	7.3175	
393.2640160_MZ	C23H34O4_or_C19H39O6P	Un	1.0	None	None	None	None	Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0)	(3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3)           		None	None	None	11.2443	9.11925	9.87375	5.708	10.2273	10.496	11.6138	10.6155	12.8748	11.623	8.21225	11.1353	12.1705	7.32825	11.8765	12.5612	11.3378	10.6047	
394.0968172_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	3.979	4.647	4.859	1.61533	3.51	4.539	7.16	3.139	7.306	2.754	
394.1370839_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	5.92167	6.091	6.344	6.7475	7.93433	7.61	5.75533	7.36175	5.519	6.308	6.1995	7.1145	7.60867	5.47633	6.42133	5.55875	6.1945	5.87533	
395.0307245_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	3.7485	5.0285	2.273	4.0735	4.46867	4.731	0.06	2.71933	2.80833	4.4445	4.24	3.3325	4.8415	3.2445	2.7545	2.963	1.873	3.6975	
395.0308778_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	3.769	5.8595	3.601	5.706	4.81433	4.196	2.5925	4.0945	3.593	2.674	2.8465	
395.1940251_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	4.482	7.1485	5.631	6.698	7.34533	6.07	4.126	6.2655	6.83425	5.30933	5.08075	7.2985	6.71425	6.6915	5.7375	6.25533	6.02233	5.153	
395.1974927_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	4.187	6.6805	3.597	6.13833	6.957	6.707	3.3265	5.175	5.673	5.6695	4.413	6.092	6.33575	6.25025	5.139	4.85133	6.8355	4.78575	
395.2006265_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	3.56233	3.73533	3.95125	3.38667	3.823	3.126	4.76575	5.29875	4.77833	4.8165	4.743	3.131	3.06	5.642	5.51	2.6145	3.53933	5.49633	
395.2202941_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	4.58	5.386	4.2755	3.706	4.3005	2.9245	4.504	4.094	3.6455	6.061	5.34633	3.084	4.8015	3.80975	4.62	
395.2402011_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	2.866	4.39433	1.225	2.82	4.2045	5.27975	4.14225	4.0675	3.10775	3.5645	2.588	4.8145	4.512	4.8035	3.12175	4.38533	
395.2439338_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	2.497	1.7455	2.5685	3.22475	3.858	5.7175	3.2215	4.89933	1.693	2.285	2.9615	3.641	6.3145	3.14933	3.96633	
395.2656508_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	5.38325	4.71225	4.33375	5.0275	4.82375	2.139	5.57125	5.0805	5.5285	4.8265	5.483	5.1305	5.115	5.1975	4.8945	5.479	5.10667	5.522	
395.2931512_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	11.886	11.2975	10.1578	10.019	11.094	11.798	11.6255	11.451	12.8763	11.7308	11.4755	11.4593	11.5098	10.7325	10.474	11.7557	11.9532	11.4835	
396.1133047_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	3.043	1.396	1.819	2.242	2.34433	2.945	1.347	2.5355	5.01175	2.0455	1.93233	2.11	1.8175	1.51325	2.109	2.657	1.945	2.1615	
396.1280163_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	5.902	3.264	6.518	6.016	4.347	4.007	3.548	3.182	3.757	5.15233	4.001	4.6355	
396.1516356_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	4.146	5.675	7.30367	7.35375	4.9245	7.87	2.52067	6.47133	4.765	6.072	5.38725	6.539	6.55875	4.52075	4.97633	9.199	8.78267	5.051	
396.1778995_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	4.27	2.5275	4.26	2.433	3.5955	8.9285	5.419	6.8695	4.552	5.966	2.715	6.266	5.803	2.875	4.801	6.5665	
397.1358057_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	3.495	4.643	2.04	2.888	2.7585	3.6205	4.015	4.101	3.2715	3.1125	2.951	3.897	3.6	3.76	3.74	5.919	
397.1711889_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	2.8675	2.38533	5.4245	1.84533	1.67433	6.6355	3.79575	5.4145	6.052	4.35025	4.10767	3.66633	2.73167	5.16925	5.87167	6.254	5.9305	
397.1871096_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	6.6035	7.3415	5.0665	6.338	5.00133	5.802	6.813	5.2865	6.787	6.1295	5.07167	4.832	5.58	5.40167	8.001	5.063	6.059	7.5585	
397.2043506_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	9.49025	8.46875	9.63475	8.577	8.33575	8.69	10.089	9.40375	9.03025	9.057	9.59675	8.5215	8.58425	9.12675	10.129	8.761	8.4175	9.96975	
397.2052361_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	5.321	2.273	8.75725	4.58967	4.844	2.70267	3.692	2.274	3.66225	4.499	3.594	3.29767	3.685	4.462	4.526	1.933	3.4805	
397.2056036_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	0.659	9.27425	2.1385	4.98	1.964	5.878	4.845	8.469	1.9	1.953	1.82033	1.4355	4.924	0.52	5.4	
397.2077008_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	8.754	8.82525	8.80675	8.65475	8.40925	9.031	9.71625	9.018	9.434	8.97925	9.09975	8.414	8.91175	8.29475	8.58325	9.11225	9.32375	8.7755	
397.2222939_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	3.41267	4.1115	4.88925	4.32	3.696	4.00175	2.952	3.658	4.68575	3.618	1.912	3.8115	4.76325	3.436	2.91	3.96167	
397.2382563_MZ	C23H41NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891).	(Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine  		None	None	None	6.6425	6.9735	8.5605	6.51667	6.47433	5.759	6.70175	6.26475	6.65867	6.01833	6.277	5.23725	5.3945	6.18875	6.622	6.23375	5.00975	5.721	
398.1454537_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	7.63525	6.83775	6.277	6.53333	7.56933	7.031	5.3755	7.352	6.46933	7.2925	7.19125	6.39075	7.5255	5.131	6.38875	7.60575	6.62767	6.6095	
398.1645161_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	1.792	1.7055	3.4025	2.362	3.78325	2.2775	3.241	3.59933	4.194	4.171	3.178	4.757	2.087	3.397	
398.1936805_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	6.84575	9.016	8.20833	7.49575	7.74125	9.623	8.63225	8.426	9.788	7.566	7.7965	6.26225	7.73425	8.113	7.54433	8.26275	8.07233	7.94325	
399.1508738_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	5.249	3.846	5.21575	4.0625	6.471	4.5075	3.23775	6.10575	3.824	4.56575	3.6575	5.993	4.794	4.108	6.499	4.70733	4.5325	
399.1528078_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	5.728	4.9655	6.76	5.152	5.5755	5.354	6.39525	5.1275	5.9425	5.378	5.16275	4.191	5.89825	5.07675	4.878	5.29225	5.7975	4.84033	
399.1540790_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	6.30025	6.7205	7.95725	6.38533	6.6245	6.618	7.62	6.2485	7.23725	6.91275	6.0555	5.79475	7.17325	6.11475	4.72775	7.855	7.73375	5.68	
399.1835241_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	4.473	4.665	2.529	1.809	3.104	2.357	3.3095	6.129	1.401	3.24833	2.009	6.729	3.506	3.11667	
399.1854066_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	8.40225	7.36875	8.8535	6.88725	10.2513	8.229	8.53075	9.91975	8.69775	5.726	8.0075	9.78925	6.40175	8.113	8.36125	10.057	7.59525	8.78175	
399.1869467_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	3.2215	2.899	5.3785	3.138	5.78375	6.22025	4.14975	6.526	4.95975	4.15033	3.471	3.15625	2.871	4.73933	4.40825	6.28967	4.74967	
399.1871730_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	5.66325	4.9305	6.3915	4.44025	7.4935	2.996	6.826	7.79275	7.172	6.92	5.749	7.23025	5.42833	5.821	6.1845	7.775	5.6045	7.133	
399.1959404_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	5.53825	4.79467	6.424	5.566	5.129	5.588	6.66425	6.01125	5.89825	4.54075	5.731	5.4795	5.197	6.125	5.148	6.20475	5.76275	5.93575	
399.1960750_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	4.027	6.07333	5.95175	5.983	6.0265	5.9	7.09625	6.74475	6.41625	6.42133	7.11575	4.37925	6.78167	6.595	5.27	6.9555	5.87975	5.952	
399.1976879_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	8.92575	9.25225	9.62325	8.8915	9.23625	9.153	9.60675	9.1355	9.15525	8.694	9.32875	8.87475	8.6355	9.22075	8.969	9.463	8.93775	9.3005	
399.2036356_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	5.93975	6.66467	6.73475	7.062	6.295	6.442	7.64125	7.37875	6.725	7.00333	8.32833	5.88475	6.15125	6.609	6.2585	6.2205	5.365	7.14175	
399.2091123_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	8.87325	8.82525	9.47075	9.04375	9.14575	8.944	10.0337	9.56025	9.527	8.91325	9.76175	8.85325	8.8195	9.59575	9.4155	9.359	9.33525	9.758	
399.3093077_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	3.638	5.0955	4.6265	4.0325	5.35125	3.995	4.15025	4.45975	5.67025	4.9005	4.89225	3.54075	3.35567	5.04625	3.8365	5.3045	5.97775	4.786	
400.1509556_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	5.0085	7.21667	4.12333	5.907	7.718	6.46	4.198	5.816	5.68567	5.51533	5.78025	6.2635	7.8095	4.878	6.0235	5.31233	5.271	5.9025	
400.1521968_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	4.488	6.02267	3.85433	6.2445	7.24633	6.853	4.0465	6.18775	6.52967	5.444	4.20067	6.32	6.2445	4.3455	4.44067	6.431	7.69075	4.87867	
400.2000745_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	6.9395	7.0455	7.382	6.76867	6.373	6.427	7.47	7.319	6.30475	7.0975	7.282	6.002	7.10825	6.79275	6.15175	5.85275	5.70275	7.46475	
400.2028900_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	5.34367	4.8795	5.69533	5.715	5.066	3.752	6.24225	4.881	5.09125	3.45275	4.81375	3.63467	4.963	5.20375	4.1325	4.8925	4.83067	5.896	
401.1636497_MZ	C15H28O7P2	Un	1.0	None	None	None	None	Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	4.7915	2.096	3.609	2.4375	4.154	2.5175	2.665	1.6215	2.9555	2.165	2.376	1.9495	3.6215	2.27033	
401.1640473_MZ	C15H28O7P2	Un	1.0	None	None	None	None	Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	2.574	4.5185	5.7325	4.53875	3.99175	1.504	5.35367	3.538	6.02075	2.689	2.392	5.91433	3.635	
401.1991667_MZ	C15H28O7P2	Un	1.0	None	None	None	None	Putative assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	7.292	7.64275	7.84075	7.1265	7.8755	7.103	8.33475	8.24275	8.18	7.1635	8.58225	7.407	7.49525	8.44175	8.239	7.9875	7.8515	8.32	
401.2665655_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	2.605	3.499	1.581	4.501	0.963	3.18933	2.24725	2.98133	3.838	2.39325	1.768	2.391	2.37633	2.174	0.677667	1.082	3.08567	
402.1976535_MZ	C15H28O7P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.	(2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate 		None	None	None	1.762	3.398	5.297	4.557	2.5355	3.442	3.1225	1.88	2.427	1.987	2.815	2.89075	
403.1761447_MZ	C27H48O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135).	3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane               		None	None	None	4.792	5.8365	4.2205	5.21667	4.546	5.03	4.359	4.9505	4.813	5.6765	5.70833	5.0715	6.011	4.47725	5.6605	3.7505	3.83367	4.4355	
403.1784322_MZ	C27H48O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135).	3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane               		None	None	None	2.964	3.38933	6.30425	3.68775	2.95467	4.1635	5.66633	4.93575	5.669	3.5095	1.978	2.82633	2.8565	2.58267	3.296	6.0665	4.77833	
403.1801678_MZ	C27H48O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135).	3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane               		None	None	None	4.337	7.41325	2.376	3.822	4.31933	2.234	0.696	3.2585	3.455	3.12833	2.272	
403.1836045_MZ	C27H48O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135).	3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane               		None	None	None	2.80575	1.482	4.158	1.61967	0.384	2.19825	1.72167	0.776667	0.925	3.60525	1.00867	1.8365	2.886	3.25	2.02233	3.12525	1.714	
403.2028291_MZ	C27H48O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135).	3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane               		None	None	None	2.979	2.382	3.805	3.304	5.1545	5.832	4.278	6.298	6.407	2.965	6.5635	
403.2057989_MZ	C27H48O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135).	3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane               		None	None	None	8.8595	10.1038	9.775	9.6715	9.878	9.089	9.23525	9.73125	9.3325	9.4015	9.95325	9.26725	9.76825	10.1032	9.62575	10.3652	10.1795	9.2385	
403.2135936_MZ	C27H48O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135).	3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane               		None	None	None	2.5135	3.1245	5.494	2.197	3.067	4.016	4.35	1.999	3.061	2.83	3.4	3.442	3.8335	1.7195	4.019	3.02	
403.2413955_MZ	C27H48O2	Un	1.0	None	None	None	None	Putative assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135).	3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane               		None	None	None	12.6935	12.665	11.5103	11.4117	12.4998	13.187	12.737	12.4443	13.0758	12.3363	12.671	12.542	12.3947	12.4213	12.2207	13.1385	12.6748	12.7745	
403.2493281_MZ	C27H48O2	Un	1.0	None	None	None	None	Putative assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135).	3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane               		None	None	None	7.1695	6.38525	6.80975	6.023	6.006	7.576	6.90925	5.43725	6.586	6.32725	6.6165	7.4355	6.1345	7.242	7.856	7.352	7.33775	7.16925	
403.2594460_MZ	C27H48O2	Un	1.0	None	None	None	None	Putative assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135).	3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane               		None	None	None	6.5225	5.95075	6.8785	6.51225	6.30225	5.666	7.9945	6.03625	6.5995	6.1195	6.47925	6.6945	5.824	6.81675	7.798	5.60875	6.371	7.774	
403.2860291_MZ	C27H48O2	Un	1.0	None	None	None	None	Putative assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135).	3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane               		None	None	None	4.496	4.89	3.31567	5.409	3.07033	3.499	3.654	3.7615	3.681	3.44033	3.2275	3.332	3.5	2.809	2.848	
404.2181360_MZ	C27H48O2_circa	Un	1.0	None	None	None	None	Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135).	3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane               		None	None	None	1.065	2.644	4.10233	3.41967	2.353	2.9615	3.42433	2.67175	4.513	4.86667	2.401	3.024	2.703	5.0725	3.422	1.861	3.1395	
405.1088739_MZ	C24H38O5_circa	Un	1.0	None	None	None	None	Provisional assignment. 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid	(5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid		None	None	None	4.2885	1.315	5.746	5.74	3.65967	1.477	5.255	3.9045	2.6895	4.517	2.73267	2.9325	3.26933	3.61967	3.619	2.912	2.90233	
405.1451068_MZ	C24H38O5	Un	1.0	None	None	None	None	Putative assignment. 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid	(5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid		None	None	None	6.8845	2.331	7.32833	4.146	4.626	4.137	4.6445	6.6355	2.774	5.075	6.117	4.924	5.07667	6.00667	6.0115	
405.1546037_MZ	C24H38O5	Un	1.0	None	None	None	None	Putative assignment. 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid	(5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid		None	None	None	5.154	5.52175	5.27325	4.2635	5.268	3.283	7.24175	6.78775	6.06675	5.505	5.01475	4.291	4.31775	5.6805	6.6005	4.71275	4.9095	5.9415	
405.1596284_MZ	C24H38O5	Un	1.0	None	None	None	None	Putative assignment. 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid	(5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid		None	None	None	3.8365	5.3055	4.47675	4.204	4.92	3.494	5.993	5.4805	5.2425	5.106	4.9605	5.454	3.662	5.2715	5.2135	5.861	4.974	5.21825	
405.2146224_MZ	C24H38O5	Un	1.0	None	None	None	None	Putative assignment. 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid	(5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid		None	None	None	4.93167	7.9415	5.083	6.9975	5.915	4.075	5.742	7.01375	7.21975	8.348	8.20367	5.7825	7.1175	6.29675	7.016	5.594	6.096	6.04825	
405.2170607_MZ	C24H38O5	Un	1.0	None	None	None	None	Putative assignment. 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid	(5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid		None	None	None	2.089	1.337	1.559	2.204	2.917	3.08633	2.489	2.7855	2.71	3.52475	1.371	1.505	2.487	3.01567	1.608	0.631	2.38925	
405.2217304_MZ	C24H38O5	Un	1.0	None	None	None	None	Putative assignment. 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid	(5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid		None	None	None	7.41225	8.79525	7.48575	6.93533	8.22125	7.525	6.5465	8.06925	7.9705	7.26625	8.29225	7.54325	7.5375	8.7185	7.9055	8.535	8.8205	8.11525	
405.2269929_MZ	C24H38O5	Un	1.0	None	None	None	None	7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid	(5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid		None	None	None	10.3638	11.524	10.3065	10.2043	10.848	10.91	10.3462	10.5642	10.8802	10.1313	11.258	10.6978	10.7325	11.3335	10.8293	11.3258	11.6185	10.7915	
405.2646919_MZ	C24H38O5	Un	1.0	None	None	None	None	7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid	(5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid		None	None	None	12.5585	12.191	12.502	12.5588	10.7288	13.0	12.0278	11.6222	12.8608	12.3717	12.1325	13.2998	12.196	12.3105	12.7338	12.4412	11.9532	12.6348	
405.2648992_MZ	C24H38O5	Un	1.0	None	None	None	None	7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid	(5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid		None	None	None	9.689	9.10175	10.9485	10.0918	7.753	10.71	9.22775	8.4315	10.1807	9.8305	9.2685	10.326	9.76775	9.81775	9.706	10.1842	9.74875	9.95175	
405.3026923_MZ	C25H42O4	Un	1.0	None	None	None	None	Monoglyceride (0:0/22:4(7Z,10Z,13Z,16Z)/0:0) or Monoglyceride (22:4(7Z,10Z,13Z,16Z)/0:0/0:0)	1-Monoacylglyceride; 1-Monoacylglycerol; 2-(7Z; 10Z; 13Z; 16Z-Docosatetraenoyl)-rac-glycerol; 2-Adrenoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/22:4); MAG(0:0/22:4n6); MAG(0:0/22:4w6); MAG(22:4); MG(0:0/22:4); MG(0:0/22:4n6); MG(0:0/22:4w6); MG(22:4) 		None	None	None	4.181	4.128	3.149	3.994	4.5755	2.9665	4.526	3.0595	1.241	4.078	3.81	4.089	4.285	
406.1362753_MZ	C25H42O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride (0:0/22:4(7Z,10Z,13Z,16Z)/0:0) or Monoglyceride (22:4(7Z,10Z,13Z,16Z)/0:0/0:0)	1-Monoacylglyceride; 1-Monoacylglycerol; 2-(7Z; 10Z; 13Z; 16Z-Docosatetraenoyl)-rac-glycerol; 2-Adrenoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/22:4); MAG(0:0/22:4n6); MAG(0:0/22:4w6); MAG(22:4); MG(0:0/22:4); MG(0:0/22:4n6); MG(0:0/22:4w6); MG(22:4) 		None	None	None	4.232	3.6845	6.31367	5.059	4.947	5.134	1.1085	2.763	5.151	5.463	4.007	1.8	4.1435	5.45667	3.44167	
406.2185625_MZ	C25H42O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride (0:0/22:4(7Z,10Z,13Z,16Z)/0:0) or Monoglyceride (22:4(7Z,10Z,13Z,16Z)/0:0/0:0)	1-Monoacylglyceride; 1-Monoacylglycerol; 2-(7Z; 10Z; 13Z; 16Z-Docosatetraenoyl)-rac-glycerol; 2-Adrenoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/22:4); MAG(0:0/22:4n6); MAG(0:0/22:4w6); MAG(22:4); MG(0:0/22:4); MG(0:0/22:4n6); MG(0:0/22:4w6); MG(22:4) 		None	None	None	6.82275	7.64125	8.02925	7.81833	8.1445	6.739	8.51625	8.13425	7.79575	7.618	8.63475	7.5055	7.23475	8.3685	7.79225	7.9605	7.6465	8.017	
406.2340309_MZ	C25H42O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Monoglyceride (0:0/22:4(7Z,10Z,13Z,16Z)/0:0) or Monoglyceride (22:4(7Z,10Z,13Z,16Z)/0:0/0:0)	1-Monoacylglyceride; 1-Monoacylglycerol; 2-(7Z; 10Z; 13Z; 16Z-Docosatetraenoyl)-rac-glycerol; 2-Adrenoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/22:4); MAG(0:0/22:4n6); MAG(0:0/22:4w6); MAG(22:4); MG(0:0/22:4); MG(0:0/22:4n6); MG(0:0/22:4w6); MG(22:4) 		None	None	None	6.80125	7.2995	9.05575	9.60333	7.97675	6.96	8.6445	8.885	9.02425	7.81975	9.256	8.35575	8.166	8.833	8.7005	7.8145	7.84825	8.7445	
406.2921551_MZ	C20H36O7_circa	Un	1.0	None	None	None	None	Provisional assignment. Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	5; 6-Hydroxyprostaglandin F1alpha; Prostaglandins		None	None	None	6.23875	6.376	4.54025	6.31167	5.4165	6.773	7.0225	6.85375	7.861	6.54425	7.2505	6.77925	7.7035	7.411	5.772	6.317	6.7145	6.5055	
407.1754491_MZ	C20H36O7	Un	1.0	None	None	None	None	Putative assignment. Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	5; 6-Hydroxyprostaglandin F1alpha; Prostaglandins		None	None	None	9.2355	6.79633	8.41825	6.65225	8.137	6.823	10.0767	9.36625	7.78425	7.91375	8.51925	7.19625	7.4645	8.13875	9.46075	8.29675	7.6255	8.8785	
407.1797597_MZ	C20H36O7	Un	1.0	None	None	None	None	Putative assignment. Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	5; 6-Hydroxyprostaglandin F1alpha; Prostaglandins		None	None	None	3.459	5.0295	6.30125	4.99025	4.88225	4.97475	3.295	3.83967	5.087	3.62633	5.07867	6.23	3.457	6.51025	4.51975	4.34375	4.7225	
407.1811922_MZ	C20H36O7	Un	1.0	None	None	None	None	Putative assignment. Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	5; 6-Hydroxyprostaglandin F1alpha; Prostaglandins		None	None	None	3.098	4.0085	1.487	3.587	2.7585	3.874	6.011	1.57	3.3605	3.743	6.2	3.029	
407.1920225_MZ	C20H36O7	Un	1.0	None	None	None	None	Putative assignment. Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	5; 6-Hydroxyprostaglandin F1alpha; Prostaglandins		None	None	None	6.84467	6.768	7.933	5.03625	6.68925	8.517	7.01825	7.3345	7.1265	8.8525	7.373	6.37825	7.23525	7.19275	6.53175	7.14775	7.75725	6.4215	
407.1969300_MZ	C20H36O7	Un	1.0	None	None	None	None	Putative assignment. Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	5; 6-Hydroxyprostaglandin F1alpha; Prostaglandins		None	None	None	8.474	7.8295	6.662	7.477	6.71533	4.889	6.28475	7.07725	6.76833	7.8425	6.9825	4.7685	8.48125	7.8105	7.911	6.4385	7.85875	5.8355	
407.2260518_MZ	C20H36O7	Un	1.0	None	None	None	None	Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	5; 6-Hydroxyprostaglandin F1alpha; Prostaglandins		None	None	None	5.3335	5.43533	4.222	5.78325	6.28933	5.695	6.12725	6.3395	5.172	5.7425	6.26233	5.2565	6.29625	5.7305	5.75533	4.4455	4.45067	6.25625	
407.2292046_MZ	C20H36O7	Un	1.0	None	None	None	None	Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	5; 6-Hydroxyprostaglandin F1alpha; Prostaglandins		None	None	None	4.103	5.7575	5.13667	5.40633	3.88333	7.13125	4.6595	5.08167	5.87775	6.26733	4.378	7.544	5.42933	5.218	3.316	4.432	4.66025	
407.2746459_MZ	C24H40O5	Un	1.0	None	None	None	None	3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid	17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin 		None	None	None	6.35025	7.35725	5.65175	6.809	7.24375	7.278	7.6565	7.1535	8.19675	7.4975	7.425	7.60325	7.082	7.927	7.366	7.9175	7.4535	8.18875	
407.2762505_MZ	C24H40O5	Un	1.0	None	None	None	None	3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid	17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin 		None	None	None	8.0125	7.2195	6.6155	6.8235	6.14975	6.353	7.2375	6.73675	8.225	8.2815	7.31625	9.0885	7.931	8.34225	8.6785	8.7735	7.47875	7.9375	
407.2771087_MZ	C24H40O5	Un	1.0	None	None	None	None	3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid	17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin 		None	None	None	5.124	4.71	4.857	2.537	3.99733	5.56	6.0975	5.80533	5.5285	4.1095	5.468	5.7825	2.0315	3.2915	3.51433	5.39225	5.27333	4.75525	
407.2777872_MZ	C24H40O5	Un	1.0	None	None	None	None	3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid	17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin 		None	None	None	4.04833	4.494	2.156	3.208	3.31	3.308	5.733	5.42033	1.90633	5.17575	3.661	3.088	4.239	4.76733	
407.2799155_MZ	C24H40O5	Un	1.0	None	None	None	None	3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid	17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin 		None	None	None	11.8395	11.436	10.848	11.0658	10.508	11.043	11.2887	11.5505	11.8717	11.6982	11.0545	12.2965	10.9345	12.366	11.8935	11.704	11.0548	12.4403	
407.2799798_MZ	C24H40O5	Un	1.0	None	None	None	None	3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid	17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin 		None	None	None	14.0297	12.8415	14.981	14.221	11.4478	15.738	13.0883	12.6265	13.9342	13.762	12.794	14.357	13.991	14.0002	13.6737	14.6552	13.872	12.5588	
407.2799806_MZ	C24H40O5	Un	1.0	None	None	None	None	3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid	17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin 		None	None	None	16.5125	15.9677	15.8425	16.0312	14.8933	16.931	15.0903	16.0955	15.7685	15.7045	15.828	16.6405	15.2767	15.798	16.2685	16.2202	15.3365	16.4485	
407.2802183_MZ	C24H40O5	Un	1.0	None	None	None	None	3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid	17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin 		None	None	None	3.102	4.718	4.885	1.57467	2.70033	4.8045	4.31767	2.401	3.905	3.55675	3.5575	1.926	4.64233	4.1085	
407.9997241_MZ	C24H40O5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid	17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin 		None	None	None	7.07	9.41	9.058	9.194	5.531	3.37733	6.412	10.134	1.108	7.712	7.336	7.07767	5.872	8.9215	0.555	
408.2836929_MZ	C19H39O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0)	2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0)  		None	None	None	5.378	5.48125	5.1375	3.911	4.499	4.586	5.67	5.493	5.95825	6.097	4.04633	6.2445	4.27767	5.80975	8.2935	5.13333	5.57033	6.884	
409.0950719_MZ	C19H39O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0)	2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0)  		None	None	None	3.7585	4.26433	4.8375	2.4015	3.92975	3.765	4.6895	4.01225	3.404	3.90125	4.201	4.839	4.70225	3.7915	4.3975	4.063	2.542	
409.1580328_MZ	C19H39O7P	Un	1.0	None	None	None	None	Putative assignment. LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0)	2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0)  		None	None	None	6.21925	5.71825	5.769	5.97525	5.339	6.402	5.22925	5.508	4.81175	5.31975	5.229	6.28425	4.69925	4.98325	5.6685	6.604	5.61075	5.2995	
409.1622343_MZ	C19H39O7P	Un	1.0	None	None	None	None	Putative assignment. LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0)	2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0)  		None	None	None	5.2775	6.729	4.9175	5.43025	6.87767	5.81	5.24175	6.17475	5.552	6.2705	6.05467	6.5215	7.8815	5.49625	5.83967	6.29425	6.1305	5.457	
409.1841048_MZ	C19H39O7P	Un	1.0	None	None	None	None	Putative assignment. LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0)	2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0)  		None	None	None	2.027	7.8225	3.1655	4.881	3.44	0.686	3.41175	3.0475	5.8775	3.642	0.137	3.829	3.28833	
409.1907990_MZ	C19H39O7P	Un	1.0	None	None	None	None	Putative assignment. LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0)	2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0)  		None	None	None	9.82725	7.6065	9.92425	8.21075	9.00025	8.129	11.4808	10.9395	10.019	8.9075	9.04275	8.691	8.71	9.1595	9.9805	9.87425	9.6365	10.354	
409.1911989_MZ	C19H39O7P	Un	1.0	None	None	None	None	Putative assignment. LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0)	2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0)  		None	None	None	5.6965	4.678	5.9665	3.856	6.326	5.219	7.45375	6.94675	5.49625	5.066	5.90625	4.56825	4.09275	6.1755	5.88225	5.48725	5.255	6.715	
409.1920238_MZ	C19H39O7P	Un	1.0	None	None	None	None	Putative assignment. LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0)	2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0)  		None	None	None	4.75	5.719	3.463	3.4905	5.37767	4.168	6.701	5.5925	5.303	3.18675	6.185	3.569	3.902	4.67075	5.27475	4.46	4.1605	5.7435	
409.2558658_MZ	C19H39O7P	Un	1.0	None	None	None	None	LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0)	2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0)  		None	None	None	1.76833	2.25	3.96625	0.333	4.207	0.465	6.662	3.61675	5.73875	3.3475	3.50733	1.13433	4.65767	2.23633	3.33975	6.439	5.57333	4.13125	
409.2560099_MZ	C19H39O7P	Un	1.0	None	None	None	None	LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0)	2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0)  		None	None	None	0.241	3.252	0.64	1.77167	4.18767	4.24125	6.4035	4.192	3.19033	2.64025	3.14267	1.18367	1.6575	1.95367	5.71633	2.707	3.809	
409.2560707_MZ	C19H39O7P	Un	1.0	None	None	None	None	LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0)	2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0)  		None	None	None	1.76233	2.629	0.898	0.551	3.22367	5.36075	6.85933	5.72725	4.09867	4.39733	3.945	3.312	3.611	3.66825	4.794	5.725	5.357	
409.2577695_MZ	C19H39O7P	Un	1.0	None	None	None	None	LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0)	2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0)  		None	None	None	2.33375	1.97	1.794	2.10867	3.40567	5.015	3.61725	5.42825	4.51075	2.67467	3.957	3.245	2.49825	3.62733	5.12775	4.06575	4.626	
409.2593645_MZ	C19H39O7P	Un	1.0	None	None	None	None	LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0)	2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0)  		None	None	None	3.525	0.086	1.56967	3.80967	3.5725	3.68467	3.50725	2.1835	1.48	3.32	2.8415	1.78067	2.9375	4.69067	1.676	2.533	
410.1652839_MZ	C19H25NO7S	Un	1.0	None	None	None	None	13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	6.515	7.671	6.26575	7.26	6.94425	6.747	4.83	6.66125	6.67075	5.98425	6.28575	6.4865	7.707	6.5055	4.84775	5.71167	6.15075	7.1055	
410.1668347_MZ	C19H25NO7S	Un	1.0	None	None	None	None	13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	5.6575	6.19967	4.14	4.594	6.70067	5.076	5.64425	5.5165	4.8665	4.99933	5.24125	6.611	6.156	5.4325	5.06525	4.77825	4.763	5.7945	
410.2459091_MZ	C19H25NO7S	Un	1.0	None	None	None	None	Putative assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	8.028	7.41625	7.86375	7.2165	7.5515	7.687	9.17875	8.133	9.02125	7.907	8.46775	7.8095	7.1715	7.81325	7.89	8.4245	7.90875	8.26325	
411.0975640_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	2.7575	4.085	3.53167	2.2725	5.693	1.553	3.07475	0.861333	1.8385	2.64225	4.738	3.83525	2.894	1.06233	4.6095	4.471	2.10925	
411.1551891_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	5.083	4.7825	4.492	4.8745	4.3225	5.547	4.1725	4.61575	3.65675	4.14975	4.3415	5.34325	3.782	3.86	4.477	5.32575	4.601	4.043	
411.1867681_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	8.564	2.313	0.405	7.567	2.9855	5.2405	3.76333	4.02	1.448	2.729	4.45967	2.926	5.3695	
411.2121666_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	2.718	3.87575	2.997	2.667	3.96233	3.5285	2.94033	3.477	3.987	1.632	4.309	4.30167	3.613	3.613	
411.2174123_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	10.3095	10.9455	10.4945	10.1475	10.785	10.218	11.1785	11.0293	11.332	10.0887	11.17	10.3492	10.233	11.088	10.9905	10.9827	11.0203	11.0565	
411.2307971_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	7.216	7.1245	7.034	6.90567	7.20833	7.444	8.32675	7.66	8.3705	6.264	7.26325	6.5615	6.2965	7.09425	6.2315	6.68975	7.56125	7.59025	
411.2357713_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	3.297	3.056	4.5245	2.655	4.27625	3.05733	3.98867	3.68	3.971	4.303	2.617	3.52233	5.72167	4.524	3.0695	5.51933	
411.2393020_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	2.557	4.687	3.195	3.968	2.186	5.589	3.742	3.829	3.1595	3.949	2.987	
411.2727444_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	7.16775	6.44425	6.1085	5.6955	6.76075	7.088	8.346	7.67625	8.69225	7.441	7.475	6.64425	5.73275	7.26425	6.459	7.446	7.752	7.30725	
411.7095835_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	4.27167	7.056	6.961	3.914	4.322	7.173	6.61	3.8795	5.84	
412.1937266_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	4.20475	5.506	4.9915	5.08875	5.1805	5.88	5.336	5.53	4.4455	4.83175	4.37475	4.38475	4.62475	4.38225	5.79125	5.299	4.93225	5.0985	
413.0621266_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	5.8525	5.44967	2.033	4.653	5.05933	5.515	2.369	1.28375	1.84	4.3445	3.67933	6.1275	5.219	1.493	2.8245	5.362	5.252	4.312	
413.1037152_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	5.1605	4.12125	5.75875	4.83725	4.55025	5.719	5.34775	5.623	4.39925	4.26625	5.3125	5.81	4.62875	4.7865	5.86325	5.713	5.5845	5.513	
413.1276877_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	4.54225	4.78567	4.854	5.497	5.718	5.914	5.815	6.3965	5.419	4.3405	4.5285	5.14367	6.38575	5.63725	4.678	4.05425	4.784	4.56425	
413.1396432_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	4.50667	3.6005	2.8705	5.18125	4.012	4.6555	3.337	3.394	2.8065	4.53233	2.286	3.9695	1.7245	4.344	4.45075	4.028	
413.1554381_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	3.697	1.837	2.3635	1.357	2.482	5.07367	2.5295	2.6875	4.7435	0.961	2.296	3.294	3.77	3.849	3.853	
413.1653366_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	4.74767	2.1075	7.23625	6.3255	8.775	4.612	8.12125	4.71975	5.21967	4.14	3.24433	2.595	8.17275	3.6905	5.0905	4.317	3.78975	3.69	
413.1694947_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	3.615	1.986	7.81975	5.36175	7.63025	7.44125	5.00425	5.83725	4.88267	4.749	2.422	6.747	4.6845	4.9835	4.03833	4.39867	4.91467	
413.1984228_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	2.532	0.623	4.38875	2.0405	2.80125	3.131	3.29425	2.2935	1.96533	2.7525	3.17967	0.016	3.18475	3.967	2.50167	3.588	2.69025	1.27133	
413.2006601_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	7.37875	2.071	11.3352	1.77933	4.30875	6.277	4.962	5.81	6.238	5.146	4.058	2.002	3.35275	3.67425	7.4715	7.03075	5.25933	4.24233	
413.2013159_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	3.32567	2.925	7.0995	1.604	3.364	4.095	4.71625	5.0725	4.434	4.6575	4.37	3.2095	3.102	3.41033	5.21233	3.281	3.50067	3.961	
413.2048267_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	3.4505	2.67467	6.707	3.248	3.53333	6.97567	5.6045	4.5535	6.6315	5.27275	4.89967	2.929	5.33525	6.89067	3.68075	3.989	5.422	
413.2084109_MZ	C19H25NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	Omega-COOH-13E-tetranor-LTE4                 		None	None	None	5.8575	4.243	7.55275	7.173	7.924	7.082	5.1345	5.79325	5.09767	6.19533	4.3	4.356	5.79167	3.7255	3.638	8.374	5.90775	
413.2272750_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	6.015	5.8145	6.546	6.50725	6.069	6.221	6.55825	6.1385	6.31775	6.075	6.4005	5.98375	5.88475	6.294	6.17225	6.45	6.1555	6.32775	
413.2327573_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	3.43675	4.4095	5.25825	4.0955	4.5415	4.963	4.3545	4.17475	4.10975	3.722	4.911	3.67	3.9325	4.30925	3.59825	4.59625	3.44975	4.10225	
413.2352824_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	5.44975	5.76025	5.57775	5.14	5.569	6.412	5.38375	5.04025	5.44375	5.216	5.37	5.02325	5.0465	5.464	5.0555	5.79	4.8795	4.95775	
413.2359601_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	6.81475	7.3415	7.201	6.8195	7.08125	7.392	7.55125	7.43775	7.37775	6.72825	7.52225	6.99975	6.4885	7.3085	7.142	7.11875	6.901	7.5485	
413.2516299_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	0.1795	0.682333	0.9545	0.6235	0.70675	0.59	2.514	0.522	1.2155	0.217667	2.657	0.592	1.2215	1.79125	4.74167	0.960333	0.51075	2.774	
413.2523769_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	1.195	2.786	2.54075	1.462	3.54667	4.8155	2.656	2.331	4.05233	6.409	3.3165	4.099	4.5355	5.06367	3.798	3.759	
413.2541472_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	3.1335	2.8225	1.816	3.503	2.829	3.822	3.497	3.654	6.209	3.167	5.01433	5.003	4.05625	3.58833	4.123	
413.2605498_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	11.285	11.3197	11.2775	11.41	11.1917	11.513	11.2952	10.9408	11.3368	11.1812	11.0995	11.0205	10.954	10.9975	11.0905	11.4948	11.4405	11.0977	
413.3039515_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	12.232	11.8545	11.0347	11.1788	11.453	12.424	11.8138	11.8217	13.3805	12.386	11.9535	11.9685	12.0662	11.4928	11.12	12.1005	12.3702	11.7425	
414.2930928_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	3.211	4.088	5.1745	5.098	4.28467	2.288	4.8495	4.33625	4.9275	4.54225	4.2245	3.07075	4.81667	5.093	4.787	4.654	5.935	4.30525	
415.0702883_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	5.157	2.789	4.254	3.227	3.065	4.847	5.642	1.14	4.744	2.759	0.817	5.8155	3.322	0.082	4.421	
415.0846061_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	5.7525	5.5815	0.431	1.214	5.67967	5.875	0.99	1.061	2.68033	3.2845	3.384	2.006	6.1755	1.2105	3.7655	4.18	1.9305	2.804	
415.1689011_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	6.412	4.281	6.502	5.93867	6.14225	5.127	7.73175	7.0155	6.2105	6.16533	7.03867	5.33267	6.4475	6.282	6.73	5.5935	5.14767	6.1345	
415.1753658_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	5.529	4.134	4.6395	4.26533	6.73975	2.303	4.645	5.7995	5.0495	4.8	3.722	6.4235	4.9635	5.16325	4.97375	5.92	4.77675	4.67125	
415.1756364_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	4.699	4.072	4.7715	4.533	6.627	6.309	5.14533	6.02475	5.839	3.76467	5.87067	5.741	5.96	4.45125	5.5925	6.25425	5.203	6.24867	
415.1809966_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	7.98275	6.1345	9.0465	7.8185	8.93525	7.1	8.5205	8.60575	7.932	6.88675	6.71575	8.10775	8.40525	5.95125	7.887	8.56825	7.1825	8.4155	
415.1810664_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	5.9875	4.9745	5.52575	3.3115	6.96275	3.648	5.58575	6.45275	5.30967	4.003	4.62567	4.53825	3.891	4.89267	4.673	4.271	5.361	5.98875	
415.1812300_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	6.03	4.70025	7.7375	6.571	9.95925	5.751	8.53775	7.544	7.96525	6.2835	5.526	5.641	8.793	5.10725	7.334	6.89325	6.93975	7.411	
415.1812700_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	4.95933	5.54567	5.72575	5.17767	7.55025	4.92	7.4345	6.37825	6.991	3.97175	5.79933	5.26775	6.556	5.37267	5.23825	6.181	6.344	5.95975	
415.1819322_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	2.2385	3.54633	7.27025	5.723	5.20825	4.23	5.93	5.93067	5.885	5.62825	5.5745	4.923	3.30775	3.96625	3.60375	5.012	6.08833	5.788	
415.2101513_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	3.14467	3.60575	8.56475	2.32467	4.8315	5.30525	5.18125	4.47075	4.28025	5.09533	4.617	3.3365	6.0565	5.12033	4.03167	5.022	5.22433	
415.2161019_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	4.922	5.20475	7.0275	4.52133	4.577	3.89233	3.024	3.512	3.50767	3.5835	5.06267	3.06267	
415.2211811_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	4.16375	3.728	5.798	4.59033	3.461	2.987	4.11175	4.2585	4.98567	6.31067	4.59167	1.6575	6.9695	5.1535	5.4985	6.238	6.753	3.914	
415.2404086_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	10.9082	10.836	10.587	10.43	10.9073	10.641	11.3245	11.034	11.5033	10.844	11.1845	10.9	10.4408	11.1085	11.1325	11.274	11.2332	11.4005	
415.2429643_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	9.5325	8.81625	8.56825	7.72525	8.85375	10.118	9.968	10.3918	10.308	9.741	9.49975	9.263	8.7775	8.71775	8.7795	10.1965	10.1582	10.1847	
415.2461336_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	12.8567	11.7655	11.6217	10.9365	12.0542	12.186	13.0165	12.0522	13.6272	12.902	12.0948	12.448	12.4	11.7812	12.4792	13.4865	12.5522	12.696	
416.0611349_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	4.756	5.0395	3.957	4.394	0.935667	2.36275	4.3075	4.771	4.38467	2.41933	4.5055	3.329	3.2995	4.5745	0.089	3.753	
416.0628578_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	2.224	3.89	0.7085	2.13067	3.723	0.011	2.3285	0.184	2.859	2.85933	3.184	3.4375	2.488	3.567	4.156	1.538	2.371	
416.2238720_MZ	C26H41O4	Un	1.0	None	None	None	None	Putative assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	7.12775	6.27875	6.55425	6.94375	5.68825	7.224	5.84675	5.82625	6.1785	6.626	6.19925	7.01733	6.253	5.846	6.38075	7.275	6.16725	5.59525	
416.3344871_MZ	C26H41O4	Un	1.0	None	None	None	None	11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	5.17567	4.2905	3.916	3.896	6.59833	0.844	5.15075	5.417	6.179	6.888	4.795	3.25067	5.1115	6.69867	4.36667	3.573	3.94625	5.846	
417.0681992_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	5.1465	1.4515	5.7785	5.365	0.389	2.18267	4.72167	0.612	0.299	2.778	2.122	1.966	1.168	3.6165	6.695	0.204	1.97233	
417.1783034_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	4.7925	4.768	5.79775	5.009	4.573	3.046	4.87825	4.87025	4.54633	4.91	6.08533	4.64267	5.83875	5.20367	6.172	4.634	2.9935	5.07675	
417.1981060_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	8.221	6.351	6.359	5.78	5.7305	6.1495	5.1055	3.313	3.8965	7.78	
417.2067053_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	5.855	5.1285	5.24025	3.95833	6.90433	5.909	8.76025	8.24475	6.92675	6.6785	6.6835	5.84325	4.68567	7.4375	5.307	7.3425	4.81125	7.111	
417.2277735_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	6.243	2.8245	4.6965	2.97825	3.829	5.974	4.34775	3.83133	3.33033	4.99675	3.085	4.321	3.556	4.149	3.252	4.49325	5.1525	
417.2290886_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	5.2235	3.158	1.6925	3.4095	5.53625	6.833	3.663	2.445	3.794	2.497	3.49733	5.25167	3.43675	2.76975	2.9605	5.83775	2.765	3.613	
417.2293377_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	4.0585	6.355	5.01525	3.8935	4.501	7.4165	4.539	5.1845	5.893	6.4935	4.2895	4.87633	5.79633	4.4935	3.86933	4.143	3.82	
417.2563087_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	9.20125	8.70475	8.354	8.174	8.85125	9.408	9.59	9.03325	9.9035	9.3275	9.336	9.23475	9.2615	8.655	9.42075	9.624	9.05625	9.4565	
417.2573797_MZ	C26H41O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate.  The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include &#945;-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-&#945;-tocopherol and synthetic 2R-&#945;-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the &#945;-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues.	11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol		None	None	None	8.86775	8.345	7.69025	7.409	7.92975	9.574	9.22225	9.63475	9.052	8.5515	8.62675	8.4395	6.77225	7.9465	7.86175	9.5175	9.569	9.51975	
417.3313375_MZ	C23H45NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. L-Palmitoylcarnitine is a long-chain acyl fatty acid derivative ester of carnitine which facilitates the transfer of long-chain fatty acids from cytoplasm into mitochondria during the oxidation of fatty acids. L-palmitoylcarnitine, due to its amphipatic character is, like detergents, a surface-active molecule and by changing the membrane fluidity and surface charge can change activity of several enzymes and transporters localized in the membrane. L-palmitoylcarnitine has been also reported to change the activity of certain proteins. On the contrary to carnitine, palmitoylcarnitine was shown to stimulate the activity of caspases 3, 7 and 8 and the level of this long-chain acylcarnitine increased during apoptosis. Palmitoylcarnitine was also reported to diminish completely binding of phorbol esters, the protein kinase C activators and to decrease the autophosphorylation of the enzyme. Apart from these isoform nonspecific phenomena, palmitoylcarnitine was also shown to be responsible for retardation in cytoplasm of protein kinase C isoforms &#946; and &#948; and, in the case of the latter one, to decrease its interaction with GAP-43. Some of the physico-chemical properties of palmitoylcarnitine may help to explain the need for coenzyme A-carnitine-coenzyme A acyl exchange during mitochondrial fatty acid import. The amphiphilic character of palmitoylcarnitine may also explain its proposed involvement in the pathogenesis of myocardial ischemia. L-Palmitoylcarnitine accumulates in ischemic myocardium and potentially contribute to myocardial damage through alterations in membrane molecular dynamics , one mechanism through which could play an important role in ischemic injury. Palmitoylcarnitine is characteristically elevated in carnitine palmitoyltransferase II deficiency, late-onset (OMIM 255110). (PMID 2540838, 15363641, 8706815).	(+)-palmitoylcarnitine; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoate; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoic acid; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoate; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoic acid; 3-Carboxy-N; N; N-trimethyl-2-[(1-oxohexadecyl)oxy]-1-Propanaminium; D-Palmitylcarnitine; Hexadecanoyl-L-carnitine; Hexadecenoyl carnitine; L(-)-Palmitylcarnitine; L-Carnitine palmitoyl ester; L-Palmitoyl-L-carnitine; Palmitoyl D-carnitine; Palmitoyl-(-)-carnitine; Palmitoyl-L-carnitine; Palmityl-L-carnitine		None	None	None	1.89825	4.32	6.238	2.664	4.839	8.157	3.98325	2.87325	3.941	1.826	3.323	1.94375	4.107	4.06825	2.561	6.12225	5.32725	5.549	
417.3325250_MZ	C23H45NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. L-Palmitoylcarnitine is a long-chain acyl fatty acid derivative ester of carnitine which facilitates the transfer of long-chain fatty acids from cytoplasm into mitochondria during the oxidation of fatty acids. L-palmitoylcarnitine, due to its amphipatic character is, like detergents, a surface-active molecule and by changing the membrane fluidity and surface charge can change activity of several enzymes and transporters localized in the membrane. L-palmitoylcarnitine has been also reported to change the activity of certain proteins. On the contrary to carnitine, palmitoylcarnitine was shown to stimulate the activity of caspases 3, 7 and 8 and the level of this long-chain acylcarnitine increased during apoptosis. Palmitoylcarnitine was also reported to diminish completely binding of phorbol esters, the protein kinase C activators and to decrease the autophosphorylation of the enzyme. Apart from these isoform nonspecific phenomena, palmitoylcarnitine was also shown to be responsible for retardation in cytoplasm of protein kinase C isoforms &#946; and &#948; and, in the case of the latter one, to decrease its interaction with GAP-43. Some of the physico-chemical properties of palmitoylcarnitine may help to explain the need for coenzyme A-carnitine-coenzyme A acyl exchange during mitochondrial fatty acid import. The amphiphilic character of palmitoylcarnitine may also explain its proposed involvement in the pathogenesis of myocardial ischemia. L-Palmitoylcarnitine accumulates in ischemic myocardium and potentially contribute to myocardial damage through alterations in membrane molecular dynamics , one mechanism through which could play an important role in ischemic injury. Palmitoylcarnitine is characteristically elevated in carnitine palmitoyltransferase II deficiency, late-onset (OMIM 255110). (PMID 2540838, 15363641, 8706815).	(+)-palmitoylcarnitine; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoate; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoic acid; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoate; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoic acid; 3-Carboxy-N; N; N-trimethyl-2-[(1-oxohexadecyl)oxy]-1-Propanaminium; D-Palmitylcarnitine; Hexadecanoyl-L-carnitine; Hexadecenoyl carnitine; L(-)-Palmitylcarnitine; L-Carnitine palmitoyl ester; L-Palmitoyl-L-carnitine; Palmitoyl D-carnitine; Palmitoyl-(-)-carnitine; Palmitoyl-L-carnitine; Palmityl-L-carnitine		None	None	None	4.72	7.53625	7.20025	4.77575	9.069	6.149	4.36875	5.92525	6.40675	6.4395	6.6875	5.98575	5.42575	7.50575	6.283	7.47775	9.10075	6.9885	
418.2137120_MZ	C23H45NO4	Un	1.0	None	None	None	None	Putative assignment. L-Palmitoylcarnitine is a long-chain acyl fatty acid derivative ester of carnitine which facilitates the transfer of long-chain fatty acids from cytoplasm into mitochondria during the oxidation of fatty acids. L-palmitoylcarnitine, due to its amphipatic character is, like detergents, a surface-active molecule and by changing the membrane fluidity and surface charge can change activity of several enzymes and transporters localized in the membrane. L-palmitoylcarnitine has been also reported to change the activity of certain proteins. On the contrary to carnitine, palmitoylcarnitine was shown to stimulate the activity of caspases 3, 7 and 8 and the level of this long-chain acylcarnitine increased during apoptosis. Palmitoylcarnitine was also reported to diminish completely binding of phorbol esters, the protein kinase C activators and to decrease the autophosphorylation of the enzyme. Apart from these isoform nonspecific phenomena, palmitoylcarnitine was also shown to be responsible for retardation in cytoplasm of protein kinase C isoforms &#946; and &#948; and, in the case of the latter one, to decrease its interaction with GAP-43. Some of the physico-chemical properties of palmitoylcarnitine may help to explain the need for coenzyme A-carnitine-coenzyme A acyl exchange during mitochondrial fatty acid import. The amphiphilic character of palmitoylcarnitine may also explain its proposed involvement in the pathogenesis of myocardial ischemia. L-Palmitoylcarnitine accumulates in ischemic myocardium and potentially contribute to myocardial damage through alterations in membrane molecular dynamics , one mechanism through which could play an important role in ischemic injury. Palmitoylcarnitine is characteristically elevated in carnitine palmitoyltransferase II deficiency, late-onset (OMIM 255110). (PMID 2540838, 15363641, 8706815).	(+)-palmitoylcarnitine; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoate; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoic acid; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoate; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoic acid; 3-Carboxy-N; N; N-trimethyl-2-[(1-oxohexadecyl)oxy]-1-Propanaminium; D-Palmitylcarnitine; Hexadecanoyl-L-carnitine; Hexadecenoyl carnitine; L(-)-Palmitylcarnitine; L-Carnitine palmitoyl ester; L-Palmitoyl-L-carnitine; Palmitoyl D-carnitine; Palmitoyl-(-)-carnitine; Palmitoyl-L-carnitine; Palmityl-L-carnitine		None	None	None	4.092	4.86	2.138	4.33	4.43267	4.951	3.689	2.14	3.226	4.70267	3.9	2.985	3.24	2.456	3.20767	
418.2137210_MZ	C23H45NO4	Un	1.0	None	None	None	None	Putative assignment. L-Palmitoylcarnitine is a long-chain acyl fatty acid derivative ester of carnitine which facilitates the transfer of long-chain fatty acids from cytoplasm into mitochondria during the oxidation of fatty acids. L-palmitoylcarnitine, due to its amphipatic character is, like detergents, a surface-active molecule and by changing the membrane fluidity and surface charge can change activity of several enzymes and transporters localized in the membrane. L-palmitoylcarnitine has been also reported to change the activity of certain proteins. On the contrary to carnitine, palmitoylcarnitine was shown to stimulate the activity of caspases 3, 7 and 8 and the level of this long-chain acylcarnitine increased during apoptosis. Palmitoylcarnitine was also reported to diminish completely binding of phorbol esters, the protein kinase C activators and to decrease the autophosphorylation of the enzyme. Apart from these isoform nonspecific phenomena, palmitoylcarnitine was also shown to be responsible for retardation in cytoplasm of protein kinase C isoforms &#946; and &#948; and, in the case of the latter one, to decrease its interaction with GAP-43. Some of the physico-chemical properties of palmitoylcarnitine may help to explain the need for coenzyme A-carnitine-coenzyme A acyl exchange during mitochondrial fatty acid import. The amphiphilic character of palmitoylcarnitine may also explain its proposed involvement in the pathogenesis of myocardial ischemia. L-Palmitoylcarnitine accumulates in ischemic myocardium and potentially contribute to myocardial damage through alterations in membrane molecular dynamics , one mechanism through which could play an important role in ischemic injury. Palmitoylcarnitine is characteristically elevated in carnitine palmitoyltransferase II deficiency, late-onset (OMIM 255110). (PMID 2540838, 15363641, 8706815).	(+)-palmitoylcarnitine; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoate; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoic acid; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoate; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoic acid; 3-Carboxy-N; N; N-trimethyl-2-[(1-oxohexadecyl)oxy]-1-Propanaminium; D-Palmitylcarnitine; Hexadecanoyl-L-carnitine; Hexadecenoyl carnitine; L(-)-Palmitylcarnitine; L-Carnitine palmitoyl ester; L-Palmitoyl-L-carnitine; Palmitoyl D-carnitine; Palmitoyl-(-)-carnitine; Palmitoyl-L-carnitine; Palmityl-L-carnitine		None	None	None	7.526	8.3005	7.2855	7.91125	8.156	6.015	8.44025	8.4265	8.8105	7.64675	8.65025	6.93625	8.68325	9.012	7.9765	7.72075	8.29875	8.6845	
418.7168168_MZ	C23H45NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. L-Palmitoylcarnitine is a long-chain acyl fatty acid derivative ester of carnitine which facilitates the transfer of long-chain fatty acids from cytoplasm into mitochondria during the oxidation of fatty acids. L-palmitoylcarnitine, due to its amphipatic character is, like detergents, a surface-active molecule and by changing the membrane fluidity and surface charge can change activity of several enzymes and transporters localized in the membrane. L-palmitoylcarnitine has been also reported to change the activity of certain proteins. On the contrary to carnitine, palmitoylcarnitine was shown to stimulate the activity of caspases 3, 7 and 8 and the level of this long-chain acylcarnitine increased during apoptosis. Palmitoylcarnitine was also reported to diminish completely binding of phorbol esters, the protein kinase C activators and to decrease the autophosphorylation of the enzyme. Apart from these isoform nonspecific phenomena, palmitoylcarnitine was also shown to be responsible for retardation in cytoplasm of protein kinase C isoforms &#946; and &#948; and, in the case of the latter one, to decrease its interaction with GAP-43. Some of the physico-chemical properties of palmitoylcarnitine may help to explain the need for coenzyme A-carnitine-coenzyme A acyl exchange during mitochondrial fatty acid import. The amphiphilic character of palmitoylcarnitine may also explain its proposed involvement in the pathogenesis of myocardial ischemia. L-Palmitoylcarnitine accumulates in ischemic myocardium and potentially contribute to myocardial damage through alterations in membrane molecular dynamics , one mechanism through which could play an important role in ischemic injury. Palmitoylcarnitine is characteristically elevated in carnitine palmitoyltransferase II deficiency, late-onset (OMIM 255110). (PMID 2540838, 15363641, 8706815).	(+)-palmitoylcarnitine; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoate; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoic acid; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoate; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoic acid; 3-Carboxy-N; N; N-trimethyl-2-[(1-oxohexadecyl)oxy]-1-Propanaminium; D-Palmitylcarnitine; Hexadecanoyl-L-carnitine; Hexadecenoyl carnitine; L(-)-Palmitylcarnitine; L-Carnitine palmitoyl ester; L-Palmitoyl-L-carnitine; Palmitoyl D-carnitine; Palmitoyl-(-)-carnitine; Palmitoyl-L-carnitine; Palmityl-L-carnitine		None	None	None	5.291	5.183	5.28233	3.531	5.166	3.6215	2.466	5.9655	
419.2123180_MZ	C27H48O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	(25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol              		None	None	None	5.07533	4.484	4.98833	3.82733	4.1935	4.303	4.99925	4.931	5.69125	5.256	4.51	5.8795	4.69267	5.3575	5.1245	4.22325	4.57633	4.625	
419.2173786_MZ	C27H48O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	(25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol              		None	None	None	6.9705	8.11275	8.266	6.96225	8.3425	6.392	8.2055	7.9575	8.39675	6.7045	8.4105	7.924	7.1065	8.54825	7.42775	8.85	7.75525	8.22175	
419.2243465_MZ	C27H48O3	Un	1.0	None	None	None	None	Putative assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	(25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol              		None	None	None	6.67	5.47325	7.0695	5.95775	6.76275	6.171	8.5555	7.85275	8.31325	6.60867	7.7875	6.919	6.211	7.60775	7.217	7.73225	7.5635	7.95625	
419.2337939_MZ	C27H48O3	Un	1.0	None	None	None	None	Putative assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	(25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol              		None	None	None	7.85675	7.06375	7.48475	7.18775	7.777	7.889	9.1355	8.39325	8.508	7.7015	8.2575	8.061	7.7415	8.13225	7.803	8.49425	7.752	8.433	
419.2437496_MZ	C27H48O3	Un	1.0	None	None	None	None	Putative assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	(25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol              		None	None	None	1.852	4.901	2.297	5.3755	4.30825	5.3235	3.569	3.6885	3.9275	5.207	3.20567	5.63225	5.57167	6.57575	3.40133	5.04967	
419.2491751_MZ	C27H48O3	Un	1.0	None	None	None	None	Putative assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	(25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol              		None	None	None	8.7885	8.4105	8.58825	8.77175	8.7095	9.454	7.41925	7.5125	7.704	8.17525	7.708	8.48575	7.9595	7.79475	7.87175	9.18725	8.276	7.15925	
419.2790426_MZ	C27H48O3	Un	1.0	None	None	None	None	Putative assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	(25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol              		None	None	None	4.056	4.502	2.484	3.1635	2.9745	3.45833	3.035	3.773	4.338	4.82	3.3065	5.6865	3.9	4.501	
420.1502868_MZ	C27H48O3_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane	(25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol              		None	None	None	6.22067	8.75933	8.73875	9.5175	7.46425	8.936	5.60933	7.1915	6.2665	8.422	7.67	5.77025	9.3045	6.9875	6.171	8.29	9.41725	6.92667	
420.3213645_MZ	C25H38O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0)	(5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid  		None	None	None	6.1035	4.451	3.28	5.2515	2.5675	4.165	4.98	4.4585	6.549	4.6755	3.66567	5.478	4.7575	3.662	4.373	3.901	
421.0738425_MZ	C25H38O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0)	(5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid  		None	None	None	6.0135	2.8035	8.1265	7.41567	4.4675	0.395	7.603	4.61675	2.5915	6.413	4.36467	2.20133	2.83867	4.234	5.26967	2.063	3.893	5.3625	
421.2200281_MZ	C25H38O4	Un	1.0	None	None	None	None	Putative assignment. 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0)	(5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid  		None	None	None	5.86133	6.4455	7.03175	5.04067	6.269	4.901	6.328	6.3705	6.24975	5.94	6.842	5.724	5.91933	6.467	6.07425	5.96825	6.05325	6.5415	
421.2398949_MZ	C25H38O4	Un	1.0	None	None	None	None	7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0)	(5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid  		None	None	None	7.672	8.121	7.376	7.52075	8.279	8.32	9.153	8.67525	9.03775	7.76225	9.02725	8.55675	7.6275	9.01675	8.52475	8.3275	8.1415	9.3325	
421.2575493_MZ	C25H38O4	Un	1.0	None	None	None	None	7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0)	(5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid  		None	None	None	8.48875	9.114	9.542	8.67125	9.64175	8.604	9.4635	8.9125	9.85175	9.18125	8.9275	9.229	9.68175	9.1495	8.9365	9.641	8.8635	9.5975	
421.2578068_MZ	C25H38O4	Un	1.0	None	None	None	None	7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0)	(5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid  		None	None	None	6.25125	7.4945	5.3455	6.21575	6.305	6.121	6.35675	6.2285	7.57125	6.73675	7.57425	7.834	7.08175	7.78775	6.94975	7.81	7.18375	8.03625	
421.2590919_MZ	C25H38O4	Un	1.0	None	None	None	None	7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0)	(5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid  		None	None	None	9.90725	8.1695	7.4785	5.84367	7.021	7.758	8.8995	8.5765	10.2812	10.1215	8.40275	8.934	7.97625	7.71175	8.00375	9.375	8.5715	10.0905	
421.2594390_MZ	C25H38O4	Un	1.0	None	None	None	None	7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0)	(5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid  		None	None	None	9.142	9.59625	7.35475	7.837	10.1423	9.385	9.038	9.383	10.369	8.745	8.12425	9.8315	9.29375	8.9075	9.952	9.71275	9.07175	10.2978	
421.2594733_MZ	C25H38O4	Un	1.0	None	None	None	None	7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0)	(5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid  		None	None	None	7.145	7.283	6.17875	5.48275	7.75325	7.486	7.6725	8.4255	7.3895	6.88775	7.39925	8.72875	6.29775	8.905	9.11825	9.6145	6.7465	8.14625	
421.2594873_MZ	C25H38O4	Un	1.0	None	None	None	None	7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0)	(5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid  		None	None	None	6.55375	6.7	4.53875	4.992	5.99325	4.959	7.332	7.02925	8.32725	7.3665	6.99175	7.93675	7.30925	7.775	7.64925	7.847	6.6095	8.0935	
421.2964286_MZ	C25H38O4	Un	1.0	None	None	None	None	7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0)	(5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid  		None	None	None	5.526	6.189	6.6495	5.99	5.0795	5.941	5.6555	5.656	6.6155	6.4595	5.2955	5.43375	6.187	6.1445	6.2055	5.966	6.212	6.66625	
421.2968882_MZ	C25H38O4	Un	1.0	None	None	None	None	7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0)	(5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid  		None	None	None	6.8455	6.34875	3.2645	4.92367	4.5525	3.802	4.2	4.11975	3.71575	3.69375	4.9575	4.6775	3.685	3.3645	4.696	3.5525	4.25633	5.733	
421.7046138_MZ	C25H38O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0)	(5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid  		None	None	None	6.0675	5.344	5.995	8.2765	5.527	5.578	4.372	4.9895	7.922	4.86833	9.069	6.9395	7.2565	5.1485	7.9055	
422.2052774_MZ	C25H38O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0)	(5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid  		None	None	None	4.775	4.5485	4.08667	4.7465	4.21933	4.73925	4.0815	4.32567	5.32625	5.0985	3.79133	6.339	5.1165	5.00775	3.1635	4.82967	5.56825	
422.2076855_MZ	C25H38O4_circa	Un	1.0	None	None	None	None	Provisional assignment. 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0)	(5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid  		None	None	None	0.3095	3.162	3.94733	5.054	2.389	2.438	2.37267	1.20533	4.8955	2.02367	3.151	4.47733	1.26933	3.6705	4.38167	4.943	2.12833	
423.0924509_MZ	C24H40O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid	1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate               		None	None	None	6.55467	7.41275	4.85875	6.40375	7.96075	2.631	4.43175	4.439	5.5855	6.354	4.27625	7.48975	6.702	6.7595	4.29325	8.33075	7.75175	4.91875	
423.0930508_MZ	C24H40O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid	1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate               		None	None	None	5.8015	6.79325	4.77825	5.296	7.48525	5.932	4.679	4.683	5.955	6.74925	4.0805	7.40525	6.14675	6.97625	2.964	8.43075	7.2315	4.782	
423.1696204_MZ	C24H40O6	Un	1.0	None	None	None	None	Putative assignment. 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid	1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate               		None	None	None	5.838	4.6325	2.306	4.805	4.086	6.8855	3.93933	5.3185	4.404	4.68867	5.107	2.638	5.917	6.101	3.204	4.42	5.8645	
423.1711661_MZ	C24H40O6	Un	1.0	None	None	None	None	Putative assignment. 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid	1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate               		None	None	None	4.339	4.49625	4.3945	3.0575	5.459	4.491	7.136	7.34	6.60875	5.78375	6.05433	2.94675	3.76125	5.527	6.01275	5.98075	6.51367	6.29933	
423.2055800_MZ	C24H40O6	Un	1.0	None	None	None	None	Putative assignment. 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid	1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate               		None	None	None	5.49467	3.446	4.21375	3.47867	3.4435	6.9965	5.62775	6.37075	4.14125	4.4285	3.386	3.6305	6.259	5.31375	4.251	3.89533	5.84925	
423.2079299_MZ	C24H40O6	Un	1.0	None	None	None	None	Putative assignment. 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid	1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate               		None	None	None	4.0895	2.0905	4.30475	3.02675	2.9985	3.626	6.11525	4.54275	3.9285	4.06567	4.117	2.44375	1.93925	4.58675	4.43725	3.78875	3.62225	5.65475	
423.2318144_MZ	C24H40O6	Un	1.0	None	None	None	None	Putative assignment. 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid	1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate               		None	None	None	2.073	4.472	2.4875	3.838	4.4565	4.43725	3.133	3.8245	4.1005	4.034	3.2335	5.082	2.53067	3.81175	3.009	5.011	3.786	
423.2403047_MZ	C24H40O6	Un	1.0	None	None	None	None	1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid	1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate               		None	None	None	8.157	9.06333	4.79525	6.48533	8.46075	3.565	8.76775	7.6325	7.69	7.314	7.72125	8.102	7.885	8.182	7.9005	5.34025	7.923	8.2245	
423.2421916_MZ	C24H40O6	Un	1.0	None	None	None	None	1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid	1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate               		None	None	None	5.32925	6.25925	5.92925	4.77933	7.98125	6.922	6.59475	5.93825	6.41375	5.8275	6.224	6.107	5.51825	6.49175	6.147	6.256	6.9095	6.85825	
423.2441879_MZ	C24H40O6	Un	1.0	None	None	None	None	1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid	1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate               		None	None	None	5.5505	4.92	4.47925	4.50875	5.4205	4.646	6.39125	5.5065	6.3925	5.66525	5.8765	5.30325	5.829	5.7615	5.67425	5.1435	4.66325	6.10425	
423.2571856_MZ	C24H40O6	Un	1.0	None	None	None	None	1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid	1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate               		None	None	None	9.83575	9.31575	8.7595	9.3085	9.34925	8.736	10.5	9.599	10.2245	9.828	9.75325	9.898	9.79875	9.8145	9.712	9.4235	9.1695	10.142	
423.2582006_MZ	C24H40O6	Un	1.0	None	None	None	None	1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid	1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate               		None	None	None	9.01825	8.06375	7.66225	8.31125	8.4245	8.59	9.6945	8.607	9.3125	8.714	9.0315	9.22775	8.813	8.9485	8.94125	8.5275	8.15425	9.23675	
423.2680859_MZ	C24H40O6	Un	1.0	None	None	None	None	1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid	1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate               		None	None	None	8.7915	8.7485	8.24475	8.3195	8.79225	8.424	9.766	9.18875	9.94975	9.36075	9.304	9.3745	9.4185	9.52475	9.1735	8.81	8.75925	9.55525	
423.2740225_MZ	C24H40O6	Un	1.0	None	None	None	None	1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid	1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate               		None	None	None	10.593	10.5767	9.3505	9.77775	10.1255	9.942	11.2098	10.2552	11.654	11.0375	10.6605	11.6327	10.5765	11.5632	11.097	11.2758	10.3958	11.5848	
423.2744597_MZ	C24H40O6	Un	1.0	None	None	None	None	1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid	1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate               		None	None	None	11.8702	10.9335	11.8035	10.1155	9.79625	11.337	11.9788	11.217	12.7153	12.6657	11.0365	11.237	11.9235	10.468	11.0247	11.7355	11.4192	11.954	
423.2750244_MZ	C24H40O6	Un	1.0	None	None	None	None	1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid	1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate               		None	None	None	9.21325	9.83925	7.67825	9.48225	8.8725	10.13	9.43525	9.7625	10.948	10.0907	10.1365	10.2063	9.1935	9.8185	9.23025	10.7107	9.271	9.8915	
423.2752118_MZ	C24H40O6	Un	1.0	None	None	None	None	1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid	1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate               		None	None	None	8.35225	8.09375	3.94375	5.87325	7.81875	9.637	5.96375	9.8525	9.5055	7.384	8.48225	7.96125	7.9695	6.49375	7.09725	8.2705	7.85325	8.84475	
423.3091621_MZ	C24H40O6	Un	1.0	None	None	None	None	1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid	1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate               		None	None	None	5.5335	5.987	3.15	2.299	4.233	3.648	3.2795	3.794	3.518	5.304	6.606	4.262	2.864	3.5875	4.134	4.07433	3.80667	
424.2414282_MZ	C16H27NO12	Un	1.0	None	None	None	None	Putative assignment. Hyaluronic acid (HA), is the most abundant glycosaminoglycan (GAG) in mammalian tissue. It is present in high concentrations in connective tissue, such as skin, vitreous humor, cartilage, and umbilical cord, but the largest single reservoir is the synovial fluid (SF) of the diarthrodial joints, where concentrations of 0.5-4 mg/mL are achieved. Hyaluronic acid, is the major hydrodynamic nonprotein component of joint SF. Its unique viscoelastic properties confer remarkable shock absorbing and lubricating abilities to SF, while its enormous macromolecular size and hydrophilicity serve to retain fluid in the joint cavity during articulation. HA restricts the entry of large plasma proteins and cells into SF but facilitates solute exchange between the synovial capillaries and cartilage and other joint tissues. In addition, HA can form a pericellular coat around cells, interact with proinflammatory mediators, and bind to cell receptors, such as cluster determinant (CD)44 and receptor for hyaluronate-mediated motility (RHAMM), where it modulates cell proliferation, migration, and gene expression. All these physicochemical and biologic properties of HA have been shown to be molecular weight (MW) dependent. The diverse physicochemical properties of HA arise from its unique macromolecular structure. The HA is an exceptionally long (3-30 &#956;m) and unbranched nonsulfated GAG composed of repeating disaccharide units of N-acetylglucosamine, and glucuronic acid glycosidically linked through their respective 1-4 ring positions. Hydroxyl group oxygens at the glucuronyl-1 and glucosamine 3-positions are used for further polymerization of the HA disaccharide units to form chains that, when released from the cell plasma membrane, are of variable length and thus polydispersity. Despite the simplicity of the HA primary structure, this linear polyelectrolyte adopts complex conformations in solution, which engender it with diverse biologic properties. Within the joint cavity, HA molecules are predominately synthesized by the type B synovial cells. (PMID 12219318).	Hyaluronic acid                 		None	None	None	5.241	5.647	3.722	4.642	4.01367	3.34	6.197	4.61625	5.17533	5.9075	5.54067	2.244	3.68	5.19533	7.1035	4.021	3.8635	5.21	
424.2783339_MZ	C25H47NO4	Un	1.0	None	None	None	None	Putative assignment. Oleoylcarnitine or Vaccenyl carnitine or Elaidic carnitine or 11Z-Octadecenylcarnitine	(Z)-(+-)-3-carboxy-N; N; N-trimethyl-2-((1-oxo-9-octadecenyl)oxy)-1-Propanaminium; Acylcarnitine C18:1; Oleoyl-L-carnitine; Oleoylcarnitine		None	None	None	3.907	3.72325	4.419	3.0745	3.2625	4.784	4.0465	4.14533	4.933	4.12475	3.9005	5.443	4.0825	4.44625	3.44567	5.09633	5.044	4.89	
425.1023137_MZ	C25H47NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleoylcarnitine or Vaccenyl carnitine or Elaidic carnitine or 11Z-Octadecenylcarnitine	(Z)-(+-)-3-carboxy-N; N; N-trimethyl-2-((1-oxo-9-octadecenyl)oxy)-1-Propanaminium; Acylcarnitine C18:1; Oleoyl-L-carnitine; Oleoylcarnitine		None	None	None	4.3055	4.255	4.224	4.5915	3.5755	4.754	5.562	5.5785	5.217	4.8555	5.535	5.752	4.32	5.9815	4.561	4.666	5.162	5.718	
425.1460522_MZ	C25H47NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleoylcarnitine or Vaccenyl carnitine or Elaidic carnitine or 11Z-Octadecenylcarnitine	(Z)-(+-)-3-carboxy-N; N; N-trimethyl-2-((1-oxo-9-octadecenyl)oxy)-1-Propanaminium; Acylcarnitine C18:1; Oleoyl-L-carnitine; Oleoylcarnitine		None	None	None	5.123	4.0245	3.519	3.38033	1.3925	3.63	4.097	3.328	5.32	3.695	6.636	1.89567	4.8545	5.233	
425.1793808_MZ	C25H47NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. Oleoylcarnitine or Vaccenyl carnitine or Elaidic carnitine or 11Z-Octadecenylcarnitine	(Z)-(+-)-3-carboxy-N; N; N-trimethyl-2-((1-oxo-9-octadecenyl)oxy)-1-Propanaminium; Acylcarnitine C18:1; Oleoyl-L-carnitine; Oleoylcarnitine		None	None	None	4.827	3.24867	4.13467	5.091	4.12675	3.526	7.406	6.28367	5.44025	5.12867	5.76667	2.8625	6.831	7.018	3.721	4.937	3.76033	
425.1909118_MZ	C10H15N5O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP	Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP 		None	None	None	3.56067	4.338	2.69967	0.49	6.3585	4.053	5.19233	7.697	3.5205	5.859	6.2625	1.606	5.804	5.2145	2.426	
425.2361901_MZ	C10H15N5O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP	Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP 		None	None	None	5.838	7.757	3.77267	7.064	5.76167	5.062	5.893	4.463	5.516	6.222	5.222	4.73567	8.007	5.41867	5.9465	5.5005	7.117	4.547	
425.2425105_MZ	C10H15N5O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP	Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP 		None	None	None	8.48525	8.76775	8.17825	7.47175	9.4645	7.29	9.247	9.2805	8.67075	8.027	9.03825	9.0055	8.698	9.2955	8.86825	8.53025	8.63275	9.08725	
425.2537116_MZ	C10H15N5O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP	Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP 		None	None	None	9.3275	8.12775	8.67075	9.07575	9.1895	8.749	9.88975	9.05125	9.46225	8.86375	9.68425	9.4615	9.1405	9.2965	9.35375	9.61325	8.86875	9.4615	
426.1882089_MZ	C10H15N5O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP	Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP 		None	None	None	2.82	4.058	2.064	1.4055	3.573	2.99233	4.7295	1.96975	3.6145	3.282	3.127	4.37	2.006	3.909	2.86967	2.5995	
426.2480642_MZ	C10H15N5O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP	Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP 		None	None	None	4.9695	6.068	4.80733	4.41133	6.10133	5.24975	5.31725	5.50267	7.304	6.05233	5.208	5.807	6.05733	6.536	4.187	5.6095	5.68675	
426.2617999_MZ	C10H15N5O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP	Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP 		None	None	None	2.727	4.89	0.03	0.255	5.545	3.79833	3.08	2.596	0.7895	4.884	1.303	3.28467	1.219	2.522	3.71467	
427.0825115_MZ	C10H15N5O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP	Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP 		None	None	None	4.226	4.69075	4.06467	4.51825	4.819	4.255	4.531	5.384	5.129	3.90875	2.9085	5.9285	3.996	4.96125	4.096	6.041	5.80225	4.89967	
427.1608882_MZ	C10H15N5O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP	Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP 		None	None	None	4.0365	5.931	2.035	3.332	3.685	3.693	3.192	3.666	2.89433	3.938	3.899	3.732	1.5105	2.298	4.974	4.067	
427.1737353_MZ	C10H15N5O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP	Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP 		None	None	None	3.6045	6.2465	4.676	3.529	5.737	6.384	4.247	5.17775	3.5985	4.705	3.196	6.9075	5.813	3.37633	3.242	6.2105	6.3415	3.712	
427.1814473_MZ	C10H15N5O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP	Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP 		None	None	None	5.905	4.99625	10.4235	5.9845	3.7705	3.955	8.435	6.16525	7.0355	6.636	4.8985	4.493	6.50325	4.569	7.19275	6.788	7.43675	6.684	
427.1822765_MZ	C10H15N5O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP	Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP 		None	None	None	3.007	5.046	2.42133	4.34625	6.21025	2.331	5.13825	4.67325	4.7485	3.481	3.5455	3.80375	5.016	5.37733	4.352	
427.1826866_MZ	C10H15N5O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP	Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP 		None	None	None	3.97675	2.338	4.039	5.528	3.52075	3.637	4.8715	2.59733	2.72367	4.021	4.4345	4.7	4.0585	3.944	
427.2031920_MZ	C10H15N5O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP	Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP 		None	None	None	4.343	4.422	5.48933	3.2815	5.176	5.953	3.73133	3.7385	4.26	5.52567	3.509	5.133	5.75433	3.678	3.7785	2.858	6.7665	3.6285	
427.2089242_MZ	C10H15N5O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP	Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP 		None	None	None	3.6	3.8315	3.16833	3.163	2.99967	5.7975	4.138	4.571	4.66233	4.11667	4.388	6.7075	3.724	3.34	3.42933	5.221	3.7475	
427.2611990_MZ	C10H15N5O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP	Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP 		None	None	None	2.304	1.926	4.356	3.228	3.15433	2.89867	2.943	3.727	4.896	3.26667	2.1895	1.512	3.014	
427.2622665_MZ	C10H15N5O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP	Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP 		None	None	None	9.38475	8.8675	8.26475	7.8915	7.46375	7.554	7.885	7.876	8.71	8.67875	7.835	8.25275	7.153	8.5505	7.8615	8.2745	8.3465	8.97675	
427.2622834_MZ	C10H15N5O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP	Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP 		None	None	None	11.8628	11.4462	11.562	11.69	11.7148	11.947	12.525	11.4622	12.0498	11.7055	11.6455	11.922	11.8715	11.7413	11.7568	12.0485	11.82	11.6305	
427.2624091_MZ	C10H15N5O10P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP	Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP 		None	None	None	4.133	3.21767	3.639	3.4205	2.29225	3.1115	4.59967	2.178	2.9315	2.399	4.91233	4.0785	4.9895	5.27125	
428.1471618_MZ	C23H27FN4O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States.	Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron              		None	None	None	5.4665	5.51167	6.62067	4.203	5.60125	7.217	3.56967	5.35025	4.02375	5.765	3.86267	7.0855	7.3895	4.81367	4.54367	5.37375	5.5795	4.841	
428.2104231_MZ	C23H27FN4O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States.	Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron              		None	None	None	4.6515	5.8485	4.5925	4.735	4.051	2.803	3.837	2.8045	2.2595	3.37667	5.15767	6.40167	2.236	4.5815	6.8235	6.051	1.587	
429.1136210_MZ	C23H27FN4O2	Un	1.0	None	None	None	None	Putative assignment. Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States.	Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron              		None	None	None	5.25875	5.82525	3.937	5.0755	6.49825	4.999	5.61025	4.956	5.86025	6.04925	4.47775	6.5515	5.597	6.23	3.60975	7.03625	6.76767	4.77275	
429.1148309_MZ	C23H27FN4O2	Un	1.0	None	None	None	None	Putative assignment. Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States.	Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron              		None	None	None	4.61075	6.67675	4.87875	6.012	7.36	4.853	5.65725	4.969	6.21075	5.8375	5.1725	6.7065	5.789	6.46	4.777	7.2215	6.6275	5.7065	
429.1547779_MZ	C23H27FN4O2	Un	1.0	None	None	None	None	Putative assignment. Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States.	Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron              		None	None	None	6.305	4.12625	7.83075	5.971	2.964	5.929	6.56475	7.06075	4.893	5.19833	6.21	6.07325	4.51575	5.533	6.67725	5.8575	7.142	5.127	
429.1589424_MZ	C23H27FN4O2	Un	1.0	None	None	None	None	Putative assignment. Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States.	Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron              		None	None	None	5.6605	5.74633	6.58875	3.82533	5.75925	6.098	5.90925	6.065	6.4875	5.50175	5.63325	4.221	6.32975	5.315	5.4925	5.82175	6.2045	4.31075	
429.1776484_MZ	C23H27FN4O2	Un	1.0	None	None	None	None	Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States.	Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron              		None	None	None	3.2055	2.822	2.86567	2.55733	3.25825	4.994	4.294	4.49975	4.465	3.17633	5.03167	3.353	2.665	4.30025	4.3885	4.32925	3.85833	4.12925	
429.1933462_MZ	C23H27FN4O2	Un	1.0	None	None	None	None	Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States.	Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron              		None	None	None	5.51225	3.902	10.3177	4.66725	7.2	4.647	7.0745	7.67867	5.6515	5.438	4.959	3.59867	6.25175	5.002	6.69775	5.8715	6.75325	6.927	
429.1949824_MZ	C23H27FN4O2	Un	1.0	None	None	None	None	Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States.	Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron              		None	None	None	5.13225	6.5205	8.521	5.898	6.84	7.21	8.70175	7.81825	7.21525	7.056	5.546	6.94525	7.9325	4.2015	7.33825	7.50525	7.94325	5.615	
429.1952917_MZ	C23H27FN4O2	Un	1.0	None	None	None	None	Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States.	Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron              		None	None	None	4.872	5.08975	7.259	4.3115	5.63025	4.585	7.84825	7.234	6.5835	6.7115	5.48867	3.382	6.531	4.59933	5.8125	6.692	7.41	4.99325	
429.1956662_MZ	C23H27FN4O2	Un	1.0	None	None	None	None	Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States.	Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron              		None	None	None	4.2975	2.28267	8.87375	3.4065	4.84075	2.736	5.84425	5.15975	4.78733	6.1015	4.176	3.899	4.395	3.54167	5.81	5.36	5.82333	4.58	
429.1957997_MZ	C23H27FN4O2	Un	1.0	None	None	None	None	Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States.	Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron              		None	None	None	6.24275	4.4945	8.11425	7.25325	9.57975	6.366	8.2885	6.63275	5.12675	6.14425	2.744	4.6965	8.37125	2.82967	6.12233	1.948	6.8535	4.7845	
429.1960527_MZ	C23H27FN4O2	Un	1.0	None	None	None	None	Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States.	Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron              		None	None	None	1.957	2.695	5.26875	3.80275	4.52	3.93367	4.72533	4.07733	1.276	3.394	2.47633	2.40125	5.3225	3.70475	3.996	
429.2240956_MZ	C23H27FN4O2	Un	1.0	None	None	None	None	Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States.	Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron              		None	None	None	7.78167	7.98167	9.67925	5.723	7.62675	10.637	7.9155	7.90675	9.59575	7.73825	6.6075	6.992	9.8555	6.26875	5.77667	8.26675	9.00875	4.70475	
429.2755324_MZ	C23H27FN4O2	Un	1.0	None	None	None	None	Putative assignment. Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States.	Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron              		None	None	None	10.2055	10.2852	9.08225	9.1735	9.973	10.649	10.8623	10.2443	11.2362	10.3515	10.3665	10.251	9.7185	10.103	9.785	10.2607	10.5153	10.401	
429.2905251_MZ	C23H27FN4O2	Un	1.0	None	None	None	None	Putative assignment. Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States.	Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron              		None	None	None	6.87975	7.41575	4.94525	5.0635	6.79	7.858	7.3655	7.14075	8.59025	7.80125	7.1795	7.11125	7.02575	6.89975	6.249	7.6855	8.00975	7.1655	
430.2234456_MZ	C23H41NO5	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxyhexadecadienoylcarnitine	3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine                		None	None	None	2.93167	4.12	4.67	3.531	3.87	4.37	2.9735	3.27875	3.879	3.90467	3.55525	4.1715	4.407	3.2185	3.036	3.97	3.957	3.864	
430.2454695_MZ	C23H41NO5	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxyhexadecadienoylcarnitine	3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine                		None	None	None	9.0765	9.11925	9.08775	7.972	9.55125	8.85	10.1885	9.697	10.2423	8.992	9.9625	9.1125	7.999	9.98825	9.5995	9.4695	9.37925	10.1123	
430.3024703_MZ	C23H41NO5	Un	1.0	None	None	None	None	3-Hydroxyhexadecadienoylcarnitine	3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine                		None	None	None	1.6495	2.65833	3.7455	2.002	2.738	3.62875	3.6095	5.258	4.39167	3.82825	2.339	2.927	3.679	2.65925	2.101	5.10633	4.67725	
430.7097433_MZ	C23H41NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine	3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine                		None	None	None	9.0575	7.597	8.559	10.438	6.0465	7.837	6.5165	7.185	7.34933	8.762	3.449	10.94	8.787	9.3305	4.874	7.6805	9.5165	
430.7098731_MZ	C23H41NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine	3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine                		None	None	None	11.237	9.058	10.4465	12.481	9.0645	10.031	8.623	9.603	8.90533	10.5165	7.031	13.039	10.9815	11.505	8.7995	10.103	11.8305	
431.1360217_MZ	C23H41NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine	3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine                		None	None	None	4.2305	5.6535	4.806	4.69975	6.7575	3.402	4.1395	4.2185	5.32175	4.0045	4.6435	6.152	5.10225	5.569	4.814	6.8725	5.7595	4.62425	
431.1764297_MZ	C23H41NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine	3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine                		None	None	None	1.954	3.4905	6.9155	2.924	1.975	4.2865	1.6285	2.384	3.5295	1.8	6.035	
431.2102204_MZ	C23H41NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine	3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine                		None	None	None	6.456	6.42225	6.99825	7.4755	6.84425	4.733	7.06325	6.13175	6.86675	7.9585	7.532	5.2195	8.6865	7.655	7.81525	5.95	7.45933	7.62925	
431.2102419_MZ	C23H41NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine	3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine                		None	None	None	7.914	7.86525	8.948	6.55975	7.6085	8.102	9.70275	9.7205	9.464	8.272	6.68975	7.05775	7.86675	5.78825	7.616	9.133	9.65925	8.417	
431.2107311_MZ	C23H41NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine	3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine                		None	None	None	8.9395	9.371	9.34225	8.42625	8.739	9.46	11.1885	10.6608	10.7968	9.98175	8.54575	8.24325	10.293	8.067	9.36025	9.81575	10.7703	8.7315	
431.2882455_MZ	C23H41NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine	3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine                		None	None	None	10.3085	9.86175	10.2843	10.6947	9.20175	9.744	10.432	9.432	10.571	11.0468	9.8515	10.3422	10.5715	10.021	10.169	9.989	10.303	10.0133	
431.3086398_MZ	C23H41NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine	3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine                		None	None	None	11.166	11.0798	10.2075	10.2935	10.7998	11.239	11.075	11.0002	12.175	11.4452	11.2242	11.266	10.9522	11.2408	10.8372	11.3243	11.4707	11.167	
431.3177152_MZ	C23H41NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine	3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine                		None	None	None	4.3185	4.10075	2.13	3.4565	4.045	3.652	3.883	4.137	2.359	3.423	4.0855	2.961	3.864	3.472	3.247	3.84967	
432.1750634_MZ	C21H39O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0)	2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2)		None	None	None	5.446	5.52075	5.39125	5.968	5.52725	6.134	5.22725	5.92875	5.59375	5.21175	5.615	5.543	5.86975	5.244	6.235	4.999	5.34525	6.02275	
432.2116365_MZ	C21H39O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0)	2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2)		None	None	None	2.842	3.8045	2.2155	4.422	4.017	2.424	3.08133	3.064	3.13667	2.363	3.8665	3.7525	3.1265	
432.2508978_MZ	C21H39O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0)	2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2)		None	None	None	8.6015	7.974	8.3575	7.6215	8.5075	8.746	9.2505	8.8525	9.365	8.16375	9.0655	8.62625	8.06625	8.94075	8.57275	9.021	8.668	9.06675	
433.1142194_MZ	C21H39O7P	Un	1.0	None	None	None	None	Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0)	2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2)		None	None	None	2.34	2.6795	2.805	7.8705	4.019	6.6615	2.664	4.8	4.8495	0.631	
433.1577585_MZ	C21H39O7P	Un	1.0	None	None	None	None	Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0)	2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2)		None	None	None	6.058	3.96633	5.305	5.308	5.06875	6.267	3.424	5.1555	5.396	6.317	4.3255	6.181	4.1845	4.573	4.269	5.511	4.396	5.1835	
433.2210111_MZ	C21H39O7P	Un	1.0	None	None	None	None	LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0)	2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2)		None	None	None	3.46267	3.73767	2.82033	3.2755	2.32533	3.846	2.423	5.033	3.058	3.73467	3.499	2.149	2.76567	3.603	4.72175	4.92367	2.40567	
433.2357686_MZ	C21H39O7P	Un	1.0	None	None	None	None	LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0)	2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2)		None	None	None	8.33275	8.1025	8.80175	5.76075	9.19975	7.921	10.1103	9.408	9.299	8.56725	9.56325	7.87325	7.4455	9.56275	9.14175	9.0105	8.62675	9.6455	
433.3237262_MZ	C21H39O7P	Un	1.0	None	None	None	None	Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0)	2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2)		None	None	None	3.63233	4.77525	6.23375	1.703	7.13	5.183	6.4	5.48175	6.3905	4.1925	4.76175	1.43875	3.55367	7.152	5.5765	6.12025	7.4925	6.743	
433.3243071_MZ	C21H39O7P	Un	1.0	None	None	None	None	Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0)	2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2)		None	None	None	5.129	6.92925	5.965	4.09975	7.3805	6.215	6.13625	5.7945	6.5165	6.709	6.025	4.75725	5.225	6.84875	6.09	6.72075	7.933	6.91325	
433.3261600_MZ	C21H39O7P	Un	1.0	None	None	None	None	Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0)	2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2)		None	None	None	1.087	2.327	5.8725	0.02	2.83625	3.22275	3.0425	3.21775	1.6285	3.20525	3.113	1.55533	3.26667	2.8805	3.84175	4.27475	3.6705	
433.3264317_MZ	C21H39O7P	Un	1.0	None	None	None	None	Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0)	2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2)		None	None	None	3.66225	7.569	6.85325	3.453	8.50275	7.322	6.31225	5.93125	7.26225	6.496	5.95825	4.5465	4.93225	7.4455	5.6465	7.48	9.466	7.594	
433.3269026_MZ	C21H39O7P	Un	1.0	None	None	None	None	Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0)	2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2)		None	None	None	2.55367	6.48275	5.1815	1.02733	7.33925	4.675	4.21475	4.8335	6.01625	5.2795	4.99025	4.38875	4.10475	6.70925	4.62675	6.5135	7.682	5.98425	
433.3314227_MZ	C21H39O7P	Un	1.0	None	None	None	None	Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0)	2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2)		None	None	None	4.418	3.06075	7.772	7.17475	1.452	0.751	2.08267	0.6885	0.4655	3.89475	3.12733	7.223	5.4	3.65025	
433.3322491_MZ	C21H39O7P	Un	1.0	None	None	None	None	Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0)	2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2)		None	None	None	4.296	4.781	1.236	3.99033	3.618	6.233	2.498	2.253	1.649	3.865	3.0065	1.977	
433.3324778_MZ	C21H39O7P	Un	1.0	None	None	None	None	Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0)	2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2)		None	None	None	4.35175	4.96825	3.25533	4.55725	5.2415	4.295	4.00367	3.99575	4.76175	3.11567	4.87267	4.854	3.572	4.71633	4.231	3.16767	
433.3331139_MZ	C21H39O7P	Un	1.0	None	None	None	None	Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0)	2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2)		None	None	None	0.213	3.76433	6.7225	4.69467	0.5905	4.431	0.385	0.407	0.015	0.319	4.265	8.104	2.77133	6.026	3.15367	
434.1837275_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	5.29425	5.01175	6.69075	5.5355	3.336	4.672	5.30175	5.119	3.94725	6.204	4.1315	4.97925	5.038	3.843	5.72225	4.85525	6.05975	4.415	
434.1906242_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	10.7568	11.3057	11.4515	11.9377	11.4312	11.755	10.2268	10.3835	10.875	11.1278	10.8097	11.2273	12.1772	10.755	11.1637	10.617	11.2677	10.8962	
434.2254732_MZ	C23H45NO5	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	0.4335	1.2625	6.2875	3.155	2.389	3.756	7.30567	3.4115	0.816	3.28267	2.397	4.1435	7.2	1.703	3.1095	4.01	2.15	
434.2522717_MZ	C23H45NO5	Un	1.0	None	None	None	None	Putative assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	5.48475	3.9505	4.93725	5.021	4.0625	4.83833	4.41725	4.47933	3.827	3.76525	4.284	4.347	4.35875	4.83167	2.932	0.7665	5.169	
435.0809070_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	8.66	9.0305	9.7275	8.66567	6.0135	4.931	9.8675	7.75075	7.71225	8.503	8.752	7.22233	5.46075	7.28325	10.3515	6.4105	8.7425	
435.1289997_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	3.6105	4.027	2.679	4.195	4.611	4.709	1.391	3.941	3.64333	3.8825	4.7505	1.412	3.294	2.69633	3.3885	2.362	4.775	5.483	
435.1548435_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	5.11133	5.816	4.54167	5.03367	4.94067	4.737	3.795	4.401	4.244	5.4285	2.966	5.07633	4.558	3.31875	1.866	5.3725	2.81333	3.5775	
435.1653719_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	4.161	4.119	3.253	3.187	6.431	3.906	2.384	2.76867	4.07633	3.90733	
435.1736343_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	5.21075	5.368	5.89967	5.87025	5.58475	6.255	4.3755	5.7715	4.2265	4.58475	4.84667	6.26233	4.353	5.40325	5.24	5.48475	5.809	5.7945	
435.1804514_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	3.6245	3.661	2.61833	3.036	4.672	4.44	5.54233	4.63267	6.172	4.3105	4.35933	4.074	4.183	4.51633	4.7435	3.832	3.61033	4.30667	
435.2352824_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	8.72675	7.6635	8.507	7.98825	8.6145	8.348	9.50825	9.17075	8.819	8.39475	9.4025	8.94925	7.74475	9.07125	8.71475	8.61925	8.55225	9.2885	
435.2771915_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	3.518	5.13875	5.107	4.38633	5.068	4.704	5.05333	4.692	5.894	5.47525	4.65	4.83167	4.67675	4.787	3.95167	5.921	5.6875	5.3525	
435.2808186_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	4.2645	4.47	5.19467	4.945	4.6155	5.605	4.9185	5.6	3.89575	4.19633	5.2855	5.60675	3.93933	3.997	4.77875	4.057	4.518	5.51275	
435.3124186_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	3.10767	4.2225	2.3985	3.9235	2.318	4.261	3.87	2.71833	4.445	3.4605	3.02967	4.268	3.208	4.28267	4.826	
436.2272977_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	6.9135	3.8665	4.746	1.136	2.2045	4.93275	1.83	3.92667	2.94	3.399	4.504	6.656	1.204	3.931	3.274	
436.2647761_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	6.60667	6.385	6.2645	5.37833	6.663	4.068	6.8815	6.96325	6.58575	7.2675	6.9265	5.3745	6.0445	6.573	6.035	4.188	5.572	6.838	
436.2842744_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	3.08	5.70167	3.1425	3.1275	5.889	2.732	3.771	1.879	4.635	1.525	4.1665	4.9895	3.4945	
437.0974003_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	8.0595	8.136	6.88	9.15367	5.51667	4.964	8.1335	6.9545	7.80425	8.2785	7.271	8.9915	6.7365	7.58975	8.0605	3.3285	6.3245	7.0525	
437.1535503_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	4.423	4.862	4.29	4.397	3.948	3.914	3.007	3.339	3.4385	4.6095	2.335	3.988	3.616	3.2125	4.46	2.84133	3.3165	
437.1707867_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	5.18167	3.82125	4.3125	4.48175	4.4175	5.267	3.21533	3.981	5.0025	5.6895	4.672	6.49	4.113	4.3335	4.219	6.5805	4.772	4.473	
437.1887597_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	5.98875	5.901	5.70275	5.68425	5.672	5.918	5.34225	5.9475	4.93725	5.20825	5.39425	6.34075	4.92175	5.21675	5.948	6.5565	5.794	5.623	
437.2048286_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	9.27275	9.2695	12.2533	9.293	9.80725	12.066	10.685	9.96825	10.2052	11.056	9.77475	9.0925	10.7957	9.393	7.21925	11.6235	11.4315	7.861	
437.2145222_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	3.709	2.9465	4.232	5.44767	3.393	6.306	5.445	6.0755	4.699	4.6985	4.10933	5.16567	4.8625	5.45167	
437.2343691_MZ	C23H45NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine	a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine		None	None	None	8.1815	7.70825	7.381	7.8345	9.433	8.24	7.34775	7.1585	7.16425	7.74775	7.989	7.177	7.6395	7.77075	7.19	8.36875	7.2715	7.53	
437.2648377_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	4.659	5.69233	5.26525	3.5015	4.95767	4.102	6.55175	5.254	5.62967	3.88067	4.99075	4.9805	3.517	5.92575	5.745	5.6915	5.1925	6.08075	
437.2906932_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	10.8612	10.4452	9.15675	8.9845	9.939	10.691	7.96275	9.78425	9.26375	9.4265	10.2205	11.2343	7.096	10.2115	9.91375	10.804	9.3985	11.191	
437.2907297_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	9.1205	8.74125	9.4345	10.1847	5.7125	11.551	7.65675	8.56125	9.8385	9.4575	8.62375	8.70375	9.51475	8.43425	8.265	9.053	8.69125	9.0175	
437.2909173_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	8.48125	8.057	7.7645	7.769	7.39025	9.793	7.07825	7.77575	7.77675	7.637	7.9455	8.329	6.84375	7.505	7.939	8.1875	8.0475	8.5985	
437.2909659_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	10.0103	9.7145	9.8365	10.2265	8.60675	10.528	8.977	9.40275	9.58225	9.498	9.3405	9.88425	9.34275	9.2515	9.24	9.79125	9.52225	9.81	
437.2981337_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	4.6215	4.17733	1.20575	3.933	5.48667	3.294	2.9185	5.30525	3.57075	2.60225	2.907	5.51725	4.5225	4.47667	2.348	2.77067	1.912	2.9555	
438.1811092_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	5.078	5.138	5.1795	5.522	5.07825	5.036	5.075	4.85275	5.16825	5.134	5.10625	5.223	4.9825	5.57725	4.011	3.7345	4.71425	4.67525	
438.2067583_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	4.302	5.06967	4.29667	5.825	4.377	3.948	4.934	4.30425	5.33833	6.40867	5.60233	4.3305	6.49625	5.29875	5.198	5.02433	6.448	5.1575	
438.2095537_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	7.38525	7.0365	7.2315	6.908	6.08925	7.969	6.4235	7.14875	6.2835	6.15475	6.2215	7.28325	5.72225	6.06175	6.9565	7.899	6.733	6.11625	
439.1698106_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	5.286	4.127	3.938	4.72533	4.821	4.85	3.1335	4.512	4.0235	4.077	3.588	5.6925	3.147	3.78	3.8455	5.6215	3.917	3.861	
439.1856642_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	8.071	7.13375	7.8425	6.26667	8.498	7.71	7.5255	7.956	7.25375	7.37025	6.90375	8.26075	7.82325	7.47175	6.07433	7.72075	8.11825	7.137	
439.1860558_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	4.95675	4.84175	4.7935	4.83875	4.43275	4.749	4.46975	4.97925	3.5495	4.318	4.54525	5.244	3.88425	3.6725	4.48975	5.886	4.63975	4.50075	
439.1872850_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	3.8945	4.1675	3.195	0.976	1.803	1.20567	2.669	2.861	2.869	6.0565	4.851	0.825	
439.1876034_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	6.876	5.541	7.62125	5.40975	7.8735	7.097	7.75425	7.719	6.797	6.94033	6.85375	7.0645	6.232	6.91175	7.171	7.03875	7.46125	6.36725	
439.1885095_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	5.5775	5.622	5.23167	5.1875	5.39433	4.549	4.30567	5.36725	4.86767	5.6725	5.20433	4.518	4.791	5.421	5.075	4.487	6.322	5.4135	
439.1986474_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	5.503	5.45233	5.09725	5.043	6.66133	4.897	5.87625	5.80925	5.68475	6.494	6.2005	5.12175	5.707	5.9875	5.51267	3.6975	5.3085	7.0	
439.2172891_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	10.725	10.2785	10.6128	10.222	9.558	11.484	9.91375	10.4497	9.68075	9.437	9.636	10.745	9.1965	9.49125	10.446	11.2793	10.1775	9.64075	
439.2214753_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	6.397	6.995	7.0175	6.329	7.375	5.293	7.3675	7.52275	7.367	6.94575	8.016	6.82975	5.88975	7.7995	6.6785	6.77425	6.98967	7.36675	
439.2377591_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	8.60375	7.5625	8.494	8.249	8.48925	8.326	9.707	9.14125	9.22875	7.899	9.25875	8.64175	8.1355	9.135	8.67825	8.831	8.68	9.2315	
439.2658003_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	3.087	5.183	4.024	2.744	5.606	5.2295	4.60167	5.86275	4.64333	3.89325	2.98	3.2215	4.7115	4.22433	5.3525	3.27	4.83	
439.3068436_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	7.22675	6.83667	5.07425	5.03367	5.914	5.641	7.53775	7.184	7.62	7.32375	5.593	6.2525	6.7375	5.77475	5.74825	5.44167	6.16975	7.62575	
439.6755121_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	3.343	4.9165	3.566	5.7885	2.185	4.167	4.721	4.506	3.854	4.652	3.973	3.0665	4.0235	4.368	4.8335	
440.1755325_MZ	C19H19N7O6	Un	1.0	None	None	None	None	Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	3.4755	5.5875	4.00933	4.417	5.159	4.489	3.8545	4.581	4.068	4.734	4.60833	6.2035	5.1755	3.8235	3.259	3.351	4.3375	4.6405	
440.1781345_MZ	C19H19N7O6	Un	1.0	None	None	None	None	Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	3.377	2.795	5.664	8.406	3.29	2.5435	3.1275	3.802	1.329	2.216	2.7535	3.908	4.529	3.724	2.125	2.258	
440.2115792_MZ	C19H19N7O6	Un	1.0	None	None	None	None	Putative assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	7.1295	4.9045	6.5875	5.84975	4.78533	5.9205	6.733	6.89475	3.18	6.083	7.4185	4.608	4.31275	7.4855	7.74425	5.0825	4.27025	
441.1392787_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	3.9195	3.6375	5.3265	4.776	3.753	4.97525	4.50625	4.31533	3.872	4.533	3.4605	4.03	4.18825	3.98667	3.75367	2.602	3.695	
441.1598959_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	5.74833	6.09575	6.65575	6.36333	6.0125	5.786	5.4875	6.467	5.58775	5.85425	5.58	5.5135	4.733	5.2535	4.831	5.94325	6.465	5.14833	
441.2030190_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	3.478	2.61633	2.58525	3.441	4.416	5.003	2.85467	3.46075	2.8235	2.3385	1.377	2.932	4.385	3.535	2.837	5.667	5.16833	2.673	
441.2032869_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	4.499	2.269	6.179	3.073	4.576	5.488	3.39175	3.08433	3.3535	1.96767	3.527	4.4095	2.07333	2.803	5.462	3.745	
441.2079727_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	7.079	7.0405	7.30725	5.993	6.02875	7.35475	6.631	6.77525	6.487	6.06275	5.51875	7.118	6.852	5.95333	6.136	5.9925	5.6525	
441.2105853_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	6.5585	8.459	8.31725	7.7665	9.352	8.626	8.56125	8.5545	8.27575	8.10175	8.577	8.5055	7.91875	8.6655	7.9615	9.74925	9.64075	8.01025	
441.2414099_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	9.207	9.17925	9.6345	8.91625	9.31175	8.64	10.871	9.941	10.1237	8.91475	10.0173	9.594	9.621	10.1775	9.97275	9.62125	9.6795	10.0405	
441.2415668_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	4.599	3.37667	3.74975	2.269	2.92533	6.112	3.178	4.679	4.285	3.78475	3.94825	5.15133	3.64967	4.4115	3.14267	3.4345	3.7145	4.103	
442.1908037_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	3.61475	3.19433	7.0955	5.526	4.69925	6.6425	3.9505	5.666	5.0725	5.46275	6.351	4.65425	4.9235	5.71	4.53667	4.37	
442.1977005_MZ	C19H19N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia.	Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc		None	None	None	4.497	4.928	4.11725	4.30667	4.939	5.3	3.98475	4.20567	5.34967	5.34833	3.907	4.257	3.668	4.68467	2.6805	4.067	4.9495	
442.2711917_MZ	C19H40NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0)	1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine		None	None	None	6.6825	5.3365	7.01333	8.13367	5.21233	0.34	5.473	4.02775	9.33475	6.54967	5.57533	2.96867	7.9455	6.282	4.8815	2.808	4.446	4.62575	
443.1739768_MZ	C19H40NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0)	1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine		None	None	None	6.083	2.242	6.692	5.68875	8.4875	6.54875	5.9755	3.661	3.977	1.811	1.018	7.78	1.99675	5.791	4.26867	5.207	4.36233	
443.1763144_MZ	C19H40NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0)	1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine		None	None	None	2.493	3.052	3.695	0.632	4.3675	2.80367	4.01867	2.086	2.216	2.98167	6.15475	4.512	2.92433	2.62333	1.88325	
443.2113825_MZ	C19H40NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0)	1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine		None	None	None	2.7925	1.593	4.495	6.15325	4.64133	5.663	2.694	2.278	4.675	3.672	1.909	4.617	4.495	
443.2188454_MZ	C19H40NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0)	1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine		None	None	None	7.0335	6.654	10.766	6.717	7.08825	10.09	8.59875	8.5785	9.17233	7.707	7.12825	7.20975	9.57533	7.09925	5.7295	10.7607	9.38375	3.642	
443.2381867_MZ	C19H40NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0)	1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine		None	None	None	3.341	4.311	6.423	2.98267	3.901	6.944	4.58275	5.4125	6.634	5.176	4.11	5.9355	6.35133	3.99933	4.3895	2.791	5.27167	4.3935	
443.2471707_MZ	C19H40NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0)	1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine		None	None	None	8.34425	8.148	8.15325	7.8675	8.36675	7.993	9.53575	8.86625	9.1305	8.0935	9.01775	8.819	8.2325	8.906	8.90125	8.8115	8.86975	8.87125	
443.2484611_MZ	C19H40NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0)	1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine		None	None	None	8.32575	8.3525	8.24	7.183	8.52825	7.937	9.803	9.15475	9.649	8.47075	9.137	8.891	8.37425	9.10875	8.87175	9.1835	8.97125	9.09275	
443.2559266_MZ	C19H40NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0)	1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine		None	None	None	9.901	9.39025	9.2945	9.53375	8.177	10.282	9.03225	9.39675	9.33325	9.15575	9.19525	10.0025	8.7235	9.11225	9.773	9.54175	8.58125	9.82275	
443.3438662_MZ	C19H40NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0)	1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine		None	None	None	7.37	4.46367	4.711	4.30167	3.959	3.113	7.6795	6.487	6.6735	5.839	5.31475	4.16075	4.68833	4.47675	5.51225	4.77433	4.181	5.16025	
444.2804996_MZ	C19H40NO7P	Un	1.0	None	None	None	None	LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0)	1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine		None	None	None	2.2745	5.4325	0.542	5.1285	4.2725	3.884	4.54	4.418	4.3705	5.798	5.66	4.032	3.349	5.2935	5.736	2.60267	4.943	
445.1510528_MZ	C10H14N5O10PS_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway.	Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate         		None	None	None	5.4105	4.90367	4.912	2.76267	4.525	5.5	6.07925	4.65425	5.73125	5.28375	4.59825	3.72767	5.7865	3.94825	3.69633	7.1125	5.72175	3.51633	
445.1576623_MZ	C10H14N5O10PS_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway.	Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate         		None	None	None	4.819	3.443	4.47975	3.716	3.85667	5.2495	4.0855	4.42225	4.1925	4.27267	4.832	4.41875	4.02267	3.7	4.976	4.51533	2.96833	
445.1829859_MZ	C10H14N5O10PS_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway.	Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate         		None	None	None	4.70425	5.1155	5.35275	4.74133	5.04075	3.606	6.35525	6.178	6.54525	5.15333	4.7705	3.94633	6.06125	5.1465	4.26333	6.55533	5.60675	4.91567	
445.1895416_MZ	C10H14N5O10PS_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway.	Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate         		None	None	None	8.09	4.51875	7.783	7.00975	9.15925	7.241	8.2065	7.674	6.21675	6.179	5.05825	4.26	8.26525	5.8485	8.30067	7.48375	6.21425	7.325	
445.1898443_MZ	C10H14N5O10PS_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway.	Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate         		None	None	None	4.8905	4.896	8.373	6.21625	8.05925	5.644	7.09775	7.70833	6.9105	5.953	5.20833	1.832	6.97	4.277	6.364	6.46975	6.97325	4.19125	
445.1908376_MZ	C10H14N5O10PS_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway.	Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate         		None	None	None	5.39925	1.8205	6.87125	5.03933	6.418	6.04	7.14875	7.07625	7.64225	4.873	5.317	3.222	6.36475	3.25	6.841	6.49475	4.85425	7.1335	
445.1909479_MZ	C10H14N5O10PS_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway.	Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate         		None	None	None	5.736	2.8495	6.899	5.58375	7.30725	7.34	5.004	7.4875	3.891	5.17833	6.801	3.724	6.14033	6.89075	4.62167	5.9655	
445.1910885_MZ	C10H14N5O10PS_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway.	Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate         		None	None	None	4.196	5.879	5.547	5.489	5.951	7.138	6.26525	6.6735	5.28975	5.599	1.311	3.98375	4.48933	6.93067	4.63575	2.206	
445.1982157_MZ	C10H14N5O10PS_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway.	Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate         		None	None	None	3.6855	5.222	2.576	5.3765	6.622	3.784	3.83433	3.81325	4.2905	5.039	4.05633	5.306	5.94667	4.972	4.023	3.924	4.251	5.512	
445.2307142_MZ	C10H14N5O10PS_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway.	Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate         		None	None	None	9.7565	9.534	5.036	2.44	3.8925	2.0445	4.108	8.007	7.398	8.12	5.245	3.0755	4.577	7.026	
445.2577538_MZ	C10H14N5O10PS_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway.	Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate         		None	None	None	3.7445	3.9365	3.33475	4.9895	4.654	4.496	5.9795	6.151	2.95775	5.70433	3.45	3.877	3.375	4.767	3.52633	6.14867	7.233	
445.3338692_MZ	C10H14N5O10PS_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway.	Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate         		None	None	None	4.6745	3.08	3.706	4.225	3.234	2.458	0.63	2.497	5.159	3.908	3.936	4.7635	2.334	4.061	3.379	
445.3678741_MZ	C10H14N5O10PS_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway.	Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate         		None	None	None	5.202	4.076	3.024	3.662	3.494	2.911	3.418	4.127	2.37	6.581	2.4445	3.2465	4.142	2.38	
446.2745708_MZ	C15H23N6O5Se_circa	Un	1.0	None	None	None	None	Provisional assignment. Se-Adenosylselenomethionine is an intermediate in Selenoamino acid metabolism. Se-Adenosylselenomethionine is converted from Selenomethionine via the enzyme S-adenosylmethionine synthetase (EC 2.5.1.6). It is then. converted to Se-Adenosylselenohomocysteine via the enzyme Transferases (EC 2.1.1.-).	0		None	None	None	5.0865	3.0915	4.42967	1.5135	2.88	5.1015	4.9785	5.00125	5.313	4.454	3.464	3.38733	3.98467	4.11333	2.2635	2.858	4.2855	
447.1995582_MZ	C24H32O8	Un	1.0	None	None	None	None	2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside	0		None	None	None	4.45767	4.121	3.8505	4.26125	4.208	3.24133	5.09633	3.02725	3.3715	4.7575	5.353	3.7255	4.58533	5.14667	5.47575	4.93625	4.10933	
447.2043046_MZ	C24H32O8	Un	1.0	None	None	None	None	2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside	0		None	None	None	1.963	3.4315	3.591	3.3545	3.94875	5.519	5.937	3.946	3.535	3.593	2.408	2.8685	2.49567	4.25267	3.59333	4.085	
447.2045901_MZ	C24H32O8	Un	1.0	None	None	None	None	2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside	0		None	None	None	9.218	4.12733	8.7155	5.92675	5.01033	6.003	7.17475	7.10775	5.12433	6.95867	6.94	6.456	6.6205	6.68325	8.319	4.62775	8.0485	7.51267	
447.2048432_MZ	C24H32O8	Un	1.0	None	None	None	None	2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside	0		None	None	None	3.262	5.352	5.0585	5.03533	4.921	3.194	5.679	4.5395	3.69325	2.476	4.40675	2.601	5.303	4.97267	4.31567	3.0545	
447.2053994_MZ	C24H32O8	Un	1.0	None	None	None	None	2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside	0		None	None	None	3.392	3.20175	4.9905	3.1775	5.11033	5.595	5.84525	6.866	3.16733	5.13133	4.0795	5.1965	5.633	3.89733	6.661	6.001	5.51575	
447.2054522_MZ	C24H32O8	Un	1.0	None	None	None	None	2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside	0		None	None	None	3.614	5.43975	3.891	5.067	3.90367	5.545	5.9305	7.053	7.3305	6.23475	5.44767	3.43267	3.192	5.18067	5.944	6.24725	7.06525	5.773	
447.2058700_MZ	C24H32O8	Un	1.0	None	None	None	None	2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside	0		None	None	None	3.069	5.61167	3.863	5.904	7.7205	6.332	5.88225	7.08275	7.1575	6.605	3.90133	2.275	4.199	3.466	4.767	4.1735	6.44833	4.29267	
447.2060653_MZ	C24H32O8	Un	1.0	None	None	None	None	2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside	0		None	None	None	3.34475	6.173	5.502	3.25433	5.84325	5.815	5.91333	7.813	6.3625	6.37075	4.593	4.48175	4.876	4.066	4.766	7.1415	7.03475	4.223	
447.2175621_MZ	C24H32O8	Un	1.0	None	None	None	None	2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside	0		None	None	None	3.954	4.31833	4.3405	3.161	4.34925	3.977	7.18675	6.3515	6.21675	3.684	5.40925	4.14425	3.935	4.7585	5.348	4.446	4.89875	5.7915	
447.2380572_MZ	C24H32O8	Un	1.0	None	None	None	None	2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside	0		None	None	None	4.31925	3.07825	3.2785	2.335	4.61675	4.482	4.41967	5.68	4.36725	3.773	4.07325	4.22825	4.053	4.332	3.95567	6.13875	5.531	4.522	
447.2400602_MZ	C24H32O8	Un	1.0	None	None	None	None	2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside	0		None	None	None	4.53533	2.2835	3.9345	2.665	3.157	2.453	1.9735	2.57175	3.03333	3.122	4.44275	2.22467	4.57633	3.263	2.96433	2.8985	1.9385	3.12167	
447.2697198_MZ	C24H32O8	Un	1.0	None	None	None	None	Putative assignment. 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside	0		None	None	None	9.81575	10.2695	9.20625	9.3085	10.096	10.603	10.9268	10.5105	10.8368	9.75175	10.4228	9.61575	9.7215	10.1565	10.0135	10.1012	10.4415	10.4202	
447.2740453_MZ	C24H32O8	Un	1.0	None	None	None	None	Putative assignment. 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside	0		None	None	None	12.095	11.7443	10.9735	11.593	11.651	11.576	12.3865	11.542	12.6932	12.3862	11.866	12.4017	11.9347	12.4032	11.9178	12.2635	12.0805	12.1643	
447.2744521_MZ	C24H32O8	Un	1.0	None	None	None	None	Putative assignment. 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside	0		None	None	None	10.8413	11.2797	9.7	11.257	10.6412	11.236	11.3545	10.549	11.8372	11.5907	11.0833	11.0693	10.9788	10.983	10.5793	11.5002	10.9645	10.8915	
447.3108571_MZ	C30H52O	Un	1.0	None	None	None	None	Putative assignment. Tetrahymanol or 24,25-Dihydrolanosterol	Wallichiniol; Gammaceran-3-ol; Gammaceran-3beta-ol                		None	None	None	6.72025	7.40375	7.0715	6.22425	5.6125	7.687	6.54633	7.07025	7.97425	5.768	6.9525	7.2015	5.928	7.3725	6.338	8.23175	7.49425	7.13825	
447.3118251_MZ	C30H52O	Un	1.0	None	None	None	None	Putative assignment. Tetrahymanol or 24,25-Dihydrolanosterol	Wallichiniol; Gammaceran-3-ol; Gammaceran-3beta-ol                		None	None	None	4.36367	4.3205	6.32475	5.492	3.47975	4.943	6.905	4.82	4.2495	3.96025	3.8055	6.03	5.27467	4.86225	4.404	5.44425	6.177	3.457	
447.3119338_MZ	C30H52O	Un	1.0	None	None	None	None	Putative assignment. Tetrahymanol or 24,25-Dihydrolanosterol	Wallichiniol; Gammaceran-3-ol; Gammaceran-3beta-ol                		None	None	None	5.8835	5.1385	2.07	2.8875	5.79525	3.64167	5.2645	4.957	4.755	4.3495	5.30175	4.3805	5.2175	3.16833	3.7265	4.00033	4.82175	
447.3477683_MZ	C30H52O	Un	1.0	None	None	None	None	Putative assignment. Tetrahymanol or 24,25-Dihydrolanosterol	Wallichiniol; Gammaceran-3-ol; Gammaceran-3beta-ol                		None	None	None	5.542	5.568	3.648	5.599	2.013	2.282	4.08	3.1295	5.888	2.094	4.79	4.6245	3.9685	2.471	4.5245	3.801	
448.2928858_MZ	C26H43NO5	Un	1.0	None	None	None	None	Deoxycholic acid glycine conjugate or Chenodeoxycholic acid glycine conjugate or Glycoursodeoxycholic acid or Chenodeoxyglycocholic acid	Chenodeoxyglycocholate                 		None	None	None	7.47275	6.8715	6.93825	6.55525	7.76675	8.177	8.256	7.88225	8.12825	7.154	7.1995	7.27025	6.27975	7.83525	7.05525	7.8135	7.4365	7.819	
449.2145801_MZ	C26H43NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. Deoxycholic acid glycine conjugate or Chenodeoxycholic acid glycine conjugate or Glycoursodeoxycholic acid or Chenodeoxyglycocholic acid	Chenodeoxyglycocholate                 		None	None	None	2.0525	4.31725	3.251	3.537	4.128	1.7855	6.541	5.039	2.88967	5.076	3.7225	3.23767	4.22175	4.76467	6.532	5.65525	4.59067	
449.2154181_MZ	C26H43NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. Deoxycholic acid glycine conjugate or Chenodeoxycholic acid glycine conjugate or Glycoursodeoxycholic acid or Chenodeoxyglycocholic acid	Chenodeoxyglycocholate                 		None	None	None	4.93475	6.7175	5.21667	4.41	5.88825	6.387	3.68475	6.06225	5.187	4.23025	5.89567	6.01625	5.424	6.65725	5.56125	7.0945	7.2215	6.612	
449.2154567_MZ	C26H43NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. Deoxycholic acid glycine conjugate or Chenodeoxycholic acid glycine conjugate or Glycoursodeoxycholic acid or Chenodeoxyglycocholic acid	Chenodeoxyglycocholate                 		None	None	None	1.24	4.18733	4.16133	3.795	3.42367	5.502	1.44	3.83975	2.6465	5.50767	4.054	4.572	4.41475	1.974	3.89425	5.17567	5.00675	2.638	
449.2672723_MZ	C26H43NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. Deoxycholic acid glycine conjugate or Chenodeoxycholic acid glycine conjugate or Glycoursodeoxycholic acid or Chenodeoxyglycocholic acid	Chenodeoxyglycocholate                 		None	None	None	4.96225	4.1755	3.97025	4.1485	4.62225	2.864	5.8215	4.71025	5.29625	4.73775	4.79775	4.8695	4.9845	5.005	4.8345	4.6385	4.70775	4.7875	
449.3222320_MZ	C21H42NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0)	(9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1)   		None	None	None	7.44625	8.05375	6.9555	7.58375	7.4605	8.34	7.16825	7.6045	8.06525	8.02675	7.706	7.726	7.09525	7.869	7.4985	8.38275	8.76575	7.686	
449.3223563_MZ	C21H42NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0)	(9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1)   		None	None	None	8.21225	9.0725	8.86275	8.22275	8.79075	9.366	7.99425	8.49675	9.3505	8.794	8.7595	8.5825	8.24825	9.423	8.569	9.51575	10.3162	8.64375	
449.3223979_MZ	C21H42NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0)	(9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1)   		None	None	None	4.09575	5.12175	1.274	4.812	6.16825	5.871	2.127	5.41925	3.79125	2.404	3.89625	3.94825	5.04475	4.08125	3.72033	3.56925	3.2195	2.43775	
449.3245463_MZ	C21H42NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0)	(9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1)   		None	None	None	8.25575	7.80575	7.191	6.63075	7.17325	7.967	7.4855	8.10475	9.19675	7.162	7.94425	8.17875	7.07925	9.18925	7.69675	7.16175	7.14625	8.43925	
449.3247632_MZ	C21H42NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0)	(9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1)   		None	None	None	2.60367	3.045	4.1645	3.321	3.848	4.231	4.4475	5.165	2.7315	2.66467	2.88175	5.03675	2.38933	2.29625	6.617	2.828	3.2985	6.3715	
449.3248375_MZ	C21H42NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0)	(9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1)   		None	None	None	6.8595	6.45375	4.01925	1.85375	5.04425	7.407	6.67525	7.622	7.1545	5.59625	7.041	7.88325	3.88375	6.8435	5.36075	7.617	7.217	7.3335	
449.3263434_MZ	C21H42NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0)	(9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1)   		None	None	None	8.95125	8.28525	6.91325	7.22875	6.687	8.73	7.09933	8.75325	8.8415	7.206	7.94875	8.83425	6.90475	6.141	6.18225	7.354	7.09525	8.686	
449.3273414_MZ	C21H42NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0)	(9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1)   		None	None	None	5.293	3.68875	3.90525	3.40833	4.94767	2.803	5.78767	5.521	6.78875	5.681	5.337	5.73967	5.01175	6.7385	4.7375	4.486	5.65125	5.54525	
450.2236398_MZ	C21H42NO7P	Un	1.0	None	None	None	None	LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0)	(9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1)   		None	None	None	1.885	1.375	5.153	2.731	3.162	5.049	1.235	5.5685	5.973	2.091	5.29	
450.2460608_MZ	C21H42NO7P	Un	1.0	None	None	None	None	LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0)	(9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1)   		None	None	None	8.003	8.289	9.359	8.04775	8.69425	7.58	9.2245	9.3705	8.6965	7.7715	9.7485	8.056	8.3055	9.74725	9.162	8.4795	8.1885	9.1655	
450.2592680_MZ	C21H42NO7P	Un	1.0	None	None	None	None	LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0)	(9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1)   		None	None	None	5.83867	6.538	6.3015	5.618	6.18433	6.385	6.51	6.35575	6.51967	5.09075	6.247	4.657	4.66575	5.78725	5.733	3.98467	4.57175	6.196	
450.2657733_MZ	C21H42NO7P	Un	1.0	None	None	None	None	LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0)	(9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1)   		None	None	None	7.34375	6.57867	7.17525	6.1315	6.30925	7.533	8.06975	7.6365	8.095	6.184	7.8495	7.0125	7.12025	7.42575	7.59025	7.38375	7.555	7.559	
450.2760817_MZ	C21H42NO7P	Un	1.0	None	None	None	None	LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0)	(9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1)   		None	None	None	5.89	5.684	5.62275	7.216	5.65133	4.57	5.98475	6.0065	5.59525	5.77767	5.83075	4.766	5.71925	6.575	5.4605	5.10975	4.89667	6.01225	
450.2934192_MZ	C21H42NO7P	Un	1.0	None	None	None	None	LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0)	(9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1)   		None	None	None	7.777	8.03925	8.89175	9.09333	8.67	9.124	9.7215	9.193	9.35525	7.62825	9.0185	8.08175	7.96975	9.071	8.819	8.511	8.61325	9.1635	
450.2952857_MZ	C21H42NO7P	Un	1.0	None	None	None	None	LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0)	(9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1)   		None	None	None	6.432	5.8725	4.22475	5.98767	5.95867	5.29	5.7855	6.4455	6.4435	5.566	5.8575	6.31225	5.0025	4.911	5.097	5.22067	5.36825	6.01925	
450.2971080_MZ	C21H42NO7P	Un	1.0	None	None	None	None	LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0)	(9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1)   		None	None	None	6.5215	6.2405	7.2315	5.16667	4.649	5.804	6.20425	5.0555	5.37067	4.7565	5.84767	4.968	5.275	4.114	5.3565	3.056	3.83833	6.00833	
451.0786970_MZ	C23H34NO6S	Un	1.0	None	None	None	None	Putative assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid                		None	None	None	3.7735	3.526	3.68933	1.2485	0.187	0.766	2.54667	2.75533	1.829	5.4245	0.4495	0.242	5.375	5.56867	
451.1455679_MZ	C23H34NO6S	Un	1.0	None	None	None	None	Putative assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid                		None	None	None	3.4415	3.794	7.121	5.651	3.66	5.532	2.663	4.07025	2.59767	4.981	5.28175	4.45933	5.148	3.7765	3.63067	6.09867	5.97433	3.705	
451.2112704_MZ	C23H34NO6S	Un	1.0	None	None	None	None	20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid                		None	None	None	5.41	5.011	5.205	5.4285	5.92375	6.683	6.10925	5.47725	5.37825	5.846	6.45575	4.97867	6.70475	6.16925	6.84925	5.56533	4.56425	6.80275	
451.2165271_MZ	C23H34NO6S	Un	1.0	None	None	None	None	20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid                		None	None	None	4.95033	5.332	5.0175	4.37825	6.37	4.05	5.22225	5.93625	6.0005	5.0145	4.101	6.55533	6.36425	4.451	5.734	6.70125	5.77875	3.33433	
451.2222649_MZ	C23H34NO6S	Un	1.0	None	None	None	None	20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid                		None	None	None	1.337	3.362	3.464	2.57033	3.833	3.144	5.431	4.188	3.775	4.56933	3.0945	3.2055	4.70875	3.563	4.888	3.513	3.8085	
451.2691635_MZ	C23H34NO6S	Un	1.0	None	None	None	None	Putative assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid                		None	None	None	7.521	6.89	4.581	6.3365	5.10925	8.326	7.21025	7.815	8.0255	6.6355	8.078	7.35575	6.44525	6.9535	6.213	6.272	5.683	7.88325	
451.2699261_MZ	C23H34NO6S	Un	1.0	None	None	None	None	Putative assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid                		None	None	None	4.577	5.416	2.518	3.688	2.7455	5.024	4.54775	4.011	4.39075	4.46267	4.959	6.29125	4.49567	5.835	6.324	5.52633	4.5195	6.0185	
451.2739556_MZ	C23H34NO6S	Un	1.0	None	None	None	None	Putative assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid                		None	None	None	0.258	3.06833	2.51033	3.1525	4.924	3.30325	4.93567	4.18125	2.346	3.636	5.091	1.791	3.5795	4.75833	
452.1976387_MZ	C23H34NO6S_circa	Un	1.0	None	None	None	None	Provisional assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid                		None	None	None	4.86	4.835	3.051	3.16	4.2485	4.504	3.36533	4.63875	2.297	6.369	5.93933	3.40367	4.90067	3.8045	5.533	4.6705	3.65733	5.32067	
452.2373336_MZ	C23H34NO6S_circa	Un	1.0	None	None	None	None	Provisional assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid                		None	None	None	5.433	6.056	3.851	5.89533	4.75775	0.516	5.1725	6.765	5.77675	4.42533	5.0895	3.03933	4.48675	6.994	7.0375	3.613	2.03933	5.64225	
452.2828443_MZ	C23H34NO6S_circa	Un	1.0	None	None	None	None	Provisional assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid                		None	None	None	4.2355	5.548	4.0575	5.5	5.301	4.287	4.28725	5.33775	5.35933	5.628	3.91025	4.411	3.907	5.12425	4.36467	4.72233	4.198	4.48625	
452.3056194_MZ	C23H34NO6S_circa	Un	1.0	None	None	None	None	Provisional assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid                		None	None	None	7.169	7.006	6.371	6.537	6.35625	7.346	7.3395	7.5835	7.18025	5.63633	6.91725	6.4995	6.362	7.21175	6.71225	5.956	6.021	6.99	
452.3103383_MZ	C23H34NO6S_circa	Un	1.0	None	None	None	None	Provisional assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid                		None	None	None	9.721	8.04175	9.60875	10.5503	8.588	11.48	10.7902	10.4707	10.1283	9.39525	9.866	9.913	9.77475	10.3132	10.1	8.47075	9.18175	9.9645	
453.0868514_MZ	C23H34NO6S_circa	Un	1.0	None	None	None	None	Provisional assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.	20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid                		None	None	None	5.13275	5.13533	5.70475	4.2115	5.0395	5.939	3.97367	6.765	4.745	2.551	4.51875	3.42367	4.80475	8.113	5.5065	5.0885	
453.2192403_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	8.03425	8.8865	7.14875	7.95275	8.28325	8.0	7.7215	8.25425	8.19725	7.0785	8.8605	8.041	8.08425	8.89175	8.146	8.62275	8.93725	8.281	
453.2309131_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	3.8555	6.926	5.2855	4.63233	3.88467	2.971	4.179	3.799	4.2445	3.597	3.1195	5.3095	4.764	4.304	4.41533	3.524	5.002	2.9575	
453.2329944_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	6.94175	8.7645	9.89175	9.45575	10.736	5.437	10.5575	8.36375	9.28125	9.93325	6.699	7.96575	10.2115	6.82925	5.6985	9.1285	9.01725	5.12	
453.2538328_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.9265	4.79725	5.0925	5.18	4.55175	4.565	6.366	5.90675	6.22725	5.504	6.091	5.82	3.63775	6.0965	5.3475	5.3725	4.856	6.13775	
453.2569253_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.713	5.71667	5.74425	5.0135	6.11125	4.634	5.9045	5.9495	5.53625	5.59325	6.02825	4.871	5.22	5.4435	5.43267	4.88325	4.96825	6.0515	
453.2846597_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	2.836	4.214	1.633	4.09467	2.72625	3.54	3.79275	3.05033	3.01233	3.26	3.61867	4.2685	2.21267	2.964	2.93	
453.2891498_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	6.19467	7.1605	4.6785	6.45267	6.30367	6.348	6.43	6.4495	5.2915	6.393	5.3225	6.68133	5.36133	6.3635	6.14167	4.57567	4.133	6.1095	
453.2950744_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.923	4.17725	4.34375	3.58975	2.52875	5.415	3.2795	3.25825	3.515	2.674	4.264	4.62167	2.66075	5.29333	4.639	3.99733	3.06375	4.024	
453.2964969_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.45975	5.9315	4.36625	4.758	4.5515	6.89	2.44825	3.49025	4.7805	4.5265	4.19875	5.82267	3.86275	4.39175	5.1485	4.59525	5.93075	4.85925	
455.1717262_MZ	C17H21N4O9P	Un	1.0	None	None	None	None	Putative assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	3.516	5.164	4.075	6.385	2.78	3.054	3.179	3.891	4.053	5.688	3.4835	5.092	4.5205	4.787	7.18	
455.1832687_MZ	C17H21N4O9P	Un	1.0	None	None	None	None	Putative assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.10233	3.0035	3.56667	4.023	3.699	3.62467	4.471	3.0585	1.812	2.345	4.31775	2.4695	2.835	4.32433	4.53	1.765	
455.1905784_MZ	C17H21N4O9P	Un	1.0	None	None	None	None	Putative assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	7.4435	4.54867	9.1455	6.4845	4.6165	2.1375	3.4805	3.228	6.102	5.80067	7.523	4.093	2.387	4.19267	4.883	9.645	4.43467	
455.2110580_MZ	C17H21N4O9P	Un	1.0	None	None	None	None	Putative assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	6.579	0.0	4.63175	0.0	0.022	6.15725	0.6155	1.76433	7.37125	4.71825	0.429	0.035	0.379667	5.9585	9.5415	10.5437	
455.2459829_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.1075	6.0495	3.17775	4.2995	6.14325	5.399	3.0465	4.98975	3.99425	5.65667	5.548	3.99	0.1115	1.62733	6.46267	5.88275	2.5735	
455.2477981_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	6.33375	5.83925	7.4205	8.36025	9.63025	5.704	7.17675	5.517	4.64775	5.05225	2.976	5.4645	7.36425	2.85	3.374	4.83625	4.44125	4.634	
455.2514922_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	10.8713	10.7587	10.2618	10.9722	10.6528	11.11	11.0175	10.6935	11.144	10.8775	10.8905	10.9948	10.7957	10.823	10.616	11.3628	11.059	10.8255	
455.2590247_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	3.32475	2.326	2.8155	2.25175	2.564	1.352	3.21575	2.76233	4.2465	4.453	2.176	1.946	2.01333	3.0895	2.86933	2.364	3.1	3.39125	
455.2891750_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.4855	5.48267	2.3755	4.56733	3.54767	3.524	4.23367	5.411	4.837	4.071	4.40475	5.8275	5.67675	6.353	5.00533	6.254	3.6835	5.344	
455.3008627_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	3.883	3.568	5.187	3.315	4.593	4.87	2.354	4.4535	3.935	4.074	1.1	1.523	3.352	3.5475	4.688	2.643	3.76567	
455.3088986_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.7605	4.946	1.40067	3.7485	4.49867	3.837	4.323	4.45525	4.571	4.89	3.393	4.6715	3.069	4.82767	3.728	2.93433	4.3745	3.79375	
455.3108185_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	5.8545	5.651	4.459	5.027	5.62867	3.164	5.75933	5.62425	5.28167	4.5185	3.24875	4.86033	5.2675	4.6535	4.24033	5.164	5.342	4.02575	
455.3164592_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	9.4615	6.89867	4.079	8.1995	8.379	8.762	7.18	7.27867	8.4245	3.30775	9.228	6.70567	8.1585	8.718	10.1615	9.6345	4.38475	6.80233	
455.3168596_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	6.13733	5.19667	4.09775	7.741	4.36125	7.852	4.55067	5.96467	7.4	3.67333	7.571	9.3085	4.606	8.849	5.485	4.994	4.188	8.284	
456.2183606_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.99467	5.48725	5.16833	4.889	4.54833	5.621	4.33475	3.95933	4.004	3.558	3.56267	6.497	4.82033	4.227	5.11767	5.992	5.466	4.3895	
457.0634666_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.3265	4.4295	5.14	4.87433	4.451	3.205	4.3635	4.513	4.05	3.913	4.492	5.1205	2.879	3.67067	6.074	2.342	4.695	
457.1544622_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	1.405	1.995	0.007	3.959	1.16975	1.11233	4.816	2.197	4.8165	6.1535	5.466	0.42	6.38075	1.524	2.53367	
457.1596718_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.0495	4.076	2.9495	3.0215	2.64933	1.848	4.3375	2.904	2.285	4.126	5.60667	2.605	1.009	3.86433	3.92833	3.952	
457.1903641_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	2.892	3.19633	6.46425	5.8935	3.4935	3.095	2.1695	3.514	2.7315	3.126	1.607	4.428	3.417	2.38167	
457.1938467_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	5.1945	5.239	6.6225	5.902	5.518	5.034	5.40425	5.796	5.525	6.265	4.811	4.91267	6.546	4.837	5.791	5.22675	5.166	5.773	
457.1954995_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.672	5.414	5.67075	5.586	6.27225	5.051	5.99325	6.1665	5.695	5.43875	5.66675	6.24367	6.1115	5.91075	6.1315	5.42875	5.65625	5.52575	
457.1964344_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.88675	5.78233	6.9385	4.446	6.10775	7.024	6.566	6.06525	6.02375	5.54675	5.624	5.31667	6.01025	6.1795	5.193	5.304	5.5415	6.88967	
457.1966824_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	8.03075	7.6175	7.557	7.846	7.37925	8.527	6.425	6.856	6.642	7.43125	6.88425	7.72725	7.10975	6.7885	6.94525	8.1155	7.3045	6.662	
457.2003750_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	7.09575	6.83633	7.053	6.568	7.9645	6.676	6.90825	7.4375	6.80525	6.09225	6.44725	7.23775	6.294	6.87775	5.881	6.84425	6.939	6.4665	
457.2072733_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.625	1.7475	3.68	3.688	4.2835	5.39433	6.776	3.6825	3.016	3.683	6.24	3.279	3.85925	5.2505	5.1	3.793	5.472	
457.2262122_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	7.84925	7.78375	8.84775	5.21067	10.39	8.724	10.7192	9.93525	9.2325	9.40175	7.149	7.56375	7.9135	6.70125	7.5875	8.71	9.89925	8.496	
457.2284370_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	6.8985	4.881	5.43125	4.17067	4.581	4.202	6.6315	4.246	5.732	7.6955	7.04275	4.46333	3.4075	5.44025	7.24825	3.581	9.80075	11.0077	
457.2289432_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	6.19675	6.3225	6.48075	4.93875	8.45875	7.283	9.71075	8.42025	8.74375	7.29625	5.722	6.581	7.814	4.36375	5.75775	7.2	8.4115	7.93075	
457.2313745_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.26	5.3365	4.85825	5.559	5.20933	3.838	4.69433	4.425	4.99267	4.765	4.16725	4.98425	4.933	5.13525	4.86625	4.4475	5.092	4.45475	
457.2375192_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	6.90625	6.388	6.78975	7.18067	7.379	7.149	8.375	8.199	8.1165	6.432	8.17975	6.84125	5.858	8.0085	7.75625	7.441	7.03775	8.16875	
457.2443774_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	8.3295	7.73475	8.144	7.6505	8.251	8.153	9.34125	8.89625	8.8665	7.945	9.53025	8.59125	8.05125	9.28375	8.9505	8.78075	8.25475	9.2435	
457.2543327_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	7.5395	7.614	7.0375	5.64275	7.347	6.792	7.23425	6.2825	6.9425	7.35425	6.747	6.83675	5.75	7.14825	7.319	7.47875	7.4705	7.86825	
457.2557181_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	1.662	2.697	2.17367	2.071	1.92233	2.602	3.549	1.361	1.94067	1.4675	3.01767	1.8065	1.729	2.932	3.071	1.963	1.969	5.30933	
457.2937992_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	1.58	4.36233	2.63	3.00467	3.565	2.40925	2.7195	2.28933	3.579	2.481	3.68	4.619	2.9805	3.751	5.4465	2.361	5.4965	
457.3281138_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.4995	6.4885	3.48833	6.821	0.332	3.79575	7.497	7.4535	3.70733	6.044	3.93	0.329	7.7355	6.87733	3.625	1.34	8.8325	
457.3301394_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	7.378	8.2235	7.6235	6.135	2.849	5.848	6.4245	7.8	6.7685	4.8515	7.8085	6.546	3.685	6.6255	8.2295	5.522	7.108	7.25	
457.3314651_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	7.48267	8.3375	7.695	6.176	3.72067	7.628	7.753	6.352	4.489	2.53067	7.16533	7.501	5.5785	8.6655	6.782	4.52933	2.971	6.482	
457.3330326_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	8.498	7.926	6.773	6.7705	7.0105	6.428	7.0735	7.4495	6.355	5.4725	8.202	6.509	4.827	8.1185	8.157	4.396	7.3045	8.138	
459.1290914_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	3.629	3.219	4.64	5.3455	3.12533	5.8715	4.198	2.737	4.821	4.008	5.241	5.3195	0.038	5.9565	
459.1681108_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.91967	6.784	6.86875	4.88425	6.2475	6.694	6.4405	6.5765	6.473	5.99175	5.317	4.87725	6.9005	5.807	5.447	6.43575	7.10325	5.4635	
459.2079578_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.33675	4.19775	5.1195	4.502	7.15425	7.365	7.84925	7.239	7.63	6.907	5.90633	6.1345	5.50225	4.83233	5.6845	5.9895	5.24875	6.2815	
459.2240611_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.938	1.671	4.2535	4.278	6.949	3.9965	2.275	2.82733	4.0295	1.856	3.567	4.42067	4.832	5.30233	
459.2245559_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	7.317	6.60975	6.9745	5.931	7.458	3.503	9.36825	8.24	8.3485	6.816	8.38125	7.72325	7.4005	7.9485	8.32875	6.535	7.26325	8.2945	
459.2346576_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	6.05875	7.1205	6.494	5.8915	6.831	5.432	7.54425	7.41025	7.69375	5.658	7.6695	6.95075	6.40075	7.68	7.26475	7.09875	7.27525	7.40975	
459.2369808_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	6.606	4.05575	5.19467	2.0155	5.3615	5.057	6.887	5.5395	7.51625	6.34475	4.62267	6.4655	5.87375	3.8175	6.969	7.9595	6.01375	6.75	
459.2373305_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	3.09333	4.43	3.10733	1.412	4.96733	6.375	3.523	4.874	3.675	4.05233	3.85125	3.3115	4.644	3.80175	3.65	3.94067	4.994	
459.2486236_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	8.25275	7.71875	8.51425	7.944	8.266	7.416	8.92875	8.625	8.96525	7.85575	8.61275	8.3675	7.49675	8.73625	8.3465	8.42675	8.41525	8.60625	
459.2531511_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	8.4995	8.46175	8.78875	8.22225	8.72225	7.87	9.517	8.829	9.44	8.57125	9.00225	9.07475	8.26775	9.268	8.72925	9.244	8.88875	8.94025	
459.2609321_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	4.754	5.14775	5.0565	4.484	4.25875	6.968	5.527	5.16667	4.92767	3.79275	4.197	5.1	3.901	4.76825	4.12833	4.5275	4.49425	5.3605	
459.2616424_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	8.8245	9.35225	9.234	9.60325	9.04625	8.849	9.632	8.915	9.34725	9.69125	9.19425	9.733	9.2	9.1725	8.94225	9.9125	9.47025	9.163	
459.2720161_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	9.5955	9.51	9.2775	9.464	8.57075	10.309	8.569	9.34575	8.72825	8.63625	8.7485	9.67	8.39275	8.56225	9.35625	9.7245	9.22875	9.31725	
459.2723147_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	3.888	4.1345	3.22467	2.189	4.20075	3.604	5.8235	5.12625	7.035	4.8835	4.7435	3.702	3.066	4.25475	4.80625	5.38575	6.167	5.25125	
459.2729608_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	7.7935	7.1165	5.63775	5.174	6.68975	6.028	7.11425	7.34675	6.79825	6.87075	6.2175	7.362	7.0075	6.78275	7.3665	6.09125	6.36225	8.31725	
459.3294489_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	5.85	5.7405	2.83875	3.60067	4.46067	8.069	4.84175	4.93275	4.76825	5.788	4.17	5.16825	4.616	4.24925	3.0295	3.82433	3.2135	4.6075	
459.3481795_MZ	C17H21N4O9P_circa	Un	1.0	None	None	None	None	Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues.	Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate        		None	None	None	7.7345	6.321	5.448	4.975	4.891	4.157	5.2955	5.4525	6.0845	4.2235	8.336	5.972	5.4655	5.133	6.9095	4.3765	4.98	
460.1579801_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	5.103	4.1355	4.008	5.221	3.673	5.049	4.1945	4.6595	4.3005	3.99733	4.707	3.6435	4.409	3.54167	5.4445	4.1225	3.328	5.00433	
460.1988456_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	2.908	5.445	3.172	3.76	4.64633	4.666	4.288	3.80167	2.87567	4.6045	3.4385	4.817	4.29433	2.71267	3.169	3.571	5.0845	3.467	
460.2763559_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	4.4495	0.0915	2.44833	0.957333	2.82	3.054	2.6785	1.74575	3.362	1.163	4.46225	5.32433	0.115	2.413	3.428	0.439	3.06233	2.585	
461.1859229_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	4.5695	2.374	6.5215	4.32033	6.23375	4.08233	3.4365	1.9095	2.681	4.8485	3.4645	5.564	1.501	6.39633	
461.1866684_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	2.597	5.347	4.52067	5.5335	2.043	4.837	3.335	3.18125	1.638	5.1595	2.635	2.277	4.931	
461.2235690_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	6.052	6.567	5.44525	5.90533	7.05233	7.199	4.81475	6.51325	5.39725	5.77067	5.74075	6.22875	6.9395	6.495	5.8385	5.8615	5.062	6.15625	
461.2520846_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	3.6155	3.65067	2.65333	1.936	1.9575	4.336	5.85325	6.216	4.11775	4.44533	4.40767	3.336	1.6665	3.069	2.73775	5.16367	5.76633	6.011	
461.2528323_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	7.184	4.51775	5.883	6.14675	6.422	6.51125	6.49875	7.59825	7.02925	3.87725	7.04775	7.36875	3.27875	7.44925	8.238	6.783	6.08825	
461.2552582_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	3.782	3.571	2.402	1.561	3.96133	4.98925	5.02225	5.57175	4.12133	3.79875	4.294	4.55	3.3295	5.78967	4.54667	4.181	5.195	
461.2618949_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	10.7183	10.2055	10.4545	10.127	10.6475	10.565	11.0695	10.5808	11.3708	10.6687	10.8735	10.7832	10.3477	11.0118	10.771	11.2205	10.7572	10.9935	
461.3628731_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	6.8755	5.146	5.2855	4.4635	3.1505	4.265	5.677	4.5675	5.3815	3.9275	7.298	4.668	5.3355	3.243	5.4505	2.37	4.136	
462.2681204_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	5.452	5.889	4.839	3.1615	3.49567	6.768	5.2265	4.9505	5.24233	2.8745	4.84567	5.958	4.40333	4.835	5.25	4.256	5.527	3.826	
462.2831251_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	7.717	7.8925	8.464	7.28925	9.59375	8.601	9.10625	9.32	9.2245	8.41175	9.16475	7.84325	8.185	8.811	8.74	9.105	9.08475	9.002	
462.3703782_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	5.701	6.48	3.9235	4.304	2.695	3.606	5.109	4.377	4.637	5.281	6.7035	4.113	4.315	6.025	2.955	3.449	
463.2514218_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	4.92067	5.5785	4.16	5.6985	5.648	4.616	6.029	5.654	6.06775	5.251	5.165	4.6595	4.841	5.8865	4.839	5.36125	4.959	5.69875	
463.3041024_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	7.3695	8.75675	6.69575	7.61975	7.38925	8.125	8.16675	8.5425	8.98625	8.0815	8.50575	8.06825	8.326	8.1755	8.637	8.94925	8.669	8.49425	
463.3052265_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	7.14675	7.915	6.70875	7.12225	6.81375	8.736	6.039	7.528	6.8855	7.74225	7.71475	8.13175	7.719	7.437	8.19075	8.1725	7.3805	7.47025	
463.3060175_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	3.91067	4.23775	5.92067	3.503	5.25825	4.98075	5.78475	5.706	3.05875	5.3335	4.46775	4.04175	5.94075	5.72625	6.34425	6.23975	4.571	
463.3068756_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	6.87875	5.9535	4.28875	4.238	3.968	7.038	4.7275	7.30275	7.72275	6.992	6.47375	5.5505	4.12575	5.90033	3.94025	6.29933	6.15225	6.7405	
464.2659716_MZ	C26H43NO6	Un	1.0	None	None	None	None	Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	6.2065	5.701	4.9785	5.70633	6.59225	6.224	7.7335	7.37	8.14025	5.985	7.10125	6.96725	5.9265	7.0945	6.396	7.34025	6.897	7.32325	
465.1907558_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	6.15625	7.2595	7.1055	7.19275	7.399	8.544	7.23725	6.4815	6.5915	7.06875	7.08775	8.107	7.19	7.67375	6.6135	6.58925	6.27867	6.70025	
465.2012795_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	5.16367	6.43225	7.85575	5.77267	6.67575	4.457	7.56	6.4425	6.6775	6.502	7.296	4.95975	6.30775	6.816	5.99233	6.5205	6.46625	6.05	
465.2016956_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	8.832	8.29	10.7452	7.23175	8.2005	8.161	9.4325	8.17625	8.73375	8.9845	8.723	7.60575	9.09725	8.8445	6.62525	9.87225	9.36775	6.97825	
465.2017660_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	7.754	8.58975	8.52225	7.59075	8.9415	9.487	8.7125	8.37925	8.22425	8.48025	8.19075	7.7495	8.704	8.303	6.4425	9.76375	9.75525	7.10225	
465.3047060_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	8.69425	8.932	11.2997	6.85325	9.38675	12.496	9.042	10.4003	9.61	9.82833	9.05875	9.834	7.34975	10.3297	10.0003	11.7453	7.98475	11.0787	
465.3048189_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	8.90167	5.26025	5.73875	6.718	8.3015	7.37	5.03975	9.9815	5.92975	7.112	11.0187	8.9	6.865	6.71875	5.5825	9.358	7.953	6.555	
465.3179587_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	7.77025	8.09925	6.419	5.919	8.486	8.042	7.2575	8.6615	8.994	7.9235	7.19325	8.42975	7.90075	8.25925	7.842	8.6665	8.5445	7.992	
465.3183481_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	5.1445	5.08	4.0615	3.48	5.67575	4.471	5.76725	5.7705	6.10525	6.029	4.18933	5.06767	4.40475	4.2915	4.44325	5.72067	6.70325	5.20675	
465.3216672_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	11.2262	10.7452	9.66175	9.17725	9.9765	11.384	9.77375	11.878	12.728	11.11	11.3715	11.286	10.6462	10.6412	10.671	11.3488	11.3805	11.488	
465.3222583_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	6.27125	7.3635	7.9715	5.99	6.7825	8.367	5.97975	7.87325	8.2585	7.0205	7.83425	7.28275	6.44525	8.237	7.3105	8.27475	8.99675	7.37225	
466.2876225_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	7.95575	8.26825	9.947	7.525	9.129	9.308	9.769	9.801	9.477	8.07875	9.75775	8.776	8.30825	9.83625	9.5055	9.30725	8.94775	9.55425	
466.2883357_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	7.45567	6.8755	7.03075	7.56233	4.72825	4.884	8.9515	7.3945	7.40625	6.3895	7.254	5.29425	6.7175	7.50325	8.5195	4.46275	5.834	7.38075	
466.2923099_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	3.232	2.698	5.9135	3.662	3.529	6.2065	4.898	5.149	3.8295	5.754	3.703	4.68867	6.32	0.959	5.729	
466.3238044_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	2.7325	1.72567	1.73033	2.0915	5.822	3.942	4.041	3.30067	3.935	2.51433	2.50933	1.659	4.683	4.3845	2.44067	
466.3256343_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	4.023	3.034	1.901	0.003	3.395	2.82075	5.35825	4.96675	3.70067	5.175	3.19067	2.002	3.49733	0.031	4.567	4.82	2.545	
467.0178876_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	5.201	4.3695	5.8695	3.80167	3.033	5.3725	5.3345	3.12425	3.491	4.82	3.752	2.268	3.6155	5.262	4.741	
467.1866239_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	3.3445	3.3055	3.4775	3.6	4.11933	2.5485	3.9815	3.32967	3.432	3.8525	4.44967	4.428	3.511	3.946	3.2015	3.9205	4.12267	
467.2115892_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	1.049	3.77867	5.4475	2.41	5.738	4.2205	4.829	3.46425	5.27275	1.053	2.19867	4.27233	3.8735	2.577	4.67333	
467.2120523_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	2.646	4.22833	4.04067	3.522	6.17925	6.6545	2.604	5.067	4.025	3.0825	4.0	4.82175	4.7125	5.752	3.9985	5.7825	5.228	
467.2161049_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	12.1095	12.6187	14.6798	11.7773	12.52	14.285	13.156	12.31	12.7595	13.0705	12.0962	12.073	13.3267	12.515	10.8092	14.475	14.123	10.188	
467.2192177_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	5.4225	6.33525	5.6175	4.05325	6.51175	7.0755	6.5875	7.24075	6.46025	6.215	5.7175	6.7005	7.01375	5.5525	7.06475	7.36125	7.07775	
467.2481145_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	7.4515	9.8975	5.49967	8.3425	6.02233	7.883	7.499	6.3155	7.841	5.589	6.09667	8.582	7.14133	5.27267	6.84067	6.07167	7.194	6.1235	
467.2486539_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	5.5575	6.03225	5.62125	6.08675	7.80725	5.46475	5.815	5.39425	6.53175	4.76167	6.864	6.8565	4.79233	3.933	7.20425	6.4075	3.977	
467.2711625_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	4.465	4.0615	3.1755	3.424	3.07767	3.225	4.8705	4.40567	5.495	4.24375	4.44025	3.88175	3.56425	4.777	4.672	4.67767	4.53933	5.63375	
467.2886036_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	4.1345	2.7625	2.504	2.88733	3.69267	2.31	4.333	2.72525	3.382	4.3645	2.50725	3.025	1.905	3.85533	4.271	2.571	3.4285	3.42275	
467.3028026_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	4.778	4.413	3.106	2.78	6.933	3.3085	3.782	3.2	5.094	3.8335	3.46	4.741	
468.0283053_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	6.6325	6.2735	7.6315	7.48233	7.334	6.3565	5.3525	6.1145	6.817	5.5785	7.499	5.9845	7.04067	6.224	4.185	5.2075	
468.1281626_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	4.572	2.285	3.525	4.326	3.881	2.913	3.3775	4.9675	3.65067	4.335	3.52667	5.20267	4.164	4.88333	
468.1521183_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	3.6215	4.029	4.399	4.2275	3.96367	5.038	3.799	4.07967	3.89425	3.17575	3.25725	4.08067	3.4645	3.32525	3.75925	4.35533	2.81767	4.16625	
468.2146821_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	4.37167	5.54875	4.195	3.43125	6.0795	4.149	4.3315	3.63375	4.801	3.669	3.645	6.1265	4.5975	5.10975	4.47867	5.884	5.78633	5.5	
468.2150322_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	4.36733	6.32825	5.058	4.463	6.38075	3.887	4.77925	4.92067	5.76125	4.947	4.62125	6.84825	4.9215	6.2715	4.5815	6.03575	6.00625	4.7405	
468.2473878_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	3.147	5.631	0.774	6.154	3.05867	3.091	1.9535	2.54225	2.66733	2.348	3.79125	2.515	4.202	4.22	2.60833	6.55475	2.848	2.868	
468.2698448_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	4.49167	5.52	4.87325	4.54933	4.6265	3.93	4.73233	4.82275	5.38167	4.743	5.43933	4.2505	5.645	5.48567	4.97133	5.0435	3.34733	4.3825	
468.2940098_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	4.36275	2.50633	4.31875	4.943	6.17733	5.59775	3.651	4.69467	4.809	3.62275	4.852	3.496	5.598	4.85	4.71433	
468.3036111_MZ	C26H43NO6_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine	3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine                		None	None	None	10.6593	9.833	10.8135	10.8092	10.7362	11.29	11.3475	11.2673	11.5337	10.688	11.047	10.9172	10.4972	11.6628	11.0395	10.2647	10.2727	11.2428	
469.0355527_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	8.1995	8.2785	6.67033	9.407	4.7665	3.419	8.399	6.99925	7.822	8.6965	4.94	9.3515	5.88925	6.93175	8.144	6.0415	7.0185	
469.0811528_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	5.90767	4.70933	2.359	3.943	6.62633	5.681	3.797	5.472	4.36933	4.968	4.57333	5.85225	6.4765	4.11133	4.557	3.8865	4.42967	2.593	
469.2271934_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	8.52325	10.7017	11.092	11.0898	14.0253	7.444	12.1493	9.25125	10.9945	11.3837	8.473	7.51425	12.4948	9.1325	7.96625	10.0162	11.1728	7.13025	
469.2288136_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	5.958	8.478	8.083	8.202	10.0378	6.232	9.48775	7.53575	8.8895	8.91625	7.15925	6.46625	8.4425	7.68575	6.865	8.73075	9.2705	6.3925	
469.2413419_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	5.87425	7.3445	7.2535	6.02175	7.39575	4.462	7.8795	6.41175	7.343	6.98375	7.01175	6.99775	7.45325	7.23	7.01975	6.289	6.214	7.224	
469.2762765_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	5.48	6.26575	5.13467	5.56225	6.01125	5.621	6.508	5.968	6.608	5.924	6.3395	6.30425	6.02275	6.397	6.29267	6.78	6.32	6.7385	
469.2804641_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	3.924	4.76775	3.32	3.95575	4.956	4.801	6.29967	5.27675	6.3915	4.725	5.53975	5.88725	4.429	6.387	6.07075	5.99475	4.54467	6.21775	
469.2890347_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	3.895	3.14775	1.595	1.91625	2.179	5.953	1.97575	1.85725	1.212	1.82625	2.39967	5.752	0.51275	2.22475	2.7195	4.9465	3.99067	1.5675	
469.2931801_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	2.2305	4.4595	1.60475	3.42475	3.33925	6.6	2.219	3.001	2.16675	2.16775	3.593	6.7455	2.0815	2.5445	4.20475	5.821	3.43825	3.422	
469.2942524_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	5.7175	6.11875	4.641	5.614	4.11475	5.518	5.6685	6.1435	6.00925	4.8745	4.9565	5.97067	4.7165	5.5405	5.90925	3.5295	6.213	6.11525	
470.1434071_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	3.4245	2.498	3.332	3.68967	2.50133	3.69967	4.932	3.769	3.4935	5.7925	3.496	3.672	3.567	2.383	3.545	
470.1460743_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	5.333	5.527	3.9935	4.20133	6.343	4.70675	5.24375	5.315	6.1285	5.52533	5.6175	7.0575	5.79667	6.17733	4.7105	4.382	6.32375	
470.1977205_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	4.68867	5.18775	3.91325	4.68333	4.43733	5.411	4.37225	4.074	4.1605	3.86575	3.56425	4.2945	4.37667	3.30533	5.05967	5.31	4.60025	4.437	
470.2308983_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	4.731	3.2675	3.4705	2.51133	5.22	4.154	6.5875	6.4055	3.218	4.229	6.557	5.10275	6.2565	5.47967	5.4235	
470.2446714_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	1.412	5.0255	3.616	4.273	6.184	3.096	5.44975	4.3385	5.44025	4.76175	3.55467	3.34233	4.73525	4.2535	2.79675	5.24567	5.59425	3.43925	
470.2589811_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	6.6935	7.88525	7.6095	6.6945	8.14975	5.888	7.947	7.85775	8.0085	6.26925	8.142	7.4875	7.13575	8.242	8.40025	7.03525	6.885	8.41625	
470.2721207_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	4.73967	5.341	4.741	4.083	5.70867	4.674	5.29125	5.18225	5.20425	3.922	5.46767	3.987	5.4705	4.977	4.9855	5.472	4.74775	5.2025	
471.2078795_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	2.754	1.477	2.746	1.728	2.912	1.358	5.5105	7.31575	3.60033	4.30533	5.4265	0.9655	1.97725	2.8	3.36367	4.10233	5.40133	6.69125	
471.2410419_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	5.78225	5.72675	4.143	3.5605	7.52625	5.178	6.478	7.06125	6.49425	5.71275	4.83725	5.70225	5.26725	5.07367	5.9725	6.906	6.336	6.91425	
471.2419434_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	9.639	10.3278	10.301	11.1265	13.373	9.111	11.9115	9.4895	10.2192	10.7963	7.80775	8.6875	11.1683	8.322	8.427	9.90425	10.159	8.25075	
471.2423525_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	9.06075	11.5575	11.669	11.7998	14.1425	10.265	12.0905	10.8638	13.1615	13.5795	8.93	9.21875	12.4225	9.47575	8.55275	11.6575	12.3695	8.4095	
471.2424877_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	11.198	12.6993	12.619	13.5677	14.7002	10.358	13.124	11.726	12.015	13.1093	11.96	8.99975	13.967	11.701	7.236	10.494	12.3813	8.326	
471.2426261_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	7.41075	8.81375	9.41275	9.88825	12.2545	8.426	10.0905	9.55675	8.95925	9.16425	7.38975	8.0345	11.0363	7.425	7.91175	9.04625	9.10875	7.90875	
471.2511016_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	7.793	8.37075	7.51	7.12875	8.4065	7.437	8.3545	7.98975	8.42375	8.1395	8.071	8.18275	8.10775	8.56975	8.0185	8.19725	8.051	8.0775	
471.3021059_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	8.00275	8.158	8.3965	8.3835	8.444	8.746	8.49675	8.45625	8.622	8.30025	9.032	8.6025	7.97375	8.748	8.38625	9.03425	9.10575	8.281	
471.3051138_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	8.66275	8.08	8.224	7.77	8.601	8.723	8.47875	9.03975	8.72	7.8	8.766	9.071	8.1025	8.5355	7.82625	8.5535	8.79425	8.396	
471.3061026_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	3.973	3.68467	3.591	4.77567	3.5315	3.93925	3.56975	4.31067	5.3455	7.763	5.043	2.8095	4.407	5.09875	3.367	2.63767	5.03925	
471.3063786_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	4.22533	3.59925	2.82675	2.51875	2.884	4.31	2.96875	4.00275	2.252	1.29	4.608	6.2965	2.2335	3.851	4.978	4.00833	2.80875	5.55	
471.3079230_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	3.3335	6.313	3.244	4.87733	5.53467	6.448	3.84475	2.81575	3.4435	4.63833	4.176	3.60775	3.035	4.081	4.3425	3.84925	3.98	4.609	
471.3085521_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	5.503	4.46675	3.17875	3.92825	4.00575	7.122	3.201	4.23575	3.0285	3.765	7.411	5.90267	2.44475	7.522	4.74525	3.793	4.09325	5.147	
471.3091374_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	7.087	7.3685	4.565	6.79	5.0205	10.836	5.44375	7.1045	5.85875	5.59125	7.02825	8.2275	6.1375	7.13575	7.5095	7.88325	6.70825	8.09025	
471.3092233_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	5.80433	5.2525	4.218	4.67425	4.77825	7.282	3.9915	4.5835	3.76225	4.25975	5.23933	9.056	3.175	7.861	4.471	4.589	4.429	5.459	
471.3096261_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	5.13375	5.90025	4.39725	5.126	5.54575	9.035	5.929	5.8185	5.3185	4.438	7.838	6.748	4.136	4.96425	6.804	6.573	4.72475	6.00025	
471.3099898_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	4.16525	6.97067	2.618	4.41225	5.87433	8.952	3.286	4.906	3.50175	4.018	5.153	5.40925	8.2825	4.90275	4.6265	4.93625	4.66075	5.61025	
471.3104485_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	6.05275	8.10875	6.62425	6.44725	7.32125	8.513	8.01325	7.84125	8.03325	7.86325	6.915	7.27025	6.7755	6.31275	7.57075	7.48525	7.7455	7.481	
472.1609102_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	5.21725	6.98933	4.58075	5.654	6.8485	6.793	5.48275	6.42425	5.483	6.414	5.73875	7.22425	6.63025	6.65567	5.63033	4.95525	5.41933	6.276	
472.2426908_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	8.83875	9.36625	9.145	8.86767	9.69	9.231	10.0177	9.85575	9.612	8.8385	10.49	8.9515	8.49625	9.9835	10.246	9.255	9.75625	10.0147	
472.2808408_MZ	C22H30N6O4S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	4.7255	1.8025	6.587	4.112	2.467	4.399	2.44675	7.177	2.845	2.71367	0.4745	4.76	3.717	3.2825	1.03833	2.893	2.26267	
473.1473094_MZ	C22H30N6O4S	Un	1.0	None	None	None	None	Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	5.672	4.9855	6.632	3.5	4.89325	4.391	5.25825	5.13625	5.0305	5.011	4.30625	3.49933	5.60675	5.51325	2.64167	5.74525	6.7365	3.39233	
473.2252583_MZ	C22H30N6O4S	Un	1.0	None	None	None	None	Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	5.68875	5.654	6.9135	5.454	6.079	4.391	6.86025	6.36375	6.2975	6.7825	6.50175	4.49775	6.2345	6.6905	6.88	7.40175	6.85075	5.68825	
473.2270111_MZ	C22H30N6O4S	Un	1.0	None	None	None	None	Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	8.0595	7.45075	6.75975	5.84925	8.9475	8.336	9.50225	10.0112	9.1265	8.11625	7.75025	8.59425	8.75475	6.8925	8.56825	9.685	8.94175	9.53625	
473.2380360_MZ	C22H30N6O4S	Un	1.0	None	None	None	None	Putative assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	6.422	4.753	5.88233	5.593	5.09067	3.769	6.661	5.743	5.409	5.7595	5.7	4.7995	4.17167	5.21233	5.633	2.8275	5.454	4.59733	
473.2513300_MZ	C22H30N6O4S	Un	1.0	None	None	None	None	Putative assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra).	Caverta; Revatio; Sildenafil citrate; Viagra		None	None	None	7.6545	7.816	7.936	7.47525	6.6245	8.783	8.07175	7.56925	7.53425	7.3595	6.9545	8.41975	7.2015	7.0225	7.73275	7.9445	7.949	7.72475	
473.2637207_MZ	C26H46O6	Un	1.0	None	None	None	None	Putative assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	8.4015	7.4415	8.124	7.43575	8.283	8.564	9.48175	8.9345	9.2695	7.9385	8.9835	8.32725	7.7505	8.91125	8.47125	8.54075	8.3025	9.11	
473.2913947_MZ	C26H46O6	Un	1.0	None	None	None	None	27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	0.143	1.407	0.16	0.328	1.565	3.755	1.37025	3.1475	2.5275	4.58367	0.6945	0.445	1.85567	2.429	1.21	2.321	2.827	
473.3108130_MZ	C26H46O6	Un	1.0	None	None	None	None	27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	9.83875	9.98675	9.6105	9.62525	10.3235	10.329	10.127	9.99475	10.2448	10.0625	10.2845	10.382	9.86825	10.3212	9.97775	10.5885	10.4075	10.1108	
473.3198181_MZ	C26H46O6	Un	1.0	None	None	None	None	27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	4.544	4.43767	0.575	6.2065	1.84267	3.0965	3.98175	2.22975	2.59633	4.0535	6.1675	3.7595	5.719	4.681	1.7545	5.397	4.02275	
473.3214432_MZ	C26H46O6	Un	1.0	None	None	None	None	27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	2.77433	3.80533	0.47725	0.024	0.189	3.224	1.76375	3.51133	0.392	0.094	3.31167	1.9775	0.0113333	3.40567	5.3515	2.23775	1.91333	4.13367	
473.3229570_MZ	C26H46O6	Un	1.0	None	None	None	None	27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	3.214	2.715	7.982	4.07	5.632	2.038	4.2285	3.3205	3.466	0.011	0.186	6.314	
473.3230285_MZ	C26H46O6	Un	1.0	None	None	None	None	27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	2.49367	7.2025	1.849	3.2575	2.693	3.477	3.633	6.098	1.6	1.6845	4.13467	3.30625	4.5305	5.441	3.2805	3.1735	3.0575	5.03267	
473.3230505_MZ	C26H46O6	Un	1.0	None	None	None	None	27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	4.6605	3.48	5.331	4.161	9.4675	6.152	7.1725	3.0505	6.322	2.462	2.263	6.433	6.166	5.141	6.846	
473.3238693_MZ	C26H46O6	Un	1.0	None	None	None	None	27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	5.134	4.42975	2.9045	3.23325	2.06825	8.829	3.91625	4.549	3.48425	2.119	6.511	5.973	3.23925	4.9635	5.172	6.53433	3.40475	5.0485	
473.3239231_MZ	C26H46O6	Un	1.0	None	None	None	None	27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	4.01533	5.9165	4.431	4.741	1.88175	4.783	5.141	5.497	5.363	5.038	3.64533	5.7835	0.0255	4.9995	6.13	3.027	5.4	4.00267	
473.3249410_MZ	C26H46O6	Un	1.0	None	None	None	None	27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	4.556	7.3255	7.41433	6.01875	6.86025	4.537	4.44625	5.1405	6.54975	6.49425	8.04	4.36925	4.04675	7.8645	8.4175	6.5535	5.30775	8.1665	
475.0048145_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	7.3	6.6125	6.93125	6.34625	6.551	7.245	6.05675	7.233	5.976	6.30275	6.48825	7.165	5.90225	6.06425	6.87225	8.02	6.485	6.58775	
475.1607018_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	2.58	4.36833	4.64975	2.597	3.7375	3.912	4.551	3.902	4.43925	3.702	3.09775	4.02833	5.11133	3.1605	4.028	5.77733	5.55	3.912	
475.1664831_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	4.77933	4.807	6.2025	4.32433	4.41375	3.238	5.4215	4.8925	5.726	5.37	4.835	3.65975	5.78425	5.24275	3.43833	5.681	6.49725	3.555	
475.1709908_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	3.175	5.58	3.37067	3.619	4.75033	3.474	3.398	4.21775	5.26025	5.46733	5.36525	7.6705	6.276	3.53233	4.782	3.285	3.94	4.879	
475.1823131_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	1.063	7.537	1.9025	1.832	0.478	1.046	0.918	1.109	0.969667	0.4695	2.465	1.224	1.525	
475.1926650_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	5.41767	7.0605	5.815	4.7505	6.5075	6.05	6.1065	7.004	5.85033	6.09133	5.855	7.5165	6.969	5.54525	6.281	5.012	5.82775	5.7665	
475.2051020_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	6.6005	6.4185	3.439	4.207	4.232	5.385	3.405	2.757	2.456	4.1845	
475.2124599_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	3.159	2.673	4.95575	2.797	3.32133	0.613	4.31	3.62433	2.87467	3.17067	2.51667	3.537	3.538	3.02525	3.47525	2.842	2.77033	2.84625	
475.2199957_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	4.9345	3.101	4.672	2.9975	7.9915	7.97	5.218	2.493	3.932	4.449	5.363	3.395	5.635	4.98	5.556	
475.2399006_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	7.34125	8.1885	8.671	8.40725	8.5885	6.787	8.8625	8.66525	8.70475	8.47175	8.8485	8.1025	8.23025	8.9885	8.9435	9.22875	8.2465	8.73175	
475.2458509_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	3.84475	4.60633	4.69	2.741	6.126	5.458	6.623	5.47675	5.302	4.487	5.329	3.78775	5.808	4.49567	2.84425	4.421	4.83067	5.62125	
475.2546260_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	5.182	6.69	4.681	6.7515	4.592	3.021	3.5	3.9	4.408	4.3595	7.1055	4.2695	
475.2641628_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	4.8515	5.23967	4.562	3.7435	4.399	5.9815	3.93425	5.62725	5.61225	4.133	5.61333	3.44833	5.569	4.81	4.247	5.04367	6.9125	
475.2675044_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	4.79	5.036	2.54167	4.488	4.28433	4.73325	4.858	5.2535	4.399	4.767	5.97525	4.07675	5.81975	5.07475	4.10025	4.462	5.34675	
475.2677335_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	4.15975	5.57367	4.698	5.17775	3.62933	4.507	5.60975	4.64867	5.36525	5.9015	4.99675	5.84	4.988	4.998	5.10125	5.10467	4.633	5.863	
475.2678215_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	11.7343	11.0153	11.0235	10.595	10.1763	12.386	10.1987	11.494	10.4543	10.626	10.9152	12.034	10.1523	10.8682	11.1785	11.6125	10.7683	11.4528	
475.2681733_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	8.29825	7.99775	5.808	6.4165	7.0785	7.382	6.86825	7.41025	7.32925	6.8805	7.39675	8.68425	7.052	6.2755	7.4825	7.48475	6.6425	8.568	
475.2683034_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	9.61625	8.364	9.82225	9.04225	7.726	10.43	8.42875	8.64525	9.13675	9.05125	8.12575	9.8945	8.955	9.2145	8.8365	10.16	9.184	8.01625	
475.3187464_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	5.70325	7.106	6.7145	6.34175	7.3085	7.003	5.09625	5.86225	6.243	6.58825	6.97075	6.4895	5.5695	7.308	6.72575	7.229	7.10975	6.6085	
475.3328413_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	5.26425	5.93475	6.52675	5.87825	6.593	8.671	6.358	5.865	5.56525	5.201	6.202	5.62375	5.474	5.95175	5.52525	7.18675	7.513	6.28175	
475.3348424_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	8.419	7.4805	5.945	5.24775	4.5265	7.609	6.1005	5.49025	7.028	5.44625	6.31567	4.82267	4.95175	5.228	5.7915	4.278	4.388	4.43	
475.3351748_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	7.75675	9.22975	9.117	8.857	9.1135	8.545	7.20475	7.614	8.6835	8.88075	9.48325	8.43925	7.70425	9.617	9.37425	9.04025	8.832	9.1895	
475.3374753_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	7.19625	6.24925	6.68475	7.35767	6.42225	9.427	8.9075	8.061	8.30075	6.699	7.27225	5.66475	7.039	7.52875	6.733	7.0985	7.08575	7.63625	
475.3431997_MZ	C26H46O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684).	27-Norcholestane-3; 7; 12; 24; 25; 26-hexol                 		None	None	None	5.742	4.2105	4.9655	3.507	5.359	5.269	4.5415	3.989	5.095	5.111	6.571	4.7445	4.8165	3.79	4.942	3.481	4.329	
476.1818808_MZ	C20H25N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169).	5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate         		None	None	None	3.547	5.752	3.892	2.36	3.12633	4.061	2.123	2.815	5.09433	2.401	2.686	3.59	4.30625	3.368	6.12	
476.2236308_MZ	C20H25N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169).	5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate         		None	None	None	5.137	4.545	3.51467	3.9905	5.05033	2.95	3.68425	4.005	3.97	3.58725	2.5955	5.258	3.332	4.73825	4.043	3.397	3.798	
476.2539315_MZ	C20H25N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169).	5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate         		None	None	None	6.117	6.97733	6.86175	6.40067	6.90725	6.514	7.74175	7.531	7.758	6.87025	7.46375	6.38475	6.79425	7.82775	6.94575	6.21075	7.093	7.6615	
476.2725831_MZ	C20H25N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169).	5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate         		None	None	None	4.675	4.6225	4.6585	4.6545	3.35133	4.59775	4.1185	4.84725	4.79275	5.24867	5.704	4.05067	5.8695	4.54925	5.319	5.025	5.118	
476.2870212_MZ	C20H25N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169).	5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate         		None	None	None	9.8105	9.05325	9.98425	9.57425	10.0205	9.794	10.7937	10.4497	10.6427	10.1175	10.4202	10.3375	9.472	10.5107	10.2028	10.2353	9.60175	10.5595	
477.0307898_MZ	C20H25N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169).	5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate         		None	None	None	5.411	5.5445	6.586	6.52733	6.39	5.6585	5.692	5.566	5.7305	3.9305	6.3595	4.941	6.001	5.1035	1.551	3.5215	
477.2103704_MZ	C20H25N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169).	5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate         		None	None	None	5.344	5.839	5.96775	7.12967	6.40067	5.024	5.14467	5.7845	5.4625	6.74	6.2115	7.0765	6.95325	4.866	6.207	4.9495	4.46567	5.651	
477.2116456_MZ	C20H25N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169).	5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate         		None	None	None	5.382	4.3825	5.54875	4.98833	5.87233	4.0865	4.301	3.20867	5.806	6.04575	4.99967	6.3935	4.129	4.6	4.292	5.872	5.9055	
477.2299770_MZ	C20H25N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169).	5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate         		None	None	None	8.94	7.835	7.80525	7.5385	7.9695	7.914	9.05825	8.0345	9.401	9.178	8.10425	8.64575	8.562	7.99125	8.62325	9.486	8.592	8.66425	
477.2319011_MZ	C20H25N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169).	5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate         		None	None	None	7.59825	7.64425	7.86475	7.795	7.995	6.586	8.918	8.7825	9.2935	7.385	8.90425	8.00425	7.88375	9.18325	8.445	8.5685	8.153	8.75375	
477.2347610_MZ	C20H25N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169).	5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate         		None	None	None	6.69875	6.687	5.3475	6.23467	6.641	4.799	8.8095	7.1465	6.6085	5.2055	6.98425	5.78225	7.3385	6.911	8.30125	4.72325	5.65425	7.172	
477.2351795_MZ	C20H25N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169).	5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate         		None	None	None	3.535	0.945	1.961	3.504	3.8995	7.813	1.733	3.022	2.3255	4.578	3.015	3.885	6.188	4.5945	4.24633	
477.2617156_MZ	C20H25N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169).	5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate         		None	None	None	5.579	5.00367	6.54175	8.20333	7.33167	4.965	6.17125	6.9635	7.55675	5.60275	6.76675	4.39275	8.101	8.291	6.427	6.078	7.045	7.174	
477.2699495_MZ	C20H25N7O6_circa	Un	1.0	None	None	None	None	Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169).	5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate         		None	None	None	9.693	9.0935	8.17925	10.7993	8.33133	3.437	7.71725	8.29125	8.614	7.01625	7.3865	5.88675	9.23025	9.82725	7.31675	4.93225	5.02367	8.33225	
478.1140745_MZ	C20H25N7O6	Un	1.0	None	None	None	None	Putative assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169).	5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate         		None	None	None	4.5175	2.7	3.1565	4.062	1.2695	4.06	1.83	3.912	3.01933	3.794	4.30975	1.754	3.5145	3.303	4.6245	4.8555	
478.2287681_MZ	C20H25N7O6	Un	1.0	None	None	None	None	5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169).	5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate         		None	None	None	4.4525	5.12725	4.34975	4.60067	5.64525	5.7915	5.6705	5.78825	4.7265	5.96925	5.0645	5.27375	5.957	4.49775	5.74625	6.089	5.6245	
478.2773092_MZ	C23H46NO7P	Un	1.0	None	None	None	None	LysoPhosphatidylethanolamine with formula C23H46NO7P	(11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1)   		None	None	None	5.95	0.253	1.939	0.164	0.396	2.654	3.0805	0.141	0.0845	2.86067	0.836667	1.296	2.9715	0.097	0.7985	
478.2827228_MZ	C23H46NO7P	Un	1.0	None	None	None	None	LysoPhosphatidylethanolamine with formula C23H46NO7P	(11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1)   		None	None	None	6.92433	6.192	7.34525	7.584	6.4865	6.966	7.58725	6.9155	7.011	7.774	7.17775	6.7395	6.45775	7.43975	7.0605	7.06275	7.25075	7.26625	
478.2938803_MZ	C23H46NO7P	Un	1.0	None	None	None	None	LysoPhosphatidylethanolamine with formula C23H46NO7P	(11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1)   		None	None	None	4.2355	3.878	3.569	3.913	4.5655	4.87133	4.8885	2.1925	5.94	3.22867	2.092	5.8665	2.772	3.026	3.14275	5.0865	
478.3130956_MZ	C23H46NO7P	Un	1.0	None	None	None	None	LysoPhosphatidylethanolamine with formula C23H46NO7P	(11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1)   		None	None	None	2.1325	2.926	4.527	2.501	4.93	2.712	2.703	3.081	3.2285	4.569	2.593	2.667	4.2385	3.7355	
479.0278203_MZ	C23H46NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine with formula C23H46NO7P	(11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1)   		None	None	None	2.5485	6.529	6.3165	5.555	6.182	5.5595	5.334	4.398	5.866	5.871	6.222	6.039	5.47967	4.8235	3.342	
479.1891027_MZ	C23H46NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine with formula C23H46NO7P	(11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1)   		None	None	None	4.0515	4.19833	4.1195	6.20533	3.37633	4.331	3.426	4.645	3.28033	4.14	6.634	5.1225	4.55667	4.1295	5.2695	4.165	4.655	3.70633	
479.1958240_MZ	C23H46NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine with formula C23H46NO7P	(11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1)   		None	None	None	3.93367	3.55467	6.67825	3.9345	4.689	6.176	5.96367	5.63867	5.53667	5.10667	3.66467	6.22	5.63867	4.92567	3.772	6.58425	6.35333	1.264	
479.2253487_MZ	C23H46NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine with formula C23H46NO7P	(11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1)   		None	None	None	5.60225	6.11375	6.52975	7.11533	7.05825	4.853	7.40925	7.7175	7.6535	7.02433	7.10525	6.3615	6.7165	8.51575	6.17375	6.566	6.634	7.08125	
479.2263682_MZ	C23H46NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine with formula C23H46NO7P	(11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1)   		None	None	None	4.9085	3.79433	3.20775	4.6335	5.3665	4.866	5.729	5.417	5.56	3.089	5.35525	4.873	4.86025	5.21375	6.01475	4.56867	5.641	5.5705	
479.2444727_MZ	C23H46NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine with formula C23H46NO7P	(11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1)   		None	None	None	8.324	7.231	8.3105	7.67375	8.25475	7.162	9.32525	9.099	9.2725	6.56675	8.92	7.65975	8.1955	9.317	9.42975	7.446	8.1135	8.7515	
479.3013158_MZ	C23H46NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine with formula C23H46NO7P	(11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1)   		None	None	None	2.319	3.705	2.3385	3.534	3.898	4.77567	5.73025	4.71833	3.40967	2.706	2.354	6.552	1.666	3.42	3.89933	3.23425	
480.2795803_MZ	C25H38O9_circa	Un	1.0	None	None	None	None	Provisional assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide		None	None	None	8.624	7.65275	9.78825	9.939	7.899	8.669	9.10225	8.5665	9.40075	8.2345	8.90725	8.83225	8.669	8.439	8.367	9.32375	7.97475	8.7375	
480.3097008_MZ	C25H38O9_circa	Un	1.0	None	None	None	None	Provisional assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide		None	None	None	4.222	3.461	5.57425	4.9405	4.2015	4.825	5.068	4.14667	4.283	3.34333	6.831	1.926	3.986	1.928	3.71233	5.98033	4.54	
480.3099207_MZ	C25H38O9_circa	Un	1.0	None	None	None	None	Provisional assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide		None	None	None	2.863	3.181	2.623	3.6775	2.11	3.93125	3.529	3.546	3.444	4.7305	2.483	2.327	5.209	1.67	2.101	1.8415	3.67467	
481.2307031_MZ	C25H38O9	Un	1.0	None	None	None	None	11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide		None	None	None	5.06575	6.74333	8.75425	6.42667	7.7055	9.613	8.76775	7.99825	8.407	7.4485	7.40525	6.53025	8.34325	7.44375	6.0585	8.677	8.8945	6.82225	
481.2427335_MZ	C25H38O9	Un	1.0	None	None	None	None	11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide		None	None	None	6.079	5.37675	5.54675	5.914	5.6755	5.084	6.2275	6.43775	6.541	6.083	6.2545	4.894	6.26025	6.61975	6.08875	6.99075	5.523	6.7145	
481.2463721_MZ	C25H38O9	Un	1.0	None	None	None	None	11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide		None	None	None	2.21633	2.5725	3.61	3.35533	3.42033	2.19133	2.127	4.1815	3.05367	2.61633	2.29375	3.3015	3.77833	2.50667	3.03633	
481.2563276_MZ	C25H38O9	Un	1.0	None	None	None	None	11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide		None	None	None	8.495	8.12075	8.301	7.4505	8.57725	8.168	9.05675	8.54525	9.2105	7.912	8.53075	8.49275	7.62675	8.41675	8.13825	9.036	8.57575	8.46625	
481.2590331_MZ	C25H38O9	Un	1.0	None	None	None	None	11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide		None	None	None	7.56075	7.677	6.82825	7.6605	9.08775	7.916	7.0395	6.7935	7.08025	7.53225	7.7375	7.14525	7.58075	7.57225	7.076	8.3075	7.08225	7.24875	
481.3153135_MZ	C25H38O9	Un	1.0	None	None	None	None	Putative assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide		None	None	None	5.1625	4.52425	0.006	3.453	6.192	5.897	7.29075	8.2565	5.544	5.973	5.2135	4.58775	5.15967	5.30533	6.806	7.21633	6.03775	
481.3160102_MZ	C25H38O9	Un	1.0	None	None	None	None	Putative assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide		None	None	None	3.166	3.84	0.88	1.5775	1.272	3.015	4.294	4.64867	5.84	3.8495	4.508	3.0115	2.43125	3.88625	3.678	3.67133	5.456	3.865	
481.3163181_MZ	C25H38O9	Un	1.0	None	None	None	None	Putative assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide		None	None	None	4.756	3.559	2.66033	4.941	5.31567	6.1505	7.74125	5.26775	5.39375	4.401	4.70733	4.806	3.26267	5.908	6.11875	5.6545	
481.3168158_MZ	C25H38O9	Un	1.0	None	None	None	None	Putative assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide		None	None	None	5.64575	6.51775	5.00533	3.8855	5.563	7.072	6.211	8.231	9.2495	7.128	7.55425	6.761	6.11825	6.63925	5.6085	7.746	8.06025	7.27	
481.3169304_MZ	C25H38O9	Un	1.0	None	None	None	None	Putative assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide		None	None	None	3.405	5.196	4.168	2.628	4.7885	4.213	5.67525	4.81375	3.9645	5.97125	4.27267	4.30867	5.23025	5.7065	4.44875	4.737	5.7795	
481.3597272_MZ	C25H38O9	Un	1.0	None	None	None	None	Putative assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide		None	None	None	3.5995	4.462	0.931333	2.60933	2.57033	2.758	6.6685	3.60175	5.92025	3.257	3.90475	5.83075	2.1085	3.1225	2.82767	3.85133	3.74375	4.07675	
482.2299807_MZ	C9H16N3O14P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Cytidine 5'-(tetrahydrogen triphosphate) or CTP is a cytosine nucleotide containing three phosphate groups esterified to a ribose moiety at the 5' position. CTP is integral to the synthesis or mRNA, rRNA and tRNA through RNA polymerases. Cytidine triphosphate (CTP) is also critical to the synthesis of phosphatidylcholine via the enzyme CTP: phosphocholine cytidyltransferase. This reaction is the rate-limiting step in the synthesis of phosphatidylcholine.	5'-(Tetrahydrogen triphosphate) cytidine; 5'-CTP; CTP; Cytidine 3'-triphosphate; Cytidine 5'-(tetrahydrogen triphosphate); Cytidine 5'-triphosphate; Cytidine 5'-triphosphoric acid; Cytidine 5-Prime-Triphosphate; Cytidine mono; Cytidine mono(tetrahydrogen triphosphate) (ester); Cytidine Triphosphate; Cytidine-5'-triphosphate; Deoxycytosine triphosphate; H4ctp 		None	None	None	4.098	4.60633	4.465	1.907	5.02125	5.527	4.265	3.88475	4.01667	3.4185	6.447	4.214	4.80725	4.3275	4.098	5.463	4.999	
482.2342507_MZ	C9H16N3O14P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Cytidine 5'-(tetrahydrogen triphosphate) or CTP is a cytosine nucleotide containing three phosphate groups esterified to a ribose moiety at the 5' position. CTP is integral to the synthesis or mRNA, rRNA and tRNA through RNA polymerases. Cytidine triphosphate (CTP) is also critical to the synthesis of phosphatidylcholine via the enzyme CTP: phosphocholine cytidyltransferase. This reaction is the rate-limiting step in the synthesis of phosphatidylcholine.	5'-(Tetrahydrogen triphosphate) cytidine; 5'-CTP; CTP; Cytidine 3'-triphosphate; Cytidine 5'-(tetrahydrogen triphosphate); Cytidine 5'-triphosphate; Cytidine 5'-triphosphoric acid; Cytidine 5-Prime-Triphosphate; Cytidine mono; Cytidine mono(tetrahydrogen triphosphate) (ester); Cytidine Triphosphate; Cytidine-5'-triphosphate; Deoxycytosine triphosphate; H4ctp 		None	None	None	5.126	2.00867	3.43767	5.775	0.011	2.282	2.993	0.655	0.882	2.145	
482.2794281_MZ	C9H16N3O14P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Cytidine 5'-(tetrahydrogen triphosphate) or CTP is a cytosine nucleotide containing three phosphate groups esterified to a ribose moiety at the 5' position. CTP is integral to the synthesis or mRNA, rRNA and tRNA through RNA polymerases. Cytidine triphosphate (CTP) is also critical to the synthesis of phosphatidylcholine via the enzyme CTP: phosphocholine cytidyltransferase. This reaction is the rate-limiting step in the synthesis of phosphatidylcholine.	5'-(Tetrahydrogen triphosphate) cytidine; 5'-CTP; CTP; Cytidine 3'-triphosphate; Cytidine 5'-(tetrahydrogen triphosphate); Cytidine 5'-triphosphate; Cytidine 5'-triphosphoric acid; Cytidine 5-Prime-Triphosphate; Cytidine mono; Cytidine mono(tetrahydrogen triphosphate) (ester); Cytidine Triphosphate; Cytidine-5'-triphosphate; Deoxycytosine triphosphate; H4ctp 		None	None	None	4.66767	4.52433	3.2955	4.73633	4.82867	5.03833	4.37675	4.50267	4.253	4.582	3.96167	3.60567	3.052	4.122	4.41	3.945	3.82725	
482.2815950_MZ	C9H16N3O14P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Cytidine 5'-(tetrahydrogen triphosphate) or CTP is a cytosine nucleotide containing three phosphate groups esterified to a ribose moiety at the 5' position. CTP is integral to the synthesis or mRNA, rRNA and tRNA through RNA polymerases. Cytidine triphosphate (CTP) is also critical to the synthesis of phosphatidylcholine via the enzyme CTP: phosphocholine cytidyltransferase. This reaction is the rate-limiting step in the synthesis of phosphatidylcholine.	5'-(Tetrahydrogen triphosphate) cytidine; 5'-CTP; CTP; Cytidine 3'-triphosphate; Cytidine 5'-(tetrahydrogen triphosphate); Cytidine 5'-triphosphate; Cytidine 5'-triphosphoric acid; Cytidine 5-Prime-Triphosphate; Cytidine mono; Cytidine mono(tetrahydrogen triphosphate) (ester); Cytidine Triphosphate; Cytidine-5'-triphosphate; Deoxycytosine triphosphate; H4ctp 		None	None	None	4.6475	4.4245	3.82125	4.117	2.307	3.264	4.21775	3.7915	3.88775	4.5705	3.2915	3.6655	2.53325	4.78533	4.1445	2.3845	2.8675	3.497	
482.2820480_MZ	C9H16N3O14P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Cytidine 5'-(tetrahydrogen triphosphate) or CTP is a cytosine nucleotide containing three phosphate groups esterified to a ribose moiety at the 5' position. CTP is integral to the synthesis or mRNA, rRNA and tRNA through RNA polymerases. Cytidine triphosphate (CTP) is also critical to the synthesis of phosphatidylcholine via the enzyme CTP: phosphocholine cytidyltransferase. This reaction is the rate-limiting step in the synthesis of phosphatidylcholine.	5'-(Tetrahydrogen triphosphate) cytidine; 5'-CTP; CTP; Cytidine 3'-triphosphate; Cytidine 5'-(tetrahydrogen triphosphate); Cytidine 5'-triphosphate; Cytidine 5'-triphosphoric acid; Cytidine 5-Prime-Triphosphate; Cytidine mono; Cytidine mono(tetrahydrogen triphosphate) (ester); Cytidine Triphosphate; Cytidine-5'-triphosphate; Deoxycytosine triphosphate; H4ctp 		None	None	None	6.42425	5.15575	6.22725	6.395	4.8445	4.714	7.7725	7.176	7.127	5.80225	6.43625	5.871	5.9295	7.0675	6.37725	4.9565	5.5755	7.164	
483.1253965_MZ	C9H15N2O15P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia).	5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP  		None	None	None	5.7595	3.096	4.9865	3.3425	4.5555	5.639	3.1745	4.911	2.92	2.599	7.1735	2.9085	
483.1352876_MZ	C9H15N2O15P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia).	5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP  		None	None	None	6.874	4.378	8.653	7.8875	3.725	3.852	8.4385	6.815	3.149	5.4635	5.4705	4.161	2.7075	2.5335	8.9175	3.048	6.715	
483.2064074_MZ	C9H15N2O15P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia).	5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP  		None	None	None	7.79525	7.62325	7.27475	6.5565	8.4595	6.771	7.3305	8.397	6.96125	7.94225	7.77625	6.60225	6.761	7.4895	8.048	8.03725	8.72625	8.31875	
483.2069770_MZ	C9H15N2O15P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia).	5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP  		None	None	None	3.109	5.10725	5.18533	5.28367	7.189	7.531	5.51575	5.66025	5.915	5.70175	4.89425	7.0345	5.55925	5.4225	6.10125	8.0285	6.1005	
483.2079094_MZ	C9H15N2O15P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia).	5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP  		None	None	None	4.2545	5.19175	4.70833	3.74975	4.4645	2.41933	4.497	3.1145	3.71867	3.69433	4.33067	5.0555	3.35175	4.74925	5.902	3.863	3.50733	
483.2086946_MZ	C9H15N2O15P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia).	5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP  		None	None	None	6.3975	7.4345	4.58225	6.025	8.04075	5.839	6.86375	7.69	8.07875	7.13025	6.21425	5.511	7.30575	5.32475	4.69	7.599	6.946	6.47625	
483.2113695_MZ	C9H15N2O15P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia).	5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP  		None	None	None	4.1335	4.734	4.305	4.084	4.38367	5.19125	4.63975	5.19567	4.42467	5.16025	3.968	5.273	5.2	4.12925	3.834	4.4345	5.29175	
483.2198886_MZ	C9H15N2O15P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia).	5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP  		None	None	None	6.399	6.594	9.297	6.65633	7.784	7.941	9.23775	7.80075	7.80925	8.5855	8.2925	6.17	9.06075	8.53725	6.77225	7.31325	9.12725	7.281	
483.2571145_MZ	C9H15N2O15P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia).	5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP  		None	None	None	10.8835	10.971	10.056	10.4475	11.0632	10.215	11.7843	11.1698	11.9172	11.148	11.2615	11.5352	10.9928	11.5083	11.0723	11.5007	11.3673	11.305	
483.2596017_MZ	C9H15N2O15P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia).	5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP  		None	None	None	0.062	2.453	1.736	2.67867	4.151	5.274	6.66	3.15775	2.307	2.799	0.482	2.49175	3.958	1.015	5.1815	3.75933	3.69325	
483.3020591_MZ	C9H15N2O15P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia).	5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP  		None	None	None	5.224	3.53525	2.755	3.18933	4.02867	3.464	4.63775	2.668	4.043	2.45667	3.137	4.3835	2.904	3.8255	0.969	3.584	4.53575	2.1275	
484.2014349_MZ	C22H44NO7P	Un	1.0	None	None	None	None	Putative assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	5.284	4.375	5.835	4.7815	5.6785	5.648	4.94825	5.4055	4.8885	5.745	4.47625	5.367	5.26675	4.75667	4.9635	5.847	5.86333	5.33	
484.2453127_MZ	C22H44NO7P	Un	1.0	None	None	None	None	LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	3.645	3.15125	2.957	2.157	4.61575	3.675	4.5665	3.391	2.5855	3.2965	6.6945	2.919	4.30525	4.04633	3.73125	4.617	3.77167	
484.2497652_MZ	C22H44NO7P	Un	1.0	None	None	None	None	LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	7.53925	8.336	7.58025	7.472	8.32575	5.86	9.32625	8.27475	8.87425	7.877	8.2345	8.50425	8.3235	8.887	8.3355	8.24125	8.33925	8.7355	
484.2726904_MZ	C22H44NO7P	Un	1.0	None	None	None	None	LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	5.5795	4.4045	4.411	2.744	4.61075	7.157	5.403	5.921	6.9235	5.97	6.12967	4.795	5.486	4.668	5.42075	4.84175	4.671	4.89925	
484.2989382_MZ	C22H44NO7P	Un	1.0	None	None	None	None	LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	7.56175	6.529	7.67125	7.38875	8.081	5.496	9.888	8.12175	8.85675	7.39925	7.812	7.0255	7.55675	8.9575	8.77325	5.88725	6.911	8.044	
484.3009810_MZ	C22H44NO7P	Un	1.0	None	None	None	None	LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	8.155	7.6515	7.9355	8.12175	8.80133	8.791	10.3252	8.62725	9.34975	7.9735	7.37025	7.57875	8.30475	9.2865	8.5275	7.33825	8.064	8.712	
485.2215290_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	3.685	2.951	2.387	5.1615	6.37	6.065	4.8795	4.113	3.174	3.47625	4.4755	3.61733	3.41225	4.56067	5.02967	5.13167	
485.2217058_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	12.9248	13.318	13.3885	13.209	14.1047	11.215	12.7275	13.6302	12.5105	13.5835	13.5425	11.1967	13.9003	13.0483	11.1305	12.748	14.645	11.7758	
485.2218283_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	3.664	4.839	2.563	1.431	5.95975	2.718	5.805	5.16475	6.5985	4.52567	3.0205	4.8115	2.59075	3.9865	4.08233	6.26325	4.565	
485.2222020_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	10.6105	11.499	11.3685	12.0758	14.9408	10.542	12.6892	11.1827	12.0258	11.9955	11.6952	10.4788	14.7478	11.3947	10.2983	11.3077	11.7968	10.2225	
485.2250756_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	3.655	4.7245	1.917	4.33067	3.88033	3.353	4.4055	3.99075	3.582	4.186	4.54767	4.2385	5.208	3.25133	4.879	2.976	4.526	5.5095	
485.2325750_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	4.48	4.75175	5.328	4.957	5.01933	3.258	5.3505	5.6515	5.70375	5.1255	5.2355	5.14975	5.566	5.758	4.87475	4.37325	5.216	5.72825	
485.2828492_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	7.81025	7.854	7.74825	7.451	7.78075	8.234	8.328	8.194	8.664	7.946	8.1325	8.28675	7.89225	8.10725	7.77225	8.442	8.9435	8.108	
485.2866078_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	4.113	5.64375	2.6525	4.36075	5.314	7.146	5.241	5.48225	5.28025	4.774	5.55375	5.24825	5.20675	4.77475	5.2605	6.46425	5.68875	5.72825	
485.2866972_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	4.147	2.9335	0.264	4.071	4.29867	4.1	4.24275	4.35525	3.735	4.644	4.68733	3.57675	3.82	3.65267	4.49967	3.77667	3.18675	3.32275	
485.2873333_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	6.6215	2.59125	7.2405	4.64667	1.291	4.041	5.401	3.50275	2.368	3.566	3.77333	3.89567	1.977	4.55767	3.83925	1.69033	3.22933	2.757	
485.2898575_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	3.6525	5.865	4.372	2.7295	3.029	4.536	4.0535	5.352	5.937	3.538	2.784	3.4345	2.799	2.685	
485.3032581_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	6.207	5.645	6.549	6.83833	6.20025	5.703	8.75525	7.34175	7.7455	6.28525	6.4005	6.021	5.3605	7.7005	7.0325	4.1195	5.936	7.1515	
485.3100467_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	7.37725	6.64175	7.09275	7.724	7.13075	6.67	6.93825	7.50325	7.97425	7.0695	7.2065	7.15575	7.15225	7.8755	7.17975	7.0525	7.744	7.51475	
485.3231714_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	4.243	5.3245	6.889	6.0585	5.698	5.823	4.5	0.281	4.04367	3.53567	4.65167	5.784	0.093	4.371	5.7315	
485.3239428_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	4.9065	6.6315	2.9185	2.74	3.2705	3.437	1.9295	5.705	2.50533	3.197	2.767	5.1665	4.727	3.621	2.39733	3.591	7.183	4.569	
485.3239794_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	5.09	4.5375	8.1095	6.8635	1.821	6.001	4.69933	1.516	3.126	5.535	3.645	0.945	6.5385	5.2465	4.41	5.543	
485.3251980_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	4.149	6.626	3.23525	4.673	2.21167	3.8225	4.411	3.3895	4.3705	4.3885	2.0715	2.2385	5.864	2.731	4.847	3.888	
485.3261773_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	7.8795	7.606	7.085	5.519	7.182	6.2495	7.9555	6.6275	5.325	8.033	7.6025	3.2745	6.8	9.31	6.375	8.086	7.853	
485.3268433_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	6.898	5.7075	0.013	0.0015	6.3615	3.602	3.278	2.617	5.284	2.339	3.122	
486.2283223_MZ	C22H44NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0)         		None	None	None	9.96925	9.2145	9.02	9.5095	9.96	8.618	10.4385	9.96675	10.3322	9.703	10.2198	10.2185	9.804	10.4785	10.3588	8.96525	9.4975	10.5837	
487.2362548_MZ	C11H20O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	12.1295	14.216	13.7413	14.3472	16.0745	14.458	14.6645	14.051	15.443	15.7563	11.8667	11.9235	15.4873	12.004	12.1403	13.3503	14.2332	10.902	
487.2368774_MZ	C11H20O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	16.1577	16.9298	15.9202	16.6185	16.6702	14.357	15.559	16.512	15.2782	16.631	16.8563	14.5758	17.0893	16.4702	13.747	15.5527	17.1073	14.242	
487.2371352_MZ	C11H20O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	3.608	4.05667	3.9485	3.35267	7.15175	3.185	5.85975	6.267	6.8855	5.7975	5.08833	4.886	6.66325	5.789	4.27867	6.6475	6.125	6.7745	
487.2951290_MZ	C11H20O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	10.1938	10.7087	9.65025	9.81725	10.7673	10.172	10.5775	10.227	10.9245	10.3228	10.417	10.7145	10.1725	10.7218	10.1322	10.859	10.8805	10.4115	
487.2993951_MZ	C11H20O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	4.299	6.829	3.376	5.097	5.02567	2.341	5.103	4.129	4.1445	4.908	6.795	4.698	3.603	5.9125	4.682	6.0895	4.83533	6.09133	
487.3011685_MZ	C11H20O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	4.774	8.1935	2.552	5.10375	4.694	5.551	4.79375	4.74425	5.5215	3.4905	5.841	7.199	4.791	3.87625	5.221	5.99625	5.478	6.44533	
487.3021265_MZ	C11H20O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	3.474	2.6875	3.644	4.428	1.246	1.795	3.453	3.75067	3.65033	6.5835	3.846	4.36467	4.305	6.313	3.017	3.241	3.56533	
487.3022933_MZ	C11H20O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	5.3605	5.24033	0.89	2.94833	5.1735	5.817	3.99725	4.10825	3.69425	3.915	5.35433	7.0795	2.95025	4.0635	3.90025	4.0525	4.7195	5.05467	
487.3038519_MZ	C11H20O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	6.267	5.852	3.539	6.5555	5.56925	8.987	5.49225	6.09175	5.80525	5.75433	5.72775	6.94067	6.3895	6.40375	5.53325	7.1355	5.818	6.5865	
487.3046000_MZ	C11H20O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	6.0335	7.855	6.519	5.574	8.093	6.655	5.747	4.69233	5.2345	6.142	8.1345	6.7705	4.5065	4.28867	6.9455	7.714	7.358	5.16433	
487.3326942_MZ	C11H20O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	3.34667	4.2565	5.864	4.738	3.291	3.8885	4.3255	2.816	2.035	6.6265	5.6255	1.547	6.15	6.6235	3.6235	5.47	6.1105	
487.3377537_MZ	C11H20O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	5.6765	2.8345	6.836	0.992	2.413	6.861	3.34767	0.323	1.9	0.8175	1.1535	1.35033	4.087	2.3495	0.951	3.783	
487.3411640_MZ	C11H20O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	5.91333	4.67867	5.08667	5.76833	5.512	6.29	4.4045	5.87375	4.267	7.1325	4.981	3.47225	5.055	4.86275	5.02633	4.03733	2.99275	4.821	
487.3543172_MZ	C11H20O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	0.741	2.9255	2.943	0.166	4.529	3.556	8.704	0.512	0.117	5.345	2.555	3.909	1.843	
488.1814547_MZ	C11H20O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	3.892	2.9515	3.623	4.781	3.90933	2.8375	4.82925	1.613	2.6865	2.24167	2.868	3.728	2.092	2.379	4.2865	4.686	2.6985	
488.2282715_MZ	C11H20O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	4.9785	4.94675	6.21967	5.30367	5.674	5.48875	5.7335	5.94733	5.725	6.761	3.8165	6.0735	5.21675	5.93767	4.74667	5.7065	5.3435	
488.2748898_MZ	C11H20O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	2.6655	6.3245	4.466	5.2345	5.74725	4.163	6.7815	4.405	6.37625	4.271	5.628	3.56	5.44025	6.50425	5.03733	5.31433	4.2245	6.96075	
488.3105481_MZ	C11H20O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	2.40475	2.30125	0.83025	1.349	1.45433	4.252	1.66933	2.87075	1.23	0.5605	3.24033	2.492	0.661	2.179	3.23467	2.25575	1.6945	2.56075	
488.3113506_MZ	C11H20O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	2.09267	3.76667	0.888	1.2105	0.071	1.788	2.708	0.276	2.008	4.095	2.8775	2.41	2.839	1.53633	2.4125	2.63975	
489.1630244_MZ	C11H20O16P2	Un	1.0	None	None	None	None	Putative assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.	1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate		None	None	None	3.3	1.603	2.195	4.9515	4.136	3.9725	3.9405	3.9325	4.041	4.464	4.057	5.6315	3.19	4.838	4.1865	4.8615	
489.1863072_MZ	C30H46O4	Un	1.0	None	None	None	None	Putative assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	8.42725	8.10075	5.72	4.282	8.55675	9.782	7.4605	8.63325	8.7515	6.75925	8.32525	7.895	8.12225	6.0885	6.6735	9.22075	7.8845	8.01175	
489.2337558_MZ	C30H46O4	Un	1.0	None	None	None	None	Putative assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	5.7155	6.0475	5.80267	5.0985	4.829	5.901	5.7675	5.12	4.90133	5.7	3.87733	5.49425	5.889	5.46033	4.6215	4.45533	6.8755	
489.2487811_MZ	C30H46O4	Un	1.0	None	None	None	None	Putative assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	6.10025	5.48067	4.0915	3.57	4.74567	4.285	6.36475	6.15525	6.4235	6.0785	4.999	4.551	3.56925	5.7465	4.484	5.00275	4.904	6.5895	
489.2527044_MZ	C30H46O4	Un	1.0	None	None	None	None	Putative assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	2.7945	4.5565	3.0705	3.45133	4.427	3.088	3.90975	3.06675	3.45375	3.8855	4.5	3.7395	2.346	4.4	3.821	3.413	3.3685	3.31475	
489.2536536_MZ	C30H46O4	Un	1.0	None	None	None	None	Putative assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	6.2885	4.36	4.83825	3.23867	3.82367	2.854	4.86625	3.819	4.28533	6.32725	5.46175	4.18233	6.83525	3.38967	4.73133	3.0365	3.33875	5.02525	
489.2601792_MZ	C30H46O4	Un	1.0	None	None	None	None	Putative assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	5.605	7.13	6.31167	7.802	6.53567	3.48	5.721	6.49725	7.71767	6.9035	6.223	4.74433	7.67975	7.6245	5.72733	4.95767	5.7815	6.8205	
489.2897246_MZ	C30H46O4	Un	1.0	None	None	None	None	Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	4.23567	4.892	4.2245	4.72333	3.64825	4.186	5.03275	5.2255	5.1475	4.48133	4.71575	4.24775	4.42933	5.17225	4.57675	4.69375	4.9225	4.7405	
489.3125153_MZ	C30H46O4	Un	1.0	None	None	None	None	Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	3.9715	6.422	3.25433	4.676	4.285	2.986	4.541	3.387	4.29867	5.8495	4.4095	3.97	4.082	6.34	6.141	5.13567	4.2025	5.82833	
489.3139211_MZ	C30H46O4	Un	1.0	None	None	None	None	Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	2.74	6.1105	2.284	1.83067	4.797	2.729	3.42	0.775667	2.337	3.8755	3.976	0.2305	2.308	2.359	5.011	1.903	2.97	
489.3141781_MZ	C30H46O4	Un	1.0	None	None	None	None	Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	9.6735	10.4465	9.9015	9.65225	9.988	10.202	9.9725	10.0615	10.5173	9.904	9.95625	9.89925	9.48975	10.4222	10.0188	10.4333	10.8108	10.0618	
489.3185257_MZ	C30H46O4	Un	1.0	None	None	None	None	Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	12.1482	12.308	10.9312	11.4493	11.6365	12.376	11.5107	11.8108	12.955	12.3313	11.9155	12.2063	11.9692	11.9628	11.4102	12.297	12.4473	11.8385	
489.3189241_MZ	C30H46O4	Un	1.0	None	None	None	None	Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	4.341	5.295	3.369	6.123	2.917	2.15467	4.172	4.8915	4.689	6.7485	4.913	5.4135	6.939	7.32	3.3295	4.659	6.428	
489.3211353_MZ	C30H46O4	Un	1.0	None	None	None	None	Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	3.5815	5.2835	1.56325	3.454	2.806	0.877	2.4455	4.671	7.731	4.463	5.565	4.7075	4.637	3.056	3.423	4.90767	
489.3224437_MZ	C30H46O4	Un	1.0	None	None	None	None	Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	2.8895	2.812	2.248	3.6935	3.7775	6.305	2.362	4.217	4.118	5.705	5.192	
489.3225573_MZ	C30H46O4	Un	1.0	None	None	None	None	Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	3.705	6.269	5.361	5.649	3.845	4.6005	3.4785	7.215	4.7065	2.165	5.26	5.677	5.989	5.506	6.2165	
490.2814972_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	5.92075	4.549	6.31275	7.04967	6.091	3.731	5.6175	6.6155	5.72275	6.1245	6.477	4.68567	5.75275	6.2255	6.9185	4.84575	4.12575	6.53525	
490.3190937_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	6.5165	6.49525	3.365	6.1875	6.65625	7.77	6.31175	7.313	7.39475	5.96425	6.98175	7.44625	6.9675	7.29425	6.0785	7.59675	7.1155	7.23725	
491.1958964_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	7.87875	7.429	4.95475	4.47967	7.94325	8.928	6.52225	7.796	8.07525	6.5395	7.65375	7.35875	7.74275	5.74875	6.54675	8.4695	6.711	7.428	
491.2107459_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	6.514	5.95975	5.788	5.851	5.534	6.685	5.6285	6.10975	5.613	5.1065	5.34575	5.96525	5.12867	5.2045	6.4545	5.7145	5.566	6.26725	
491.2160206_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	4.68	4.282	3.35633	5.0385	3.812	4.034	5.008	4.36267	3.52933	4.123	3.99733	3.5515	5.4735	5.05133	5.139	4.302	3.2735	4.8525	
491.2458334_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	6.365	6.41367	6.5155	5.91175	6.9705	5.376	7.42	7.33925	7.4295	6.61667	7.45725	6.13533	5.78375	7.753	6.98325	6.124	6.26375	7.73225	
491.2470441_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	7.182	2.32867	6.315	6.789	3.4505	6.056	4.35325	4.82025	5.432	6.429	0.989	6.246	4.0275	5.67667	2.177	4.50567	5.649	
491.2490597_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	4.4055	4.94425	5.89075	4.467	5.9255	5.36	5.88025	5.09525	4.37525	5.6385	3.56233	4.854	5.63225	5.66225	4.5995	5.16567	5.471	
491.2542860_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	5.00475	5.69325	5.043	5.49267	6.326	5.222	6.01875	5.85775	6.631	5.4695	6.1875	5.10175	4.863	6.3395	5.68525	4.56475	6.009	6.414	
491.2588538_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	6.77225	6.30375	4.53025	7.12725	6.152	6.346	7.22225	6.81925	7.68575	7.18275	6.941	7.208	6.71175	8.0605	6.759	6.39175	7.2135	7.21525	
491.2627269_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	4.13	4.0705	2.115	2.979	5.527	4.81167	5.79775	5.42075	4.0945	5.254	3.787	3.30975	3.7115	4.179	4.764	3.33767	4.37725	
491.2632107_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	7.81175	6.7805	7.7665	5.99775	6.087	7.087	7.93725	7.0695	8.396	8.3555	6.4325	6.9785	7.70125	6.171	6.1765	7.3055	7.6085	7.58875	
491.2634125_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	5.89333	5.979	4.85733	6.17033	5.18433	5.5255	6.019	5.6995	6.026	4.999	4.61675	5.38725	5.75575	6.232	2.0665	4.03875	5.94125	
491.2655751_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	6.02	6.50275	4.31375	5.58875	6.75933	7.023	8.25075	7.7075	7.91775	6.684	7.2455	6.676	6.16725	6.556	6.406	7.25425	5.8545	7.27225	
491.2679014_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	5.20125	5.541	5.376	5.619	5.11	5.472	4.92575	6.06225	5.85833	5.7685	6.06367	5.1435	5.21625	6.00033	6.0125	3.1985	2.998	5.82575	
491.2808692_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	9.13125	8.225	8.5265	7.366	9.18	8.997	10.0218	9.648	9.4805	8.51275	8.77975	9.81775	8.25875	9.155	9.464	9.55175	9.05025	9.63625	
491.2973680_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	4.43233	5.1645	4.03675	4.07067	5.31125	4.563	5.013	4.69825	5.156	4.776	5.234	4.9575	4.838	4.9665	4.6005	4.63425	5.215	5.03275	
491.3148806_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	3.698	4.85225	4.19325	3.57233	5.43325	1.067	4.70725	3.83425	4.69825	4.21	3.9675	3.801	2.13875	5.30125	4.74575	5.092	5.73275	4.896	
491.3297569_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	6.17675	8.333	6.88875	4.84733	8.27475	7.34	6.561	6.772	7.493	8.11025	7.149	6.41925	5.9665	7.697	7.3725	7.79125	8.83925	7.742	
491.3300632_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	2.233	3.7285	4.78033	2.407	5.174	3.24333	1.24375	1.98033	1.8595	2.90267	1.878	2.13625	4.72075	4.78775	2.41	4.0635	4.51575	
491.3321230_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	4.4945	6.04325	4.262	2.63825	5.82175	4.267	4.206	5.167	5.4825	5.2875	6.014	5.45375	3.55775	5.56125	4.48975	6.51625	6.5935	5.39625	
492.1966948_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	4.9425	5.542	4.27375	4.80467	5.04025	3.894	4.8405	5.42375	5.51675	4.7285	5.6905	4.92975	5.17975	5.987	4.827	5.59975	5.7585	5.45825	
492.2560962_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	6.42625	6.00325	4.99525	5.855	6.2195	5.966	6.596	6.3975	6.8695	6.156	6.6655	7.10925	5.89925	6.36375	6.2095	6.41575	5.86375	6.50625	
492.2791887_MZ	C30H46O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia).	18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid 		None	None	None	5.073	4.144	4.35033	4.054	4.07433	5.184	4.94933	4.50075	5.24433	5.416	4.0545	2.967	4.28125	6.0325	5.2255	3.647	4.592	4.82467	
492.3477869_MZ	C21H36N8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	2.507	3.70367	2.677	4.423	5.939	2.041	2.044	4.238	5.321	2.178	2.535	2.366	4.319	3.2485	
493.2015369_MZ	C21H36N8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	7.804	5.64825	5.854	5.4345	3.739	8.176	6.22633	5.211	6.47875	3.39925	6.09567	7.20133	5.80325	7.16233	8.072	7.13567	5.8215	
493.2249505_MZ	C21H36N8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	7.02567	8.242	4.93025	8.78475	8.10775	3.881	6.15775	7.32533	5.367	6.42425	7.35	4.7825	8.5375	6.9585	4.288	5.2215	6.8295	5.3905	
493.2381075_MZ	C21H36N8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	6.51533	6.594	6.14975	6.73267	7.86975	6.944	8.193	8.115	7.90075	6.5325	8.43525	6.18825	6.61025	7.98075	7.409	6.8095	6.626	8.0975	
493.2499689_MZ	C21H36N8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	10.5518	10.3673	9.87175	10.486	10.4952	10.243	11.6477	10.9537	11.5542	11.145	10.9685	10.5843	10.5605	10.9075	10.6388	10.4543	10.3173	11.231	
493.2772966_MZ	C21H36N8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	4.245	4.5225	3.86	6.10475	4.72	1.182	4.301	2.2575	4.5995	4.1335	3.542	5.21667	3.88933	3.241	4.69	3.078	2.966	
494.2115308_MZ	C21H36N8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	5.74775	7.554	4.98525	8.01825	8.01225	6.726	5.016	6.277	7.773	7.70967	6.93975	7.5555	7.47375	7.41975	6.30375	7.055	8.03425	7.71525	
494.2320307_MZ	C21H36N8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	6.0615	7.83675	5.58725	6.322	7.42625	6.666	8.22125	7.957	7.915	6.59833	8.55275	6.28675	6.91275	8.2135	8.16075	7.8485	7.745	8.05775	
494.2378197_MZ	C21H36N8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	2.395	2.79	2.69975	3.3295	5.45533	5.49667	4.124	3.89767	3.8955	3.15	4.578	4.7025	4.9175	4.04425	4.124	4.726	4.45725	
494.2890614_MZ	C21H36N8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	6.6145	6.4955	5.695	4.7285	3.277	6.2855	5.2175	5.4315	5.721	5.78367	4.827	3.8405	5.02567	8.218	4.7665	5.95667	
494.2995368_MZ	C21H36N8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	8.80125	8.502	8.21725	8.2595	8.612	9.232	9.473	9.2505	9.205	8.892	8.96725	8.91725	8.18875	9.10225	9.07775	8.583	8.46225	9.3015	
495.1828367_MZ	C21H36N8O6	Un	1.0	None	None	None	None	Putative assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	3.69725	4.0385	3.309	4.98267	1.01	4.866	3.942	5.0875	4.61	3.899	6.10433	4.50267	3.5035	4.227	7.02267	5.49925	5.026	2.883	
495.1940198_MZ	C21H36N8O6	Un	1.0	None	None	None	None	Putative assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	7.6875	4.275	2.56	2.7825	3.852	2.4315	1.92767	2.931	1.8475	3.75	4.024	3.133	1.939	2.588	3.187	1.837	
495.2296603_MZ	C21H36N8O6	Un	1.0	None	None	None	None	Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	3.963	5.01075	4.39367	4.3505	5.73067	5.682	5.08725	5.3575	4.1685	4.7505	5.6845	5.0505	5.47275	5.17275	5.36325	4.81967	3.49433	5.687	
495.2710939_MZ	C21H36N8O6	Un	1.0	None	None	None	None	Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	9.6825	9.3935	9.439	10.0125	9.8905	9.754	10.515	10.018	10.731	10.4415	10.059	10.1535	10.2425	10.1728	9.9475	10.6093	10.2653	10.304	
495.2965631_MZ	C21H36N8O6	Un	1.0	None	None	None	None	Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	3.81933	6.634	3.114	2.514	3.19767	3.055	2.081	1.254	2.344	2.19	2.658	3.4055	2.284	3.82	4.46333	
495.2969964_MZ	C21H36N8O6	Un	1.0	None	None	None	None	Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	9.901	4.5945	9.00133	12.343	3.35133	9.379	8.8875	11.5857	9.588	6.61575	6.19533	8.68833	13.0365	5.933	9.9225	12.772	5.708	6.36775	
496.2390375_MZ	C21H36N8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	4.605	4.9125	3.41267	5.6065	2.5295	5.7215	4.479	4.061	5.9665	4.52467	4.962	5.4075	4.07733	6.031	3.443	3.541	4.9115	
496.2649747_MZ	C21H36N8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	5.56025	5.921	5.57625	6.029	6.9475	6.504	6.56725	6.52475	7.046	6.28	6.5365	7.0825	6.15675	6.47525	5.854	6.8995	6.14	6.56325	
496.2747321_MZ	C21H36N8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	8.2925	9.60025	9.61775	8.531	9.5465	8.401	9.84275	9.4155	9.96925	9.35075	9.47275	8.578	7.96325	9.84925	8.8675	9.314	9.91725	9.7055	
496.2813692_MZ	C21H36N8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	5.38	5.74225	5.228	5.433	5.8935	4.131	5.49875	5.8755	6.157	5.26833	5.34125	5.14567	4.634	5.57	5.51267	5.209	5.687	5.87775	
496.2985825_MZ	C21H36N8O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249).	APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine		None	None	None	7.89275	7.892	7.56475	8.455	7.5685	7.713	9.352	8.72825	9.16625	7.82	8.66675	8.0645	7.43175	8.50625	7.92075	8.11975	7.57625	8.704	
497.2665851_MZ	C26H45NO6S_circa	Un	1.0	None	None	None	None	Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid	12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid		None	None	None	11.144	10.5092	11.2615	11.6862	11.336	11.244	11.852	11.474	12.3197	10.7872	11.608	11.448	11.1515	11.7292	10.9137	11.7205	10.9078	11.6597	
497.3477343_MZ	C26H45NO6S_circa	Un	1.0	None	None	None	None	Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid	12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid		None	None	None	3.002	2.679	6.643	3.76667	6.416	3.194	4.1445	2.25567	3.458	3.41	1.856	2.33033	5.327	5.3925	5.25867	3.943	
498.2285892_MZ	C26H45NO6S	Un	1.0	None	None	None	None	Putative assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid	12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid		None	None	None	1.764	3.442	3.94925	4.10725	3.57875	5.09133	2.428	6.606	3.009	3.417	3.008	3.5325	
498.2748706_MZ	C26H45NO6S	Un	1.0	None	None	None	None	Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid	12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid		None	None	None	6.53825	7.36967	7.5345	8.23425	8.055	6.158	6.71575	7.7595	8.42725	8.287	7.21825	5.3635	9.029	8.66625	6.55675	6.29725	5.597	7.1135	
498.2765666_MZ	C26H45NO6S	Un	1.0	None	None	None	None	Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid	12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid		None	None	None	6.47975	6.851	5.81675	5.61	6.824	7.121	7.92033	7.093	7.362	5.4395	6.50275	5.319	6.575	6.637	6.89067	6.345	5.92625	6.75125	
498.2781043_MZ	C26H45NO6S	Un	1.0	None	None	None	None	Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid	12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid		None	None	None	8.75625	7.4235	7.965	7.76725	9.0255	7.973	9.874	9.3665	10.1965	8.28025	9.4985	8.61425	8.31275	9.6055	8.574	9.47275	8.8055	9.415	
499.1582601_MZ	C26H45NO6S_circa	Un	1.0	None	None	None	None	Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid	12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid		None	None	None	3.859	3.67433	5.2135	3.792	4.80325	4.669	5.28975	3.7395	4.449	5.33367	4.79825	4.624	4.68267	4.452	4.338	5.61925	5.361	3.08325	
499.2009383_MZ	C26H45NO6S_circa	Un	1.0	None	None	None	None	Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid	12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid		None	None	None	2.58233	4.285	2.71667	2.0845	4.042	2.189	6.01575	4.50325	5.825	5.15575	4.412	3.3565	5.3145	4.12075	3.38833	5.06733	7.199	3.28025	
499.2013420_MZ	C26H45NO6S_circa	Un	1.0	None	None	None	None	Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid	12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid		None	None	None	2.46967	2.338	4.46533	4.9305	3.46275	3.0365	1.069	2.33	2.138	2.793	4.6725	1.923	
499.2027398_MZ	C26H45NO6S_circa	Un	1.0	None	None	None	None	Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid	12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid		None	None	None	7.9065	8.0625	8.942	8.5275	7.995	9.872	7.89975	7.19825	9.8795	8.11225	7.51225	8.73425	9.29975	7.2915	7.1635	10.0328	8.6525	7.91525	
499.2510468_MZ	C26H45NO6S_circa	Un	1.0	None	None	None	None	Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid	12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid		None	None	None	5.0745	4.761	3.94933	3.5515	5.50067	4.502	4.9655	4.6005	5.09775	3.65333	4.6935	5.183	4.028	5.289	3.52367	4.54125	4.18875	4.853	
499.2747049_MZ	C26H45NO6S_circa	Un	1.0	None	None	None	None	Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid	12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid		None	None	None	4.46675	4.58575	3.58025	3.517	3.73475	2.625	3.202	5.87325	4.55775	4.79525	4.44525	6.1205	5.31125	5.376	3.756	5.577	6.17675	4.27725	
499.3012258_MZ	C26H45NO6S_circa	Un	1.0	None	None	None	None	Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid	12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid		None	None	None	5.75475	4.29	4.96275	3.03525	4.9595	0.001	6.37975	5.8395	5.78775	4.752	4.337	4.12325	3.97933	5.72125	6.07025	3.2525	4.95875	6.56475	
499.3053497_MZ	C26H45NO6S_circa	Un	1.0	None	None	None	None	Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid	12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid		None	None	None	5.2135	6.99275	5.12625	6.01225	6.519	7.833	6.9965	6.3	6.80775	5.81725	6.14425	8.343	5.93675	6.62175	6.4125	7.346	7.9625	6.714	
500.2680529_MZ	C26H45NO6S_circa	Un	1.0	None	None	None	None	Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid	12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid		None	None	None	6.976	6.149	5.0555	7.0455	4.87	8.09	7.54725	7.2695	8.8215	6.718	8.58625	6.541	6.95275	6.111	8.65025	7.40225	5.29767	6.52833	
500.2693995_MZ	C26H45NO6S_circa	Un	1.0	None	None	None	None	Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid	12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid		None	None	None	4.549	6.184	6.947	4.5745	4.3575	4.49	5.26275	4.8745	4.19475	6.59825	4.84775	6.2965	4.17033	4.978	4.8885	5.73267	5.6185	5.05633	
501.1870482_MZ	C18H32O16_circa	Un	1.0	None	None	None	None	Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	5.79625	5.49275	5.508	5.244	5.1395	5.986	4.73725	5.28625	4.94275	4.7345	4.76425	6.0035	4.7205	4.68725	5.3475	5.90675	5.0845	5.48725	
501.1925135_MZ	C18H32O16_circa	Un	1.0	None	None	None	None	Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	7.333	5.26675	5.66125	4.518	6.2195	4.927	6.3665	5.55475	7.93625	7.564	4.71725	6.97825	5.75825	4.95225	6.3855	8.24575	6.6925	6.33475	
501.2205526_MZ	C18H32O16_circa	Un	1.0	None	None	None	None	Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	3.32533	3.94933	3.9	3.941	5.23975	6.10325	4.85375	3.88875	4.969	3.62475	2.30167	4.462	3.918	3.8685	4.50625	3.9755	5.93133	
501.2207318_MZ	C18H32O16_circa	Un	1.0	None	None	None	None	Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	4.646	5.66333	3.769	4.159	6.27025	6.29625	3.775	5.78075	5.4975	3.78667	4.481	4.58525	4.62633	4.13825	5.82767	6.053	4.80825	
501.2455229_MZ	C18H32O16_circa	Un	1.0	None	None	None	None	Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	8.04325	8.2565	9.5355	8.0775	8.6865	8.232	9.68975	9.95075	9.4745	8.34425	9.80375	8.7245	8.68725	10.0407	9.69275	8.51975	8.40775	9.792	
501.2526279_MZ	C18H32O16_circa	Un	1.0	None	None	None	None	Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	6.485	6.83325	6.5105	6.967	6.9555	4.267	5.7395	6.919	6.181	6.65925	7.0595	6.5475	7.79575	7.73125	5.7075	7.36675	7.6635	6.74225	
501.2805408_MZ	C18H32O16_circa	Un	1.0	None	None	None	None	Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	7.66325	6.93867	6.9505	7.25	6.43375	6.788	7.9185	7.44625	8.30475	7.927	7.41625	7.48975	7.24725	7.31625	7.741	7.90875	7.68575	7.93925	
501.2838703_MZ	C18H32O16_circa	Un	1.0	None	None	None	None	Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	4.83	5.77733	3.16425	4.83975	3.80875	6.247	4.8335	4.3355	4.3035	4.52775	5.1765	5.80175	3.003	5.5065	5.54325	4.78225	6.29267	6.09875	
501.2892495_MZ	C18H32O16_circa	Un	1.0	None	None	None	None	Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	9.7395	9.07625	8.9555	8.8965	9.624	9.591	10.2925	10.0848	10.8405	10.014	9.93275	10.0355	10.0218	10.5315	9.60825	10.0715	10.1185	10.1505	
501.2910496_MZ	C18H32O16_circa	Un	1.0	None	None	None	None	Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	8.0015	7.612	7.07725	7.174	7.9035	7.531	8.75325	8.22	8.868	7.6415	8.105	7.698	7.82933	8.59225	7.27675	7.865	8.24225	8.303	
501.2921688_MZ	C18H32O16_circa	Un	1.0	None	None	None	None	Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	3.79775	4.213	1.1905	4.052	4.09567	5.13125	4.771	5.78425	4.327	4.94233	3.858	3.53175	4.38975	3.85975	4.87633	4.6405	4.995	
501.3107295_MZ	C18H32O16_circa	Un	1.0	None	None	None	None	Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	5.754	6.6645	5.13767	4.68	2.94667	4.052	4.33575	4.193	3.72075	5.844	5.19533	6.0955	3.01633	4.85933	3.158	4.90433	5.50825	5.04833	
501.3107692_MZ	C18H32O16_circa	Un	1.0	None	None	None	None	Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	5.2835	5.873	1.91933	3.73	5.10333	0.378	6.57775	5.42425	5.99775	5.6045	5.58175	3.41775	7.764	5.63075	3.5105	5.0905	4.77975	4.47	
501.3163415_MZ	C18H32O16_circa	Un	1.0	None	None	None	None	Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	2.97567	4.61	1.27	3.183	4.9295	2.36	3.28475	2.9345	2.366	3.2065	1.85575	2.20133	3.35	3.41967	4.942	4.0625	5.225	2.10275	
501.3177430_MZ	C18H32O16_circa	Un	1.0	None	None	None	None	Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	4.01375	4.81667	8.0745	4.05233	2.73433	3.70575	5.31825	5.141	2.97125	5.165	5.9845	1.11475	4.99867	3.9345	4.52	3.49375	4.164	
501.3207714_MZ	C18H32O16_circa	Un	1.0	None	None	None	None	Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	5.80125	4.19467	6.0985	5.21025	1.43233	4.397	6.324	7.438	4.41775	4.62667	5.87875	3.317	3.74975	5.55175	5.61225	4.18567	4.56675	5.9415	
503.2089407_MZ	C18H32O16	Un	1.0	None	None	None	None	Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	6.409	6.171	3.54075	4.22325	8.029	5.941	8.068	6.76775	7.35525	6.8475	6.60267	7.61575	6.2655	7.13525	6.11975	5.8475	7.0205	6.95	
503.2317366_MZ	C18H32O16	Un	1.0	None	None	None	None	Putative assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	6.5535	2.03	3.1555	5.908	6.456	6.0955	6.14667	6.1065	5.34625	3.354	2.407	3.73525	3.00267	5.0925	4.9355	4.2265	4.3485	
503.2345143_MZ	C18H32O16	Un	1.0	None	None	None	None	Putative assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	5.20233	7.44075	5.3295	6.30975	8.884	7.889	7.8775	7.81525	8.63675	7.93825	4.79	4.922	8.07125	5.27875	6.065	8.02933	7.5355	6.55175	
503.2346074_MZ	C18H32O16	Un	1.0	None	None	None	None	Putative assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	2.38133	5.247	3.069	2.233	7.33567	5.865	5.07167	6.102	5.737	3.8695	1.80133	4.49025	4.786	4.076	6.10667	4.94875	4.8515	
503.2350179_MZ	C18H32O16	Un	1.0	None	None	None	None	Putative assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	8.80575	8.01625	7.17125	5.383	8.079	7.233	9.62475	9.74175	8.85225	8.7945	8.20625	7.46925	9.46425	7.7795	7.972	9.39375	9.8525	8.70275	
503.2573577_MZ	C18H32O16	Un	1.0	None	None	None	None	Putative assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	5.4415	5.86225	4.54375	5.29	5.46	5.907	6.14675	6.03775	6.28725	5.92	6.1435	6.46875	5.941	6.57125	5.76975	6.27075	6.37	6.195	
503.2633135_MZ	C18H32O16	Un	1.0	None	None	None	None	Putative assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	6.7425	5.895	5.36025	6.71333	5.47075	5.306	6.329	6.3105	6.996	6.08125	6.22375	7.1305	6.67967	6.59725	6.293	6.1575	7.1005	6.72875	
503.2642143_MZ	C18H32O16	Un	1.0	None	None	None	None	Putative assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	9.34075	9.116	8.77025	8.71375	8.30125	9.553	8.78775	9.591	8.76075	8.55125	8.73225	9.407	8.284	8.58825	9.02925	9.4855	9.11175	9.29025	
503.2721042_MZ	C18H32O16	Un	1.0	None	None	None	None	Putative assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	4.41225	4.24825	4.347	4.46025	4.02433	4.979	4.93025	4.385	5.375	4.173	4.53125	4.83475	4.819	4.5515	4.38325	4.69975	4.70367	4.53175	
503.2810406_MZ	C18H32O16	Un	1.0	None	None	None	None	Putative assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose	4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose              		None	None	None	7.4085	7.701	8.09975	8.98675	8.5995	7.106	9.4745	9.27	9.46775	8.32325	9.261	8.41325	8.35775	9.39025	8.8285	8.276	8.7805	9.34575	
504.1783224_MZ	C25H48NO7P	Un	1.0	None	None	None	None	Putative assignment. LysoPhosphatidylethanolamine with formula C25H48NO7P	(11Z; 14Z-eicosadienoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-eicosadienoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/20:2); LPE(0:0/20:2n6); LPE(0:0/20:2w6); LPE(20:2); Lyso-PE(0:0/20:2); Lyso-PE(0:0/20:2n6); Lyso-PE(0:0/20:2w6); Lyso-PE(20:2); LysoPE(0:0/20:2); LysoPE(0:0/20:2n6); LysoPE(0:0/20:2w6); LysoPE(20:2); Lysophosphatidylethanolamine(0:0/20:2); Lysophosphatidylethanolamine(0:0/20:2n6); Lysophosphatidylethanolamine(0:0/20:2w6); Lysophosphatidylethanolamine(20:2)   		None	None	None	4.87	3.2135	6.7185	6.8425	5.773	5.4295	6.456	7.4275	7.949	4.195	3.966	7.943	5.021	
504.2746076_MZ	C25H48NO7P	Un	1.0	None	None	None	None	LysoPhosphatidylethanolamine with formula C25H48NO7P	(11Z; 14Z-eicosadienoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-eicosadienoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/20:2); LPE(0:0/20:2n6); LPE(0:0/20:2w6); LPE(20:2); Lyso-PE(0:0/20:2); Lyso-PE(0:0/20:2n6); Lyso-PE(0:0/20:2w6); Lyso-PE(20:2); LysoPE(0:0/20:2); LysoPE(0:0/20:2n6); LysoPE(0:0/20:2w6); LysoPE(20:2); Lysophosphatidylethanolamine(0:0/20:2); Lysophosphatidylethanolamine(0:0/20:2n6); Lysophosphatidylethanolamine(0:0/20:2w6); Lysophosphatidylethanolamine(20:2)   		None	None	None	5.22167	5.5935	5.34067	5.079	2.892	5.0	3.555	3.7985	4.17233	3.698	3.81267	5.88	5.45333	3.3235	5.88467	5.4905	2.867	3.405	
505.2055750_MZ	C10H16N5O13P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine triphosphate or dGTP	5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester      		None	None	None	4.565	3.899	5.7475	4.918	3.319	6.1075	4.522	6.9815	2.022	4.837	
505.2180982_MZ	C10H16N5O13P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine triphosphate or dGTP	5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester      		None	None	None	6.146	3.8605	2.057	6.66733	3.998	2.544	4.39933	3.748	3.65933	5.855	6.027	4.02275	4.035	3.8	4.6125	
505.2336383_MZ	C10H16N5O13P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine triphosphate or dGTP	5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester      		None	None	None	6.519	5.70133	4.69525	4.95133	5.73325	5.866	6.14375	5.681	6.6465	6.056	5.4445	6.03225	5.83175	6.01725	5.85125	6.9725	6.039	6.02	
505.2584545_MZ	C10H16N5O13P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine triphosphate or dGTP	5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester      		None	None	None	6.85	6.32925	5.84775	6.1635	6.62975	6.725	7.7125	7.05875	7.98675	7.3255	7.22525	6.5175	6.7125	7.01925	7.23625	7.44875	7.42967	7.37325	
505.2845979_MZ	C10H16N5O13P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine triphosphate or dGTP	5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester      		None	None	None	10.497	10.2205	9.775	10.019	10.5147	9.9	11.0843	10.8035	11.3772	10.5285	10.7303	10.7832	10.3483	11.0173	10.4975	10.8025	10.5098	10.8298	
505.2991178_MZ	C10H16N5O13P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine triphosphate or dGTP	5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester      		None	None	None	8.171	8.216	7.774	8.5145	8.48625	8.334	9.2945	8.972	9.50475	8.50675	9.2675	9.24675	8.73575	9.38875	8.981	8.90475	9.06175	9.34225	
505.3028962_MZ	C10H16N5O13P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine triphosphate or dGTP	5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester      		None	None	None	8.7555	9.23975	8.1955	7.53925	9.21925	8.716	9.71225	9.5155	10.3045	9.62775	9.5085	8.985	8.847	9.4135	8.67125	9.61675	9.65825	9.712	
506.1589679_MZ	C10H16N5O13P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine triphosphate or dGTP	5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester      		None	None	None	4.251	5.0205	3.59767	5.0915	3.68333	3.632	4.833	3.8895	4.257	4.5675	4.76433	3.918	4.667	3.888	4.8105	4.232	3.68125	
506.1940481_MZ	C10H16N5O13P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine triphosphate or dGTP	5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester      		None	None	None	7.4285	6.361	8.992	7.781	2.929	6.927	6.551	6.41033	9.8525	9.464	5.89	6.7685	4.6375	8.521	4.3405	5.666	6.8555	
506.2149769_MZ	C10H16N5O13P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine triphosphate or dGTP	5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester      		None	None	None	3.206	2.683	5.82	4.334	6.007	5.504	5.908	5.0955	5.22	4.066	2.8185	5.421	3.80067	3.70967	6.91833	5.447	
506.2340829_MZ	C10H16N5O13P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Adenosine triphosphate or dGTP	5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester      		None	None	None	7.4305	7.12575	6.066	4.99925	7.325	5.882	8.15225	6.945	8.31625	8.1515	7.09925	7.884	7.09475	7.7025	6.5025	7.616	7.93325	7.76775	
507.1325523_MZ	C10H15N4O14P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. Relatively high levels of ITP in red cells are found in individuals as result of deficiency of inosine triphosphatase (EC 3.1.3.56, ITPase) ITPase is a cytosolic nucleoside triphosphate pyrophosphohydrolase specific for ITP catalysis to inosine monophosphate (IMP) and deoxy-inosine triphosphate (dITP) to deoxy-inosine monophosphate. ITPase deficiency is not associated with any defined pathology other than the characteristic and abnormal accumulation of ITP in red blood cells. Nevertheless, ITPase deficiency may have pharmacogenomic implications, and the abnormal metabolism of 6-mercaptopurine in ITPase-deficient patients may lead to thiopurine drug toxicity. ITPase's function is not clearly understood but possible roles for ITPase could be to prevent the accumulation of rogue nucleotides which would be otherwise incorporated into DNA and RNA, or compete with nucleotides such as GTP in signalling processes. (PMID : 170291, 1204209, 17113761, 17924837).	2'-Inosine-5'-triphosphate; 5'-ITP; 5-ITP; Inosine 5; Inosine 5'-(tetrahydrogen triphosphate); Inosine 5'-triphosphate; Inosine 5(tetrahydrogen triphosphate); Inosine 5-triphopshate; Inosine triphosphate; Inosine tripolyphosphate; ITP; ITT  		None	None	None	6.0495	3.5015	6.7725	6.4725	3.079	4.769	5.168	3.686	4.253	3.503	3.264	3.589	5.379	1.033	1.2175	
507.1662934_MZ	C10H15N4O14P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. Relatively high levels of ITP in red cells are found in individuals as result of deficiency of inosine triphosphatase (EC 3.1.3.56, ITPase) ITPase is a cytosolic nucleoside triphosphate pyrophosphohydrolase specific for ITP catalysis to inosine monophosphate (IMP) and deoxy-inosine triphosphate (dITP) to deoxy-inosine monophosphate. ITPase deficiency is not associated with any defined pathology other than the characteristic and abnormal accumulation of ITP in red blood cells. Nevertheless, ITPase deficiency may have pharmacogenomic implications, and the abnormal metabolism of 6-mercaptopurine in ITPase-deficient patients may lead to thiopurine drug toxicity. ITPase's function is not clearly understood but possible roles for ITPase could be to prevent the accumulation of rogue nucleotides which would be otherwise incorporated into DNA and RNA, or compete with nucleotides such as GTP in signalling processes. (PMID : 170291, 1204209, 17113761, 17924837).	2'-Inosine-5'-triphosphate; 5'-ITP; 5-ITP; Inosine 5; Inosine 5'-(tetrahydrogen triphosphate); Inosine 5'-triphosphate; Inosine 5(tetrahydrogen triphosphate); Inosine 5-triphopshate; Inosine triphosphate; Inosine tripolyphosphate; ITP; ITT  		None	None	None	3.434	3.2765	4.40525	2.156	3.29433	2.673	4.4105	3.27275	4.239	2.32267	3.416	2.2365	4.3035	2.73575	2.34567	6.34067	4.605	3.06633	
507.2215398_MZ	C10H15N4O14P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. Relatively high levels of ITP in red cells are found in individuals as result of deficiency of inosine triphosphatase (EC 3.1.3.56, ITPase) ITPase is a cytosolic nucleoside triphosphate pyrophosphohydrolase specific for ITP catalysis to inosine monophosphate (IMP) and deoxy-inosine triphosphate (dITP) to deoxy-inosine monophosphate. ITPase deficiency is not associated with any defined pathology other than the characteristic and abnormal accumulation of ITP in red blood cells. Nevertheless, ITPase deficiency may have pharmacogenomic implications, and the abnormal metabolism of 6-mercaptopurine in ITPase-deficient patients may lead to thiopurine drug toxicity. ITPase's function is not clearly understood but possible roles for ITPase could be to prevent the accumulation of rogue nucleotides which would be otherwise incorporated into DNA and RNA, or compete with nucleotides such as GTP in signalling processes. (PMID : 170291, 1204209, 17113761, 17924837).	2'-Inosine-5'-triphosphate; 5'-ITP; 5-ITP; Inosine 5; Inosine 5'-(tetrahydrogen triphosphate); Inosine 5'-triphosphate; Inosine 5(tetrahydrogen triphosphate); Inosine 5-triphopshate; Inosine triphosphate; Inosine tripolyphosphate; ITP; ITT  		None	None	None	6.2115	4.49525	5.6085	4.924	4.53967	6.665	5.15275	5.60875	5.2765	5.16025	3.967	5.667	4.79975	5.22825	4.793	6.46867	5.4725	5.96275	
507.2516239_MZ	C10H15N4O14P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. Relatively high levels of ITP in red cells are found in individuals as result of deficiency of inosine triphosphatase (EC 3.1.3.56, ITPase) ITPase is a cytosolic nucleoside triphosphate pyrophosphohydrolase specific for ITP catalysis to inosine monophosphate (IMP) and deoxy-inosine triphosphate (dITP) to deoxy-inosine monophosphate. ITPase deficiency is not associated with any defined pathology other than the characteristic and abnormal accumulation of ITP in red blood cells. Nevertheless, ITPase deficiency may have pharmacogenomic implications, and the abnormal metabolism of 6-mercaptopurine in ITPase-deficient patients may lead to thiopurine drug toxicity. ITPase's function is not clearly understood but possible roles for ITPase could be to prevent the accumulation of rogue nucleotides which would be otherwise incorporated into DNA and RNA, or compete with nucleotides such as GTP in signalling processes. (PMID : 170291, 1204209, 17113761, 17924837).	2'-Inosine-5'-triphosphate; 5'-ITP; 5-ITP; Inosine 5; Inosine 5'-(tetrahydrogen triphosphate); Inosine 5'-triphosphate; Inosine 5(tetrahydrogen triphosphate); Inosine 5-triphopshate; Inosine triphosphate; Inosine tripolyphosphate; ITP; ITT  		None	None	None	7.358	6.874	5.98625	5.96675	7.38925	7.46	8.26325	7.88225	8.35825	7.3035	7.697	7.62575	6.57475	8.05825	7.14925	7.566	7.42325	8.079	
507.2546848_MZ	C10H15N4O14P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. Relatively high levels of ITP in red cells are found in individuals as result of deficiency of inosine triphosphatase (EC 3.1.3.56, ITPase) ITPase is a cytosolic nucleoside triphosphate pyrophosphohydrolase specific for ITP catalysis to inosine monophosphate (IMP) and deoxy-inosine triphosphate (dITP) to deoxy-inosine monophosphate. ITPase deficiency is not associated with any defined pathology other than the characteristic and abnormal accumulation of ITP in red blood cells. Nevertheless, ITPase deficiency may have pharmacogenomic implications, and the abnormal metabolism of 6-mercaptopurine in ITPase-deficient patients may lead to thiopurine drug toxicity. ITPase's function is not clearly understood but possible roles for ITPase could be to prevent the accumulation of rogue nucleotides which would be otherwise incorporated into DNA and RNA, or compete with nucleotides such as GTP in signalling processes. (PMID : 170291, 1204209, 17113761, 17924837).	2'-Inosine-5'-triphosphate; 5'-ITP; 5-ITP; Inosine 5; Inosine 5'-(tetrahydrogen triphosphate); Inosine 5'-triphosphate; Inosine 5(tetrahydrogen triphosphate); Inosine 5-triphopshate; Inosine triphosphate; Inosine tripolyphosphate; ITP; ITT  		None	None	None	7.31175	6.9705	6.853	6.62275	6.254	7.258	6.159	7.28575	6.18075	6.11925	6.56025	7.403	5.78867	6.114	6.773	7.53775	6.828	6.85725	
507.2733621_MZ	C10H15N4O14P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. Relatively high levels of ITP in red cells are found in individuals as result of deficiency of inosine triphosphatase (EC 3.1.3.56, ITPase) ITPase is a cytosolic nucleoside triphosphate pyrophosphohydrolase specific for ITP catalysis to inosine monophosphate (IMP) and deoxy-inosine triphosphate (dITP) to deoxy-inosine monophosphate. ITPase deficiency is not associated with any defined pathology other than the characteristic and abnormal accumulation of ITP in red blood cells. Nevertheless, ITPase deficiency may have pharmacogenomic implications, and the abnormal metabolism of 6-mercaptopurine in ITPase-deficient patients may lead to thiopurine drug toxicity. ITPase's function is not clearly understood but possible roles for ITPase could be to prevent the accumulation of rogue nucleotides which would be otherwise incorporated into DNA and RNA, or compete with nucleotides such as GTP in signalling processes. (PMID : 170291, 1204209, 17113761, 17924837).	2'-Inosine-5'-triphosphate; 5'-ITP; 5-ITP; Inosine 5; Inosine 5'-(tetrahydrogen triphosphate); Inosine 5'-triphosphate; Inosine 5(tetrahydrogen triphosphate); Inosine 5-triphopshate; Inosine triphosphate; Inosine tripolyphosphate; ITP; ITT  		None	None	None	8.68675	9.96275	9.44075	8.386	10.2507	8.397	10.4445	9.9905	10.527	10.2495	10.1327	8.40925	9.21925	10.1503	9.736	9.087	9.717	10.3403	
507.2785298_MZ	C10H15N4O14P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. Relatively high levels of ITP in red cells are found in individuals as result of deficiency of inosine triphosphatase (EC 3.1.3.56, ITPase) ITPase is a cytosolic nucleoside triphosphate pyrophosphohydrolase specific for ITP catalysis to inosine monophosphate (IMP) and deoxy-inosine triphosphate (dITP) to deoxy-inosine monophosphate. ITPase deficiency is not associated with any defined pathology other than the characteristic and abnormal accumulation of ITP in red blood cells. Nevertheless, ITPase deficiency may have pharmacogenomic implications, and the abnormal metabolism of 6-mercaptopurine in ITPase-deficient patients may lead to thiopurine drug toxicity. ITPase's function is not clearly understood but possible roles for ITPase could be to prevent the accumulation of rogue nucleotides which would be otherwise incorporated into DNA and RNA, or compete with nucleotides such as GTP in signalling processes. (PMID : 170291, 1204209, 17113761, 17924837).	2'-Inosine-5'-triphosphate; 5'-ITP; 5-ITP; Inosine 5; Inosine 5'-(tetrahydrogen triphosphate); Inosine 5'-triphosphate; Inosine 5(tetrahydrogen triphosphate); Inosine 5-triphopshate; Inosine triphosphate; Inosine tripolyphosphate; ITP; ITT  		None	None	None	5.44733	6.5775	6.2025	5.612	7.53875	7.041	7.63675	7.1485	7.9725	7.10825	7.4245	5.54375	6.159	7.35475	6.56625	7.1	7.363	7.99575	
507.3239697_MZ	C10H15N4O14P3_circa	Un	1.0	None	None	None	None	Provisional assignment. Inosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. Relatively high levels of ITP in red cells are found in individuals as result of deficiency of inosine triphosphatase (EC 3.1.3.56, ITPase) ITPase is a cytosolic nucleoside triphosphate pyrophosphohydrolase specific for ITP catalysis to inosine monophosphate (IMP) and deoxy-inosine triphosphate (dITP) to deoxy-inosine monophosphate. ITPase deficiency is not associated with any defined pathology other than the characteristic and abnormal accumulation of ITP in red blood cells. Nevertheless, ITPase deficiency may have pharmacogenomic implications, and the abnormal metabolism of 6-mercaptopurine in ITPase-deficient patients may lead to thiopurine drug toxicity. ITPase's function is not clearly understood but possible roles for ITPase could be to prevent the accumulation of rogue nucleotides which would be otherwise incorporated into DNA and RNA, or compete with nucleotides such as GTP in signalling processes. (PMID : 170291, 1204209, 17113761, 17924837).	2'-Inosine-5'-triphosphate; 5'-ITP; 5-ITP; Inosine 5; Inosine 5'-(tetrahydrogen triphosphate); Inosine 5'-triphosphate; Inosine 5(tetrahydrogen triphosphate); Inosine 5-triphopshate; Inosine triphosphate; Inosine tripolyphosphate; ITP; ITT  		None	None	None	5.808	6.76	5.8755	4.83767	6.537	6.373	6.1685	6.09575	6.5975	5.3215	5.71	5.8025	4.9075	6.1325	5.61575	6.44625	7.6845	6.1115	
508.2168027_MZ	C31H58O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C31H58O5	1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride          		None	None	None	3.308	2.615	3.6335	4.0565	5.485	2.014	2.27425	1.657	4.0935	3.1295	4.3495	5.01	6.2325	3.1655	2.9945	4.9125	3.33	
508.2240808_MZ	C31H58O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C31H58O5	1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride          		None	None	None	4.3925	6.12733	4.64233	4.05833	6.38675	5.93375	5.81675	6.38225	5.35933	5.9855	5.61325	4.72467	6.4955	5.7485	4.9545	5.39567	6.52975	
508.3561345_MZ	C31H58O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C31H58O5	1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride          		None	None	None	6.08925	7.0005	4.37	6.1465	6.77325	7.14	6.93075	7.17075	6.17225	5.909	7.12775	7.9595	6.378	6.4315	6.418	7.19725	6.67325	7.43	
509.2487924_MZ	C31H58O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C31H58O5	1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride          		None	None	None	9.20125	9.088	8.26125	8.9975	9.1045	9.036	9.87175	9.0125	9.85475	9.76575	9.1705	9.823	9.133	9.78425	9.3615	9.4605	9.06275	9.61475	
509.2637353_MZ	C31H58O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C31H58O5	1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride          		None	None	None	6.11125	8.12	6.539	6.67275	7.911	7.236	8.2195	7.9165	8.34625	8.42	8.02575	6.0235	6.72275	7.52125	6.57625	7.47833	6.55475	8.2465	
509.2734830_MZ	C31H58O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C31H58O5	1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride          		None	None	None	10.032	10.166	9.5615	9.67275	10.274	10.747	10.859	10.2725	10.9082	10.4277	10.2922	10.7115	10.2388	10.3153	10.1075	11.067	10.692	10.4525	
509.3096938_MZ	C31H58O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C31H58O5	1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride          		None	None	None	3.544	2.38067	1.587	3.257	5.566	4.98275	5.96725	4.056	5.46467	3.28367	3.40267	4.07233	3.02625	4.4105	6.086	4.57067	
509.3104041_MZ	C31H58O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C31H58O5	1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride          		None	None	None	3.20367	5.1785	4.794	3.6445	3.46167	2.692	5.546	3.052	3.9145	4.20233	1.5545	
510.2145532_MZ	C31H58O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C31H58O5	1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride          		None	None	None	5.336	6.071	4.40833	4.1095	5.76233	4.034	5.969	5.8955	5.22975	6.128	6.63767	3.77367	4.54867	4.80375	5.85667	3.49367	4.825	6.02725	
511.1394204_MZ	C31H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride             		None	None	None	4.19467	6.2	6.458	5.303	6.647	4.295	5.895	4.197	5.10875	4.1475	5.337	7.32575	4.21833	6.92067	1.295	7.36625	6.37067	4.658	
511.1395721_MZ	C31H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride             		None	None	None	5.66767	5.55425	6.8875	5.36775	7.35325	4.712	4.87767	5.6855	5.756	4.70875	4.9615	7.87925	4.808	7.481	3.697	7.95325	7.09733	5.60033	
511.1668209_MZ	C31H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride             		None	None	None	2.676	4.679	3.72367	6.131	3.657	4.133	3.82475	4.081	4.575	4.26733	3.90533	4.282	3.3225	5.054	3.6925	4.821	2.6915	
511.1854868_MZ	C31H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride             		None	None	None	3.611	4.02333	4.7175	2.562	3.5845	3.365	5.167	3.831	2.63	4.3315	4.708	2.6945	3.86125	4.035	3.34333	4.59333	4.158	
511.2403861_MZ	C31H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride             		None	None	None	2.777	3.359	6.68	3.0515	3.618	6.498	2.0905	3.1785	3.54867	4.0755	2.68733	4.98	7.225	2.802	3.792	5.5835	3.207	2.5625	
511.2489278_MZ	C31H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride             		None	None	None	3.211	4.584	5.2445	6.3935	4.826	4.858	4.32625	5.20875	4.47933	4.60775	2.309	5.99325	5.52675	4.30767	3.65267	2.8675	6.059	
511.2492944_MZ	C31H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride             		None	None	None	5.167	4.6305	4.10133	3.98425	3.83	3.376	5.21067	3.5655	3.90175	3.11375	1.7165	4.09925	1.59433	3.637	3.617	3.34625	2.976	
511.2502014_MZ	C31H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride             		None	None	None	4.36675	5.72925	5.78875	4.61875	5.74325	3.209	5.983	5.19033	5.96375	5.76225	4.65325	3.91933	5.42475	4.37825	3.77775	4.97733	5.4075	3.18675	
511.2730024_MZ	C31H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride             		None	None	None	6.84125	7.7635	7.9165	7.714	8.27575	5.394	8.70875	7.98975	8.139	8.406	7.41975	6.07575	8.3665	6.944	6.01533	8.00475	7.7895	5.4835	
511.2732962_MZ	C31H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride             		None	None	None	5.61725	7.92725	7.7925	7.9305	8.54	3.536	8.265	6.96925	8.427	8.487	6.53375	6.83975	8.8995	7.50925	7.896	8.16125	8.93825	4.8655	
511.2740679_MZ	C31H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride             		None	None	None	3.1685	5.48	7.14675	6.1215	7.1985	8.051	4.31467	7.0065	7.47375	5.175	5.20233	7.43925	5.75533	5.87433	7.43	7.867	4.1695	
511.2921783_MZ	C31H60O5	Un	1.0	None	None	None	None	Putative assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride             		None	None	None	0.943	3.659	5.8405	0.493	3.361	2.16667	1.83	2.235	5.5585	5.09967	4.5885	0.714	0.295	
511.2994672_MZ	C31H60O5	Un	1.0	None	None	None	None	Putative assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride             		None	None	None	7.84475	8.13025	6.64475	8.788	8.05825	9.717	8.131	8.37875	8.535	8.09375	8.28475	8.18125	8.65475	8.63475	7.66825	8.1525	8.0785	8.658	
511.3266897_MZ	C31H60O5	Un	1.0	None	None	None	None	Putative assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride             		None	None	None	8.87225	8.48275	7.08975	6.2255	7.77575	8.874	7.93775	9.5135	10.1695	8.8605	8.8105	8.91625	8.22675	8.03575	8.00275	9.056	8.84375	9.13475	
512.2080479_MZ	C26H43NO7S	Un	1.0	None	None	None	None	Putative assignment. Sulfolithocholylglycine is an acyl glycine and a bile acid-glycine conjugate. It is a secondary bile acid produced by the action of enzymes existing in the microbial flora of the colonic environment. In hepatocytes, both primary and secondary bile acids undergo amino acid conjugation at the C-24 carboxylic acid on the side chain, and almost all bile acids in the bile duct therefore exist in a glycine conjugated form (PMID:16949895). Sulfolithocholylglycine is a sulfated bile acids which has a greater renal clearance rate than lithocholylglycine.	GLCA-Sul; Glycine amidated; Glycolithocholate 3-sulfate; Glycolithocholate 3-sulphate; Glycolithocholate sulfate; Glycolithocholate sulphate; Glycolithocholic acid 3-sulfate; Glycolithocholic acid 3-sulphate; Glycolithocholic acid sulfate; Glycolithocholic acid sulphate; LCA-Sul; Sulfoglycolithocholate; Sulfoglycolithocholic acid           		None	None	None	5.021	7.451	3.855	6.07467	5.99867	6.12	6.6955	5.324	5.46725	4.814	5.755	5.9775	5.9595	5.83333	7.1645	4.684	5.6765	5.736	
512.2702378_MZ	C26H43NO7S	Un	1.0	None	None	None	None	Sulfolithocholylglycine is an acyl glycine and a bile acid-glycine conjugate. It is a secondary bile acid produced by the action of enzymes existing in the microbial flora of the colonic environment. In hepatocytes, both primary and secondary bile acids undergo amino acid conjugation at the C-24 carboxylic acid on the side chain, and almost all bile acids in the bile duct therefore exist in a glycine conjugated form (PMID:16949895). Sulfolithocholylglycine is a sulfated bile acids which has a greater renal clearance rate than lithocholylglycine.	GLCA-Sul; Glycine amidated; Glycolithocholate 3-sulfate; Glycolithocholate 3-sulphate; Glycolithocholate sulfate; Glycolithocholate sulphate; Glycolithocholic acid 3-sulfate; Glycolithocholic acid 3-sulphate; Glycolithocholic acid sulfate; Glycolithocholic acid sulphate; LCA-Sul; Sulfoglycolithocholate; Sulfoglycolithocholic acid           		None	None	None	3.58833	3.48225	7.4355	6.777	3.65125	3.594	5.5845	5.432	6.38275	5.15575	4.6515	4.55525	5.896	4.35775	4.22525	8.42	4.8295	5.02775	
513.1554373_MZ	C26H43NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sulfolithocholylglycine is an acyl glycine and a bile acid-glycine conjugate. It is a secondary bile acid produced by the action of enzymes existing in the microbial flora of the colonic environment. In hepatocytes, both primary and secondary bile acids undergo amino acid conjugation at the C-24 carboxylic acid on the side chain, and almost all bile acids in the bile duct therefore exist in a glycine conjugated form (PMID:16949895). Sulfolithocholylglycine is a sulfated bile acids which has a greater renal clearance rate than lithocholylglycine.	GLCA-Sul; Glycine amidated; Glycolithocholate 3-sulfate; Glycolithocholate 3-sulphate; Glycolithocholate sulfate; Glycolithocholate sulphate; Glycolithocholic acid 3-sulfate; Glycolithocholic acid 3-sulphate; Glycolithocholic acid sulfate; Glycolithocholic acid sulphate; LCA-Sul; Sulfoglycolithocholate; Sulfoglycolithocholic acid           		None	None	None	4.584	6.257	4.6645	4.25067	6.6015	3.531	3.5685	4.28125	2.484	4.742	7.58333	3.011	5.781	6.5485	5.97833	5.397	
513.1557885_MZ	C26H43NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sulfolithocholylglycine is an acyl glycine and a bile acid-glycine conjugate. It is a secondary bile acid produced by the action of enzymes existing in the microbial flora of the colonic environment. In hepatocytes, both primary and secondary bile acids undergo amino acid conjugation at the C-24 carboxylic acid on the side chain, and almost all bile acids in the bile duct therefore exist in a glycine conjugated form (PMID:16949895). Sulfolithocholylglycine is a sulfated bile acids which has a greater renal clearance rate than lithocholylglycine.	GLCA-Sul; Glycine amidated; Glycolithocholate 3-sulfate; Glycolithocholate 3-sulphate; Glycolithocholate sulfate; Glycolithocholate sulphate; Glycolithocholic acid 3-sulfate; Glycolithocholic acid 3-sulphate; Glycolithocholic acid sulfate; Glycolithocholic acid sulphate; LCA-Sul; Sulfoglycolithocholate; Sulfoglycolithocholic acid           		None	None	None	4.761	5.1265	3.6305	2.939	5.6775	2.4285	3.682	4.444	5.65	4.71333	2.637	5.00375	4.97267	6.487	
513.2166143_MZ	C26H43NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Sulfolithocholylglycine is an acyl glycine and a bile acid-glycine conjugate. It is a secondary bile acid produced by the action of enzymes existing in the microbial flora of the colonic environment. In hepatocytes, both primary and secondary bile acids undergo amino acid conjugation at the C-24 carboxylic acid on the side chain, and almost all bile acids in the bile duct therefore exist in a glycine conjugated form (PMID:16949895). Sulfolithocholylglycine is a sulfated bile acids which has a greater renal clearance rate than lithocholylglycine.	GLCA-Sul; Glycine amidated; Glycolithocholate 3-sulfate; Glycolithocholate 3-sulphate; Glycolithocholate sulfate; Glycolithocholate sulphate; Glycolithocholic acid 3-sulfate; Glycolithocholic acid 3-sulphate; Glycolithocholic acid sulfate; Glycolithocholic acid sulphate; LCA-Sul; Sulfoglycolithocholate; Sulfoglycolithocholic acid           		None	None	None	3.9405	3.4445	3.575	4.2405	3.379	6.8675	3.74367	3.639	3.073	4.027	3.373	3.5575	3.38267	3.6045	2.688	2.949	4.5875	
513.2859355_MZ	C26H45NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	5.96025	5.93525	8.35	5.9555	8.2065	3.971	7.885	6.712	7.295	7.17025	6.27275	5.79933	7.541	5.44725	6.045	5.73125	6.298	7.1165	
513.3049431_MZ	C26H45NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	2.5385	4.72	4.29767	0.9315	3.934	2.76833	3.9985	2.4205	1.985	3.8605	3.713	1.415	3.268	5.468	
513.3396509_MZ	C26H45NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	3.234	4.83875	5.71667	4.867	5.6485	3.074	7.18	5.83275	3.8235	3.91425	3.92967	2.046	5.85325	4.7775	5.66525	6.21975	5.313	
513.3404159_MZ	C26H45NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	3.364	5.89775	3.947	5.161	5.369	3.041	3.95625	5.4155	5.3175	4.15625	5.61167	4.69825	4.957	4.7215	4.9805	6.44933	5.868	5.8815	
513.3406132_MZ	C26H45NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	5.721	5.51667	6.945	4.262	6.4925	5.827	4.77767	7.898	6.52425	4.881	4.56975	4.93933	2.722	5.87525	5.19633	6.01425	7.7605	6.06125	
513.3431329_MZ	C26H45NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	2.0535	3.64025	5.36033	1.122	4.97375	4.109	4.5695	6.266	4.9785	3.26333	2.7485	3.771	5.10833	6.3805	4.56433	6.15025	6.37367	
513.3431993_MZ	C26H45NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	3.985	3.851	4.0135	0.796	0.0075	0.29	2.9845	5.818	3.438	4.4	3.9005	
513.3437686_MZ	C26H45NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	2.559	3.9915	3.5955	1.668	0.974	5.066	5.956	2.76	3.995	4.512	
514.2842007_MZ	C26H45NO7S	Un	1.0	None	None	None	None	Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	8.0375	5.96875	9.8855	10.1035	5.07575	6.938	7.384	6.784	8.09275	7.3915	7.896	6.01575	7.32725	7.3155	7.10475	7.26025	6.92975	6.581	
514.2845886_MZ	C26H45NO7S	Un	1.0	None	None	None	None	Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	8.3495	7.177	10.134	8.11825	8.65575	6.583	8.97125	8.1535	8.606	8.06825	7.7605	7.96775	8.83275	7.291	7.764	8.02325	8.6825	9.411	
514.2876595_MZ	C26H45NO7S	Un	1.0	None	None	None	None	Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	2.9975	1.136	3.902	2.729	2.728	2.197	4.0875	1.94275	3.487	3.855	4.598	2.7135	5.3135	2.3	2.336	2.653	1.698	
515.1228669_MZ	C26H45NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	4.074	3.861	5.787	5.283	1.8785	2.714	3.0855	3.661	6.445	5.2075	
515.2788952_MZ	C26H45NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	11.9757	11.798	11.811	12.1005	12.4458	11.797	12.8518	12.4228	13.2	12.0293	12.4738	12.5505	12.1023	12.6025	12.0125	12.6313	12.352	12.4755	
515.3009294_MZ	C26H45NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	6.56375	5.28825	8.0525	5.266	5.72275	1.356	8.20625	7.179	6.707	7.201	7.1965	4.35925	4.694	6.81375	7.70375	5.79575	8.529	7.898	
515.3012700_MZ	C26H45NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	2.7595	3.96675	3.24	3.0465	4.21167	2.113	4.3175	3.5805	4.62925	3.647	3.90433	2.86	3.781	2.847	4.5815	4.184	
517.2554204_MZ	C26H45NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	8.234	8.8915	7.98525	8.1995	8.087	7.741	8.15675	8.869	8.3955	8.267	8.61275	7.9495	8.10425	8.4165	7.81875	8.33775	9.72675	8.13075	
517.2810367_MZ	C26H45NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	5.26	5.731	4.14825	3.291	5.80225	3.142	3.93725	5.81075	5.05775	5.61125	4.64375	6.74875	5.576	6.2805	5.0825	7.14	7.091	5.898	
517.2980193_MZ	C26H45NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	3.6925	4.012	2.59933	3.109	3.1025	3.913	5.143	2.77733	5.7	4.6345	2.64875	5.006	3.37575	5.214	3.95467	2.109	3.931	3.4435	
517.3133155_MZ	C26H45NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	5.425	3.629	5.4935	5.9135	4.786	6.1835	4.08467	4.665	6.3045	3.956	3.5	6.874	5.3995	4.6525	2.29	
517.3140980_MZ	C26H45NO7S_circa	Un	1.0	None	None	None	None	Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate	3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate              		None	None	None	4.80225	4.6795	7.39067	5.831	3.368	5.137	5.31425	5.93125	5.18275	3.95733	5.20475	6.0995	3.8025	6.5495	4.9635	5.992	5.5215	5.8105	
518.1761379_MZ	C10H12MoN5O8PS2_circa	Un	1.0	None	None	None	None	Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia.	MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor  		None	None	None	3.6485	5.62167	4.643	3.69167	7.076	1.92	3.575	2.833	2.8175	3.505	4.75033	4.30267	3.104	3.704	4.6735	4.955	3.141	
518.2555198_MZ	C10H12MoN5O8PS2_circa	Un	1.0	None	None	None	None	Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia.	MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor  		None	None	None	8.23725	8.84	8.85675	8.3735	9.30775	8.058	10.4932	10.0758	10.41	8.23875	9.87975	8.83675	9.008	9.997	9.4045	8.8615	9.24925	10.1093	
518.2796637_MZ	C10H12MoN5O8PS2_circa	Un	1.0	None	None	None	None	Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia.	MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor  		None	None	None	9.5095	9.48425	9.04025	9.74075	9.654	9.05	10.803	10.104	10.8785	10.185	10.2295	9.621	9.69025	10.2265	9.799	9.974	9.58225	10.2222	
519.1445398_MZ	C10H12MoN5O8PS2_circa	Un	1.0	None	None	None	None	Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia.	MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor  		None	None	None	7.149	4.307	6.474	2.077	3.0445	3.779	6.338	3.027	4.1705	5.2405	4.007	3.762	5.09033	4.555	4.47167	4.278	
519.1814819_MZ	C10H12MoN5O8PS2_circa	Un	1.0	None	None	None	None	Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia.	MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor  		None	None	None	4.49325	4.779	6.97167	7.364	3.72025	2.34633	6.08175	5.21033	6.55733	7.55167	4.18967	5.67175	3.88925	6.456	5.50175	6.6005	3.65767	
519.2337767_MZ	C10H12MoN5O8PS2_circa	Un	1.0	None	None	None	None	Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia.	MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor  		None	None	None	5.265	6.15525	5.60125	5.399	5.9215	6.081	4.974	5.45325	4.91375	4.60725	4.9025	6.217	5.163	4.88525	5.4245	6.07475	6.18075	5.19325	
519.2754459_MZ	C10H12MoN5O8PS2_circa	Un	1.0	None	None	None	None	Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia.	MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor  		None	None	None	7.9185	8.0475	6.98075	7.2145	7.92625	8.118	8.647	8.318	9.1515	7.99125	8.44575	8.53275	7.85875	8.335	7.94775	8.62225	8.547	8.584	
520.2315306_MZ	C10H12MoN5O8PS2_circa	Un	1.0	None	None	None	None	Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia.	MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor  		None	None	None	6.92225	6.75225	6.15933	6.71167	7.294	5.446	9.07475	8.2685	8.82075	7.5915	8.48475	7.24775	8.2115	7.86	8.7865	5.445	6.7355	8.375	
520.2559042_MZ	C10H12MoN5O8PS2_circa	Un	1.0	None	None	None	None	Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia.	MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor  		None	None	None	2.251	3.8555	5.602	0.9445	1.987	3.239	1.569	6.77	2.144	3.45967	3.278	0.322	1.4505	4.8425	3.6605	1.80567	
520.2771562_MZ	C10H12MoN5O8PS2_circa	Un	1.0	None	None	None	None	Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia.	MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor  		None	None	None	5.7115	3.657	4.9585	6.8145	4.9125	3.81	5.948	5.13767	6.25	4.98767	4.10733	4.815	6.85125	6.498	3.939	5.0285	5.33425	
520.3636098_MZ	C10H12MoN5O8PS2_circa	Un	1.0	None	None	None	None	Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia.	MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor  		None	None	None	2.628	2.443	2.51433	2.086	2.296	1.78367	3.29325	3.2195	3.85925	0.4975	0.689	2.8305	5.81375	2.69	5.293	
521.2429823_MZ	C10H12MoN5O8PS2_circa	Un	1.0	None	None	None	None	Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia.	MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor  		None	None	None	4.0835	3.77867	4.84433	3.3525	4.279	3.182	4.49433	4.6095	4.119	3.4705	2.5095	5.09025	3.06433	3.22875	2.93267	4.178	4.1835	3.7	
521.2507004_MZ	C10H12MoN5O8PS2_circa	Un	1.0	None	None	None	None	Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia.	MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor  		None	None	None	3.91025	5.803	4.507	5.408	4.62	6.562	3.9815	4.33867	5.5865	4.83525	4.6165	6.6475	5.68233	4.146	4.01533	4.6225	4.3225	5.53033	
521.2522819_MZ	C10H12MoN5O8PS2_circa	Un	1.0	None	None	None	None	Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia.	MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor  		None	None	None	6.1045	1.8085	1.975	2.841	4.31	4.604	3.0005	2.7355	4.60667	3.13933	3.544	5.22	3.39333	6.971	3.5695	5.019	3.1085	
521.2590958_MZ	C10H12MoN5O8PS2_circa	Un	1.0	None	None	None	None	Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia.	MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor  		None	None	None	6.025	5.051	6.603	6.9875	4.08567	6.7165	2.6875	3.399	6.677	1.7825	1.582	3.623	5.185	4.016	
521.2941871_MZ	C10H12MoN5O8PS2_circa	Un	1.0	None	None	None	None	Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia.	MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor  		None	None	None	6.1545	6.7815	5.65467	8.93867	5.382	5.7165	5.6455	6.937	7.7585	6.51167	3.89933	6.74575	6.8075	6.37267	3.304	4.45	6.04225	
522.1995387_MZ	C25H46NO7P	Un	1.0	None	None	None	None	Putative assignment. LysoPhosphatidylethanolamine with formula C25H46NO7P	0		None	None	None	3.8005	4.6275	4.8365	3.75167	3.943	3.3855	3.9645	5.2715	4.6755	4.55567	3.28867	5.58467	3.859	4.7725	4.194	3.937	3.21967	
522.2202871_MZ	C25H46NO7P	Un	1.0	None	None	None	None	Putative assignment. LysoPhosphatidylethanolamine with formula C25H46NO7P	0		None	None	None	6.835	8.147	5.2645	6.63167	8.1975	5.621	8.2875	7.99575	8.47075	5.53625	8.32625	8.264	8.15775	8.3115	8.62075	6.5385	7.89575	8.36875	
522.2623994_MZ	C25H46NO7P	Un	1.0	None	None	None	None	Putative assignment. LysoPhosphatidylethanolamine with formula C25H46NO7P	0		None	None	None	8.32	8.25275	8.32875	8.76775	9.135	6.917	9.95675	9.3925	10.138	8.82275	9.4595	8.748	8.77675	9.852	8.93775	8.90375	8.354	9.59575	
522.3711770_MZ	C25H46NO7P	Un	1.0	None	None	None	None	LysoPhosphatidylethanolamine with formula C25H46NO7P	0		None	None	None	3.456	5.30367	3.347	4.793	5.89633	5.12	4.46275	5.901	6.5155	4.10425	6.632	5.546	4.69433	4.8365	6.0285	4.289	7.058	5.788	
523.1328003_MZ	C32H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C32H60O5	1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride          		None	None	None	4.26667	4.05675	3.85	3.48967	4.286	2.0695	2.975	2.85375	2.139	2.17633	4.17775	3.2205	2.73675	0.492333	4.10525	4.8045	1.79225	
523.1763626_MZ	C32H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C32H60O5	1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride          		None	None	None	4.4705	6.552	7.539	4.339	4.16	4.337	6.511	6.323	4.297	3.5535	5.751	5.88733	3.24	2.959	6.55867	7.11667	
523.1912171_MZ	C32H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C32H60O5	1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride          		None	None	None	5.028	5.8205	3.65233	4.39	3.685	5.61933	5.99575	5.479	5.8425	6.36833	4.62475	5.30567	4.841	7.365	3.687	6.181	5.43067	
523.2021934_MZ	C32H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C32H60O5	1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride          		None	None	None	3.9625	1.0345	3.54267	0.695	1.5265	3.668	2.724	4.928	4.91575	1.74967	1.637	5.118	1.3025	3.335	2.976	4.06433	
523.2287570_MZ	C32H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C32H60O5	1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride          		None	None	None	4.54425	3.101	3.65367	1.451	4.2565	3.698	2.5555	3.57775	4.90825	4.96433	2.654	4.099	4.6645	1.9995	4.15325	5.803	3.80875	3.512	
523.2499519_MZ	C32H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C32H60O5	1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride          		None	None	None	5.54025	4.63733	5.6035	5.073	4.84133	6.651	4.19125	5.27225	4.87875	5.1965	4.34825	6.1825	4.80475	4.777	3.86425	6.42875	5.178	4.683	
523.2725069_MZ	C32H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C32H60O5	1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride          		None	None	None	5.01	5.544	2.665	4.1325	5.29267	3.138	5.22175	5.8315	5.47175	4.92033	6.05167	4.52267	5.16533	4.5765	5.231	6.216	4.844	6.386	
523.2823826_MZ	C32H60O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C32H60O5	1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride          		None	None	None	5.12425	6.23733	4.25467	4.42333	3.443	4.17	5.46275	5.20275	5.7245	5.95633	5.172	5.45375	4.951	5.245	5.137	6.0775	5.8085	5.8945	
523.3031320_MZ	C32H60O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C32H60O5	1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride          		None	None	None	5.4885	6.5935	2.029	5.652	4.542	5.272	3.97367	2.9665	4.9475	2.115	3.89675	6.555	3.77867	3.751	6.479	5.662	4.641	4.752	
523.3040282_MZ	C32H60O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C32H60O5	1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride          		None	None	None	4.8645	4.041	3.638	3.808	2.7965	5.0875	5.055	2.981	3.909	6.053	1.606	5.24	5.159	3.668	4.2565	4.3985	
524.2323064_MZ	C32H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C32H60O5	1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride          		None	None	None	5.58275	6.56375	8.7095	7.382	5.98333	7.41875	6.04675	6.9055	7.7825	5.82275	6.30433	7.613	6.59825	5.25425	7.6465	7.8845	5.45233	
524.2996163_MZ	C32H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C32H60O5	1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride          		None	None	None	2.372	3.1355	5.397	3.909	3.858	4.4915	4.4285	4.449	3.879	2.976	4.893	2.104	3.9965	1.805	5.744	5.946	3.82	
525.1473295_MZ	C10H15N5O13P2S_circa	Un	1.0	None	None	None	None	Provisional assignment. 3'-Phosphoadenosine-5'-phosphosulfate. Key intermediate in the formation by living cells of sulfate esters of phenols, alcohols, steroids, sulfated polysaccharides, and simple esters, such as choline sulfate. It is formed from sulfate ion and ATP in a two-step process. This compound also is an important step in the process of sulfur fixation in plants and microorganisms.	3'-Phospho-5'-adenylyl sulfate; 3'-Phospho-5'-adenylyl sulphate; 3'-Phosphoadenosine 5'-phosphosulfate; 3'-Phosphoadenosine 5'-phosphosulphate; 3'-Phosphoadenosine-5'-phosphosulfate; 3'-Phosphoadenosine-5'-phosphosulphate; 3'-Phosphoadenylyl sulfate; 3'-Phosphoadenylyl sulphate; 3'-Phosphoadenylyl-sulfate; 3'-Phosphoadenylyl-sulphate; 5-Phosphoadenosine 3-phosphosulfate; 5-Phosphoadenosine 3-phosphosulphate; PAPS; Phosphoadenosine Phosphosulfate; Phosphoadenosine Phosphosulphate          		None	None	None	0.36	6.524	3.781	4.1685	4.7155	2.953	4.646	4.609	4.134	5.58833	4.602	
525.2503402_MZ	C10H15N5O13P2S_circa	Un	1.0	None	None	None	None	Provisional assignment. 3'-Phosphoadenosine-5'-phosphosulfate. Key intermediate in the formation by living cells of sulfate esters of phenols, alcohols, steroids, sulfated polysaccharides, and simple esters, such as choline sulfate. It is formed from sulfate ion and ATP in a two-step process. This compound also is an important step in the process of sulfur fixation in plants and microorganisms.	3'-Phospho-5'-adenylyl sulfate; 3'-Phospho-5'-adenylyl sulphate; 3'-Phosphoadenosine 5'-phosphosulfate; 3'-Phosphoadenosine 5'-phosphosulphate; 3'-Phosphoadenosine-5'-phosphosulfate; 3'-Phosphoadenosine-5'-phosphosulphate; 3'-Phosphoadenylyl sulfate; 3'-Phosphoadenylyl sulphate; 3'-Phosphoadenylyl-sulfate; 3'-Phosphoadenylyl-sulphate; 5-Phosphoadenosine 3-phosphosulfate; 5-Phosphoadenosine 3-phosphosulphate; PAPS; Phosphoadenosine Phosphosulfate; Phosphoadenosine Phosphosulphate          		None	None	None	6.02775	6.135	5.69825	5.6255	6.06475	5.461	6.67	5.4395	6.346	6.26175	6.3925	6.4585	5.62125	6.0945	6.18425	6.3785	6.6035	6.55	
525.2533354_MZ	C10H15N5O13P2S_circa	Un	1.0	None	None	None	None	Provisional assignment. 3'-Phosphoadenosine-5'-phosphosulfate. Key intermediate in the formation by living cells of sulfate esters of phenols, alcohols, steroids, sulfated polysaccharides, and simple esters, such as choline sulfate. It is formed from sulfate ion and ATP in a two-step process. This compound also is an important step in the process of sulfur fixation in plants and microorganisms.	3'-Phospho-5'-adenylyl sulfate; 3'-Phospho-5'-adenylyl sulphate; 3'-Phosphoadenosine 5'-phosphosulfate; 3'-Phosphoadenosine 5'-phosphosulphate; 3'-Phosphoadenosine-5'-phosphosulfate; 3'-Phosphoadenosine-5'-phosphosulphate; 3'-Phosphoadenylyl sulfate; 3'-Phosphoadenylyl sulphate; 3'-Phosphoadenylyl-sulfate; 3'-Phosphoadenylyl-sulphate; 5-Phosphoadenosine 3-phosphosulfate; 5-Phosphoadenosine 3-phosphosulphate; PAPS; Phosphoadenosine Phosphosulfate; Phosphoadenosine Phosphosulphate          		None	None	None	5.534	6.22933	4.5005	4.26	5.87433	4.674	6.822	4.682	5.79	4.51025	5.66625	7.12625	5.55575	4.564	5.318	5.1235	6.524	5.03825	
525.2860719_MZ	C10H15N5O13P2S_circa	Un	1.0	None	None	None	None	Provisional assignment. 3'-Phosphoadenosine-5'-phosphosulfate. Key intermediate in the formation by living cells of sulfate esters of phenols, alcohols, steroids, sulfated polysaccharides, and simple esters, such as choline sulfate. It is formed from sulfate ion and ATP in a two-step process. This compound also is an important step in the process of sulfur fixation in plants and microorganisms.	3'-Phospho-5'-adenylyl sulfate; 3'-Phospho-5'-adenylyl sulphate; 3'-Phosphoadenosine 5'-phosphosulfate; 3'-Phosphoadenosine 5'-phosphosulphate; 3'-Phosphoadenosine-5'-phosphosulfate; 3'-Phosphoadenosine-5'-phosphosulphate; 3'-Phosphoadenylyl sulfate; 3'-Phosphoadenylyl sulphate; 3'-Phosphoadenylyl-sulfate; 3'-Phosphoadenylyl-sulphate; 5-Phosphoadenosine 3-phosphosulfate; 5-Phosphoadenosine 3-phosphosulphate; PAPS; Phosphoadenosine Phosphosulfate; Phosphoadenosine Phosphosulphate          		None	None	None	7.75925	7.77625	7.64375	7.81375	9.488	8.021	7.2875	7.276	7.452	7.747	8.133	7.066	8.11525	7.93625	7.4055	8.55075	6.9675	7.61475	
527.1629744_MZ	C27H46NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine with formula C27H46NO7P	(7Z; 10Z; 13Z; 16Z; 19Z-docosapentaenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-docosapentaenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/22:5); LPE(0:0/22:5n3); LPE(0:0/22:5w3); LPE(22:5); Lyso-PE(0:0/22:5); Lyso-PE(0:0/22:5n3); Lyso-PE(0:0/22:5w3); Lyso-PE(22:5); LysoPE(0:0/22:5); LysoPE(0:0/22:5n3); LysoPE(0:0/22:5w3); LysoPE(22:5); Lysophosphatidylethanolamine(0:0/22:5); Lysophosphatidylethanolamine(0:0/22:5n3); Lysophosphatidylethanolamine(0:0/22:5w3); Lysophosphatidylethanolamine(22:5)   		None	None	None	5.70825	4.18267	8.84175	7.394	4.73525	6.149	3.7285	6.626	5.15233	7.95025	5.4585	6.229	6.27425	4.91	6.87325	5.662	7.9535	6.8785	
527.2678631_MZ	C27H46NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine with formula C27H46NO7P	(7Z; 10Z; 13Z; 16Z; 19Z-docosapentaenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-docosapentaenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/22:5); LPE(0:0/22:5n3); LPE(0:0/22:5w3); LPE(22:5); Lyso-PE(0:0/22:5); Lyso-PE(0:0/22:5n3); Lyso-PE(0:0/22:5w3); Lyso-PE(22:5); LysoPE(0:0/22:5); LysoPE(0:0/22:5n3); LysoPE(0:0/22:5w3); LysoPE(22:5); Lysophosphatidylethanolamine(0:0/22:5); Lysophosphatidylethanolamine(0:0/22:5n3); Lysophosphatidylethanolamine(0:0/22:5w3); Lysophosphatidylethanolamine(22:5)   		None	None	None	10.6593	11.5487	10.8567	10.6205	11.5887	9.685	11.932	11.4113	11.8065	11.2957	11.026	11.056	11.7922	11.402	10.185	11.8457	12.7115	10.8702	
527.2746810_MZ	C27H46NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPhosphatidylethanolamine with formula C27H46NO7P	(7Z; 10Z; 13Z; 16Z; 19Z-docosapentaenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-docosapentaenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/22:5); LPE(0:0/22:5n3); LPE(0:0/22:5w3); LPE(22:5); Lyso-PE(0:0/22:5); Lyso-PE(0:0/22:5n3); Lyso-PE(0:0/22:5w3); Lyso-PE(22:5); LysoPE(0:0/22:5); LysoPE(0:0/22:5n3); LysoPE(0:0/22:5w3); LysoPE(22:5); Lysophosphatidylethanolamine(0:0/22:5); Lysophosphatidylethanolamine(0:0/22:5n3); Lysophosphatidylethanolamine(0:0/22:5w3); Lysophosphatidylethanolamine(22:5)   		None	None	None	10.9427	11.0465	10.238	10.8907	11.147	10.454	12.013	11.4545	12.3938	11.2875	11.4935	11.2832	11.0405	11.628	11.292	11.513	11.2067	11.5325	
529.2743709_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	10.1385	10.1195	9.565	10.153	10.0723	9.937	10.9755	10.3315	11.1685	10.4115	10.295	10.0372	10.2545	10.5487	10.2102	10.149	10.0382	10.342	
529.2818825_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	6.16175	8.11475	8.3425	7.199	8.15625	8.797	7.88025	8.8335	8.87525	8.75175	7.11475	6.016	7.1645	7.69775	8.531	7.968	8.437	8.4875	
529.2828335_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	7.70425	8.65425	9.40475	7.88375	8.49025	9.718	9.3345	9.5495	9.7435	9.01625	9.227	7.5715	8.322	8.7175	8.75125	8.9915	9.673	9.81175	
529.2832638_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	9.52525	9.92025	7.447	9.055	9.379	7.827	7.92875	10.0235	8.70375	8.9515	9.11825	10.2382	10.2028	10.0545	8.13025	10.2735	10.842	8.58825	
529.2834759_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	10.72	11.0285	10.5822	10.1763	10.8225	10.661	10.7175	11.001	11.1962	11.1322	10.9012	11.3835	11.1423	10.7417	10.2385	11.1163	11.9377	10.8865	
529.3283443_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	4.514	6.702	5.37625	3.688	5.105	4.78533	3.27275	3.32833	2.506	3.5715	4.4845	4.24667	5.68625	4.50525	
529.3340768_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	4.401	5.262	5.057	3.7095	4.26	3.876	3.6495	4.119	5.4095	5.251	3.642	4.7515	5.188	3.087	5.239	
529.3374495_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	4.635	3.005	1.908	3.171	2.40033	6.362	6.0225	2.085	5.01	3.776	5.721	4.114	5.372	4.55633	
530.2108244_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	1.268	5.48567	6.98733	4.778	3.2185	4.833	2.0035	4.35867	4.37	3.819	2.6975	4.903	5.36125	2.846	4.122	6.864	4.49167	3.3915	
530.2789918_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	6.96325	5.69125	7.14933	6.08325	6.89	7.518	5.84267	6.3945	8.3885	7.31967	7.34375	6.4635	5.39375	1.114	7.31233	7.2925	2.837	
530.2790181_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	6.2325	5.25	1.572	4.51967	6.96	7.238	6.145	4.93	3.114	5.00367	2.03	2.122	2.7815	3.419	
530.2791214_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	4.0715	5.59267	7.55825	7.236	6.0595	3.009	4.7605	5.11867	6.55175	7.3585	6.83375	6.3615	5.85425	4.43475	5.68067	7.155	7.10733	4.6405	
531.2207114_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	2.597	5.5545	3.736	7.3085	3.02333	0.908	2.20125	3.528	4.61833	3.60225	6.418	6.523	4.0265	3.5085	8.003	3.659	3.4205	
531.2638914_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	9.31	9.01825	8.09825	8.496	9.1005	9.098	9.748	9.3135	10.2065	9.50625	9.24425	9.40125	9.27225	9.55275	8.916	9.2555	9.1505	9.36925	
531.2991156_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	9.9825	10.6648	8.7795	9.2015	9.86375	9.289	9.12725	9.96325	9.9425	10.1362	9.34175	11.4847	10.482	10.497	9.718	11.0095	11.5808	9.63525	
532.1772094_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	6.145	3.74133	6.62625	5.16833	4.07833	4.651	6.0575	6.33	4.286	4.998	5.54025	6.868	4.97	4.97275	6.0615	4.9475	6.0975	5.42025	
532.2608634_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	6.208	5.76475	6.07375	7.10333	7.52667	6.13	7.26675	7.628	7.22075	6.82467	7.02	6.1745	6.15025	7.29	6.18225	6.24167	5.246	7.2	
532.2631605_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	7.6345	7.301	7.93725	8.1325	8.75025	7.81	9.43825	9.41875	9.50175	7.84725	8.70675	7.42125	8.32625	9.15825	8.4315	7.90875	7.15375	9.25925	
532.2673558_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	3.8325	3.54575	4.129	3.776	3.9255	3.783	5.63167	4.147	4.7235	3.9465	2.622	4.24325	4.7325	3.0095	3.339	5.601	4.18867	
532.2958809_MZ	C26H43NO8S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate	Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate		None	None	None	3.2485	4.93225	5.19633	4.79375	4.855	6.595	5.87775	5.4405	7.14475	6.61425	6.09267	5.67425	6.15875	5.57225	4.6705	6.3895	6.34275	6.23	
533.1986295_MZ	C34H67NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0)	D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide  		None	None	None	5.566	4.079	3.592	4.19	8.644	3.716	6.704	5.493	6.872	3.934	7.755	7.607	6.765	
533.2616104_MZ	C34H67NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0)	D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide  		None	None	None	1.692	4.435	3.978	5.742	4.27	4.13	2.273	3.104	3.7655	6.501	3.2195	
533.3073409_MZ	C34H67NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0)	D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide  		None	None	None	4.02	4.75775	4.47233	4.074	3.099	3.4805	4.3525	4.53025	3.80933	4.34225	3.8255	4.213	4.3525	5.672	4.403	5.23667	4.37425	
533.3471231_MZ	C34H67NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0)	D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide  		None	None	None	5.6865	5.05967	5.71167	5.77567	5.71333	5.384	5.81975	5.89725	5.262	5.72533	4.63325	4.99967	5.51867	6.53633	5.79567	5.62833	5.51933	5.27175	
533.4544935_MZ	C34H67NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0)	D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide  		None	None	None	5.42125	5.276	5.14867	5.7385	4.26325	5.638	4.35875	4.889	4.2325	4.37075	4.452	5.5735	3.71025	4.53267	4.874	4.727	4.88925	4.845	
534.2529049_MZ	C34H67NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0)	D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide  		None	None	None	8.0085	2.027	1.696	2.813	2.45175	2.825	3.389	3.295	1.745	2.496	2.663	3.939	4.551	2.177	
534.2637543_MZ	C34H67NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0)	D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide  		None	None	None	3.99567	5.395	4.5	3.85633	5.703	2.937	6.53075	5.13175	6.36375	5.593	5.4865	3.8065	4.33933	6.09467	4.72325	5.16967	4.63167	5.67275	
534.3269245_MZ	C34H67NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0)	D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide  		None	None	None	3.367	2.7055	2.8065	3.0945	2.46	5.56667	3.33325	4.12725	3.50025	4.46225	2.808	3.6465	3.327	2.5705	3.3755	1.83167	3.87425	
535.2270524_MZ	C34H67NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0)	D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide  		None	None	None	2.49	4.915	5.098	4.187	4.307	6.954	2.708	1.258	10.04	6.43	8.583	7.55767	8.696	2.458	
535.2713158_MZ	C34H67NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0)	D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide  		None	None	None	5.76767	6.101	7.54833	9.218	7.25867	7.2895	6.87625	8.62775	6.95567	7.12067	3.534	7.72275	8.6445	5.791	3.4265	4.865	7.88725	
535.2729141_MZ	C34H67NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0)	D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide  		None	None	None	6.69633	7.84433	5.848	9.482	6.88725	9.562	6.495	7.403	5.68775	7.588	5.134	7.2415	11.6305	5.1465	3.84225	6.64775	5.97375	6.30175	
535.2735021_MZ	C34H67NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0)	D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide  		None	None	None	6.48875	6.65175	7.616	6.6195	7.41775	10.54	7.30125	7.341	8.71167	6.86675	6.98525	7.93525	8.908	5.477	5.927	7.22	6.10675	5.70575	
535.3689651_MZ	C34H67NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0)	D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide  		None	None	None	6.09625	6.42	4.01267	4.43867	4.6005	5.047	4.431	6.0695	6.882	5.447	5.31675	7.5085	6.96525	6.64925	3.793	6.17675	5.73825	5.17925	
536.2075514_MZ	C34H67NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0)	D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide  		None	None	None	5.9955	5.974	4.447	5.099	6.89	4.654	2.555	3.285	5.1655	1.501	3.467	7.161	
536.2078391_MZ	C34H67NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0)	D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide  		None	None	None	5.8835	4.98975	5.77175	4.944	5.006	6.681	4.338	6.11975	4.32125	4.46	5.118	5.902	4.36633	4.308	5.83675	6.281	4.79175	5.55325	
536.3234859_MZ	C34H67NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0)	D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide  		None	None	None	2.9805	5.6995	2.985	2.9315	4.1385	3.3365	3.68	4.154	4.847	3.309	2.7985	4.59833	4.52967	3.538	4.641	3.56233	
536.3872387_MZ	C34H67NO3	Un	1.0	None	None	None	None	Putative assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0)	D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide  		None	None	None	4.55725	6.515	4.184	5.459	7.033	6.026	5.45225	5.56025	5.562	4.552	7.7295	4.70825	4.69475	4.70467	7.6185	4.457	7.949	6.539	
537.1514366_MZ	C33H62O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C33H62O5	1-Myristoyl-2-palmitoleoyl-sn-glycerol; DAG(14:0/16:1); DAG(14:0/16:1n7); DAG(14:0/16:1w7); DAG(30:1); DG(14:0/16:1); DG(14:0/16:1n7); DG(14:0/16:1w7); DG(30:1); Diacylglycerol; Diacylglycerol(14:0/16:1); Diacylglycerol(14:0/16:1n7); Diacylglycerol(14:0/16:1w7); Diacylglycerol(30:1); Diglyceride          		None	None	None	5.7095	3.6275	5.582	5.8945	2.9685	4.787	6.533	4.558	3.023	3.4235	5.571	3.895	3.38533	3.46967	6.3945	3.719	3.667	4.3755	
537.1996358_MZ	C33H62O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C33H62O5	1-Myristoyl-2-palmitoleoyl-sn-glycerol; DAG(14:0/16:1); DAG(14:0/16:1n7); DAG(14:0/16:1w7); DAG(30:1); DG(14:0/16:1); DG(14:0/16:1n7); DG(14:0/16:1w7); DG(30:1); Diacylglycerol; Diacylglycerol(14:0/16:1); Diacylglycerol(14:0/16:1n7); Diacylglycerol(14:0/16:1w7); Diacylglycerol(30:1); Diglyceride          		None	None	None	4.64	5.4325	9.033	6.399	2.662	7.029	8.735	6.541	3.321	5.438	4.702	5.00167	6.916	6.5875	
537.2413983_MZ	C33H62O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C33H62O5	1-Myristoyl-2-palmitoleoyl-sn-glycerol; DAG(14:0/16:1); DAG(14:0/16:1n7); DAG(14:0/16:1w7); DAG(30:1); DG(14:0/16:1); DG(14:0/16:1n7); DG(14:0/16:1w7); DG(30:1); Diacylglycerol; Diacylglycerol(14:0/16:1); Diacylglycerol(14:0/16:1n7); Diacylglycerol(14:0/16:1w7); Diacylglycerol(30:1); Diglyceride          		None	None	None	8.27525	7.77225	7.5565	7.21425	7.4885	9.155	7.12175	8.1265	6.80325	7.20725	7.14775	8.61675	6.54425	6.80075	7.6355	8.6685	7.5065	7.6765	
537.2804331_MZ	C33H62O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C33H62O5	1-Myristoyl-2-palmitoleoyl-sn-glycerol; DAG(14:0/16:1); DAG(14:0/16:1n7); DAG(14:0/16:1w7); DAG(30:1); DG(14:0/16:1); DG(14:0/16:1n7); DG(14:0/16:1w7); DG(30:1); Diacylglycerol; Diacylglycerol(14:0/16:1); Diacylglycerol(14:0/16:1n7); Diacylglycerol(14:0/16:1w7); Diacylglycerol(30:1); Diglyceride          		None	None	None	6.48375	5.906	5.12525	6.27875	5.497	7.378	6.353	6.094	6.59525	5.71475	6.842	7.251	5.473	6.015	6.35775	5.849	6.08875	7.11725	
537.2873688_MZ	C33H62O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C33H62O5	1-Myristoyl-2-palmitoleoyl-sn-glycerol; DAG(14:0/16:1); DAG(14:0/16:1n7); DAG(14:0/16:1w7); DAG(30:1); DG(14:0/16:1); DG(14:0/16:1n7); DG(14:0/16:1w7); DG(30:1); Diacylglycerol; Diacylglycerol(14:0/16:1); Diacylglycerol(14:0/16:1n7); Diacylglycerol(14:0/16:1w7); Diacylglycerol(30:1); Diglyceride          		None	None	None	9.55375	9.86	9.9445	9.7485	10.3647	11.363	10.6265	9.8335	10.1535	9.7885	9.264	10.0505	9.819	8.7495	9.22725	10.0667	9.48875	9.50475	
537.2938207_MZ	C33H62O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C33H62O5	1-Myristoyl-2-palmitoleoyl-sn-glycerol; DAG(14:0/16:1); DAG(14:0/16:1n7); DAG(14:0/16:1w7); DAG(30:1); DG(14:0/16:1); DG(14:0/16:1n7); DG(14:0/16:1w7); DG(30:1); Diacylglycerol; Diacylglycerol(14:0/16:1); Diacylglycerol(14:0/16:1n7); Diacylglycerol(14:0/16:1w7); Diacylglycerol(30:1); Diglyceride          		None	None	None	10.4712	9.88825	10.8682	11.0565	10.5825	9.496	11.2257	10.8147	11.8015	10.5183	10.9207	10.9192	10.6233	11.0395	10.457	11.1255	10.5063	10.9385	
537.3840336_MZ	C33H62O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C33H62O5	1-Myristoyl-2-palmitoleoyl-sn-glycerol; DAG(14:0/16:1); DAG(14:0/16:1n7); DAG(14:0/16:1w7); DAG(30:1); DG(14:0/16:1); DG(14:0/16:1n7); DG(14:0/16:1w7); DG(30:1); Diacylglycerol; Diacylglycerol(14:0/16:1); Diacylglycerol(14:0/16:1n7); Diacylglycerol(14:0/16:1w7); Diacylglycerol(30:1); Diglyceride          		None	None	None	3.3665	3.327	1.37333	3.989	1.3255	4.28125	2.7135	3.125	2.74067	5.764	3.132	6.23933	5.40175	6.47167	3.214	3.3275	5.21825	
537.3851655_MZ	C33H62O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C33H62O5	1-Myristoyl-2-palmitoleoyl-sn-glycerol; DAG(14:0/16:1); DAG(14:0/16:1n7); DAG(14:0/16:1w7); DAG(30:1); DG(14:0/16:1); DG(14:0/16:1n7); DG(14:0/16:1w7); DG(30:1); Diacylglycerol; Diacylglycerol(14:0/16:1); Diacylglycerol(14:0/16:1n7); Diacylglycerol(14:0/16:1w7); Diacylglycerol(30:1); Diglyceride          		None	None	None	4.69275	6.4315	5.57975	6.12675	4.87867	4.781	6.24975	4.42525	6.91625	5.98975	7.474	4.34733	6.863	7.61575	6.24325	2.318	5.06867	7.1275	
537.7005069_MZ	C10H12MoN5O7PS3	Un	1.0	None	None	None	None	Putative assignment. Molybdenum cofactor reacts wtih L-cysteine to produce molybdenum cofactor (sulfide), L-alanine, and H2O. Molybdenum cofactor sulphurase catalyzes the reaction.	Moco (sulfide)                 		None	None	None	8.876	7.921	4.963	5.681	7.629	5.449	2.202	3.46	5.138	7.878	5.1825	
538.1934612_MZ	C26H50NO7P	Un	1.0	None	None	None	None	Putative assignment. LysoPC(18:2(9Z,12Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(18:2(9Z,12Z)), in particular, consists of one chain of linoleic acid at the C-1 position. The linoleic acid moiety is derived from seed oils. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Linoleoyl-glycero-3-phosphocholine; LPC(18:2); LPC(18:2/0:0); LPC(18:2n6/0:0); LPC(18:2w6/0:0); LyPC(18:2); LyPC(18:2/0:0); LyPC(18:2n6/0:0); LyPC(18:2w6/0:0); lysoPC a C18:2; LysoPC(18:2); LysoPC(18:2/0:0); LysoPC(18:2n6/0:0); LysoPC(18:2w6/0:0); Lysophosphatidylcholine(18:2); Lysophosphatidylcholine(18:2/0:0); Lysophosphatidylcholine(18:2n6/0:0); Lysophosphatidylcholine(18:2w6/0:0)   		None	None	None	4.577	3.891	4.58175	3.142	2.7225	4.1595	4.33733	3.17833	3.49567	3.40475	5.23467	3.311	3.63733	5.11333	3.596	4.1425	4.6805	
538.2215815_MZ	C26H50NO7P	Un	1.0	None	None	None	None	Putative assignment. LysoPC(18:2(9Z,12Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(18:2(9Z,12Z)), in particular, consists of one chain of linoleic acid at the C-1 position. The linoleic acid moiety is derived from seed oils. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Linoleoyl-glycero-3-phosphocholine; LPC(18:2); LPC(18:2/0:0); LPC(18:2n6/0:0); LPC(18:2w6/0:0); LyPC(18:2); LyPC(18:2/0:0); LyPC(18:2n6/0:0); LyPC(18:2w6/0:0); lysoPC a C18:2; LysoPC(18:2); LysoPC(18:2/0:0); LysoPC(18:2n6/0:0); LysoPC(18:2w6/0:0); Lysophosphatidylcholine(18:2); Lysophosphatidylcholine(18:2/0:0); Lysophosphatidylcholine(18:2n6/0:0); Lysophosphatidylcholine(18:2w6/0:0)   		None	None	None	6.8025	6.398	4.031	5.153	5.31367	3.63	6.2425	4.6215	4.02	5.66333	5.21667	5.74	5.21833	4.14133	4.961	4.463	6.158	3.72875	
539.1132714_MZ	C40H60_circa	Un	1.0	None	None	None	None	Provisional assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	#N/A		None	None	None	0.119	1.776	5.83667	4.579	1.539	2.036	3.7135	2.927	4.706	2.454	2.668	0.009	2.455	4.372	0.001	2.821	3.788	
539.1613883_MZ	C40H60_circa	Un	1.0	None	None	None	None	Provisional assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	#N/A		None	None	None	4.486	0.89	1.4165	4.193	2.158	3.576	2.192	4.55667	3.6595	3.676	5.5455	3.843	4.339	4.5005	5.532	2.287	4.104	3.991	
539.2036664_MZ	C40H60_circa	Un	1.0	None	None	None	None	Provisional assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	#N/A		None	None	None	4.3165	2.984	5.1155	3.49	2.951	2.55467	2.5505	2.697	3.886	5.31933	4.138	2.677	5.656	3.725	4.07	
539.2138810_MZ	C40H60_circa	Un	1.0	None	None	None	None	Provisional assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	#N/A		None	None	None	4.547	6.863	9.554	6.1175	4.623	7.996	2.811	5.248	5.8205	4.65867	4.849	5.27333	6.541	2.6505	2.827	6.5265	6.515	3.724	
539.2347073_MZ	C40H60_circa	Un	1.0	None	None	None	None	Provisional assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	#N/A		None	None	None	5.31933	5.6545	5.6985	6.12675	7.787	5.017	5.83675	5.6925	6.699	6.4835	4.81267	5.7925	6.0485	4.65875	4.8035	5.111	5.70075	5.37267	
539.2752965_MZ	C40H60_circa	Un	1.0	None	None	None	None	Provisional assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	#N/A		None	None	None	5.825	7.4025	5.35975	6.316	7.676	4.933	7.88725	7.885	8.23175	6.997	8.02175	6.22025	6.78167	7.37725	6.493	6.099	5.98125	7.669	
539.2816254_MZ	C40H60_circa	Un	1.0	None	None	None	None	Provisional assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	#N/A		None	None	None	3.7625	2.4485	3.051	4.843	2.733	0.091	3.49125	2.41033	2.794	3.7625	2.74467	2.188	1.984	3.276	4.06275	3.3295	5.47425	
539.2975575_MZ	C40H60	Un	1.0	None	None	None	None	Putative assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	#N/A		None	None	None	7.598	8.233	4.478	6.6765	5.11967	6.657	6.86567	6.089	4.85	6.6295	6.47033	5.83725	5.32833	7.6415	6.07533	8.0075	4.58225	5.83575	
539.3164305_MZ	C40H60	Un	1.0	None	None	None	None	Putative assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	#N/A		None	None	None	7.8955	6.9465	4.659	7.472	4.82275	9.628	4.914	6.771	7.3195	6.33175	5.02475	6.574	6.49125	6.66025	8.2115	8.38533	7.17825	7.68225	
539.3181386_MZ	C40H60	Un	1.0	None	None	None	None	Putative assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	#N/A		None	None	None	7.83425	7.958	4.50825	6.9485	7.67475	9.283	7.90725	8.55475	9.291	7.004	8.07125	8.6045	7.80825	8.14875	8.8335	7.78475	8.74375	9.027	
539.7145657_MZ	C40H60_circa	Un	1.0	None	None	None	None	Provisional assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	#N/A		None	None	None	10.754	7.985	5.842	5.086	7.399	5.3385	2.259	4.234	2.667	9.38	7.724	7.978	
540.3303223_MZ	C26H52NO7P	Un	1.0	None	None	None	None	LysoPhosphatidylcholine with formula C26H52NO7P	1-Vaccenoyl-glycero-3-phosphocholine; LPC(18:1); LPC(18:1/0:0); LPC(18:1n7/0:0); LPC(18:1w7/0:0); LyPC(18:1); LyPC(18:1/0:0); LyPC(18:1n7/0:0); LyPC(18:1w7/0:0); lysoPC a C18:1; LysoPC(18:1); LysoPC(18:1/0:0); LysoPC(18:1n7/0:0); LysoPC(18:1w7/0:0); Lysophosphatidylcholine(18:1); Lysophosphatidylcholine(18:1/0:0); Lysophosphatidylcholine(18:1n7/0:0); Lysophosphatidylcholine(18:1w7/0:0)   		None	None	None	3.505	4.92367	2.5845	2.901	2.82233	5.581	4.7985	3.966	8.752	6.28333	2.06967	3.7255	4.9	4.93867	3.348	
541.1417501_MZ	C27H42O11	Un	1.0	None	None	None	None	Putative assignment. Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide		None	None	None	4.52833	3.41333	5.908	7.529	3.93867	1.45333	2.2995	2.3265	2.55967	1.52	3.83233	0.083	1.9165	1.9145	4.0825	3.371	0.94725	
541.1937445_MZ	C27H42O11	Un	1.0	None	None	None	None	Putative assignment. Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide		None	None	None	2.183	5.0505	3.77467	2.329	3.28833	1.858	2.79375	3.41467	3.70367	2.715	5.078	4.073	3.504	3.117	2.496	3.6435	
541.2516529_MZ	C27H42O11	Un	1.0	None	None	None	None	Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide		None	None	None	6.1555	6.32075	4.8505	7.31533	7.233	4.656	7.039	7.275	7.10325	6.58033	7.605	5.79233	7.66925	8.41825	6.70675	6.1595	5.426	7.19275	
541.2523462_MZ	C27H42O11	Un	1.0	None	None	None	None	Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide		None	None	None	3.8975	4.03167	2.435	4.216	3.22567	3.16925	4.96925	5.2715	5.308	5.20467	3.3265	3.49933	4.55833	4.47667	5.344	4.50767	4.76733	
541.2536882_MZ	C27H42O11	Un	1.0	None	None	None	None	Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide		None	None	None	3.54175	4.675	1.8785	4.377	4.39567	4.039	5.4585	6.41425	6.37075	4.67675	4.89733	4.27867	4.222	5.4605	2.7095	4.38175	6.06275	5.566	
541.2568683_MZ	C27H42O11	Un	1.0	None	None	None	None	Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide		None	None	None	5.07725	4.305	4.9825	3.181	4.2905	5.005	4.48775	5.168	4.03275	3.898	4.4095	5.35275	3.9265	4.36275	4.82275	5.3165	4.88675	4.60475	
541.2688619_MZ	C27H42O11	Un	1.0	None	None	None	None	Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide		None	None	None	7.41025	7.1815	6.32325	7.36175	7.4385	7.76	8.82975	8.38525	8.89025	8.2575	8.0535	7.7555	7.0125	8.586	7.5605	7.966	6.528	8.41675	
541.2700201_MZ	C27H42O11	Un	1.0	None	None	None	None	Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide		None	None	None	8.87525	8.56275	8.2325	8.762	9.4525	8.131	10.3842	10.0243	10.3345	9.0605	9.867	9.19275	8.963	10.0472	9.695	9.142	9.2035	10.0005	
541.2783500_MZ	C27H42O11	Un	1.0	None	None	None	None	Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide		None	None	None	3.767	3.67275	2.294	4.867	4.14867	3.672	4.2335	5.2535	4.361	5.13333	4.18	2.21125	4.22933	5.419	3.714	4.009	5.77133	
541.2941205_MZ	C27H42O11	Un	1.0	None	None	None	None	Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide		None	None	None	2.1965	4.325	3.19267	3.671	2.661	3.03567	4.1815	4.504	4.4795	3.062	4.0	4.4095	3.3275	3.9735	3.861	5.4955	
541.3054193_MZ	C27H42O11	Un	1.0	None	None	None	None	Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide		None	None	None	4.90567	4.9005	4.07425	4.121	4.5785	5.04	5.168	6.1245	4.24425	4.0645	4.82567	5.325	4.4695	5.18067	4.75967	5.169	4.74825	5.53333	
541.3350646_MZ	C27H42O11	Un	1.0	None	None	None	None	Putative assignment. Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide		None	None	None	0.139	3.268	1.649	5.82233	6.985	3.148	2.80033	4.042	3.8	2.2925	2.288	2.0445	3.7705	1.768	1.12	
542.0670934_MZ	C27H42O11_circa	Un	1.0	None	None	None	None	Provisional assignment. Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide		None	None	None	5.681	1.325	3.259	0.65	2.551	2.62	3.1545	2.233	1.189	2.044	1.246	5.19133	
542.2573572_MZ	C27H42O11_circa	Un	1.0	None	None	None	None	Provisional assignment. Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide		None	None	None	3.53	6.0335	4.2755	5.19267	5.60567	3.755	3.46775	5.365	5.783	7.1575	5.313	3.11867	5.04575	5.81325	4.476	4.161	4.9675	5.27025	
542.2654715_MZ	C27H42O11_circa	Un	1.0	None	None	None	None	Provisional assignment. Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide		None	None	None	4.808	5.0	5.989	5.77275	5.291	7.32667	6.3035	6.262	5.93875	5.67033	3.84767	4.925	6.83167	6.30833	3.832	4.15233	6.672	
542.2825187_MZ	C27H42O11_circa	Un	1.0	None	None	None	None	Provisional assignment. Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide		None	None	None	10.1888	10.619	9.49825	10.219	10.9017	11.061	11.3352	10.9535	11.4657	10.3345	10.7725	11.4192	10.5865	11.2895	10.5778	11.558	10.695	10.979	
542.2996889_MZ	C27H42O11_circa	Un	1.0	None	None	None	None	Provisional assignment. Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide		None	None	None	6.3095	6.6705	4.6185	6.848	6.271	3.594	5.77625	6.3675	7.041	6.09633	5.89775	4.41725	4.82375	6.4095	5.644	5.3265	4.75333	6.311	
543.1990148_MZ	C26H43NO9S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine	0		None	None	None	4.49075	3.259	3.266	1.4295	3.47175	3.642	1.94475	3.32325	3.9995	4.1085	3.611	4.577	1.17467	3.97875	4.13125	4.0495	3.15925	4.93225	
543.2607259_MZ	C26H43NO9S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine	0		None	None	None	3.146	4.1115	4.23267	5.80467	3.04267	5.341	3.934	4.111	4.1665	3.73833	3.38033	3.583	5.5495	5.696	3.568	3.979	3.732	
543.2645417_MZ	C26H43NO9S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine	0		None	None	None	5.63575	6.792	5.9675	5.71767	6.60175	5.696	7.94875	8.0505	8.328	7.24275	7.1455	6.847	6.70425	7.36767	6.35475	6.22225	7.17	7.63475	
543.3127773_MZ	C26H43NO9S_circa	Un	1.0	None	None	None	None	Provisional assignment. N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine	0		None	None	None	3.904	4.7055	1.923	4.94533	3.85867	3.535	4.255	3.30625	3.60567	4.2215	2.92	2.4365	4.1035	3.84233	3.588	3.5925	3.787	3.2775	
544.1559450_MZ	C26H43NO9S	Un	1.0	None	None	None	None	Putative assignment. N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine	0		None	None	None	2.746	4.1175	5.12433	3.1925	3.8965	4.285	5.0445	4.48475	4.60825	4.292	4.2115	4.43	4.70625	3.01333	2.78633	7.44967	5.78167	1.71967	
544.2602521_MZ	C26H43NO9S	Un	1.0	None	None	None	None	N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine	0		None	None	None	6.16725	7.40575	6.55375	6.24325	6.08475	5.577	8.212	8.35275	8.46375	7.6285	8.0505	7.322	8.55175	8.1495	6.2315	7.55275	8.3095	8.0175	
545.2171704_MZ	C32H62O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C32H62O5	1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride             		None	None	None	5.689	5.03575	3.812	3.0465	4.60875	5.429	1.70375	4.94375	4.87775	4.743	5.09825	6.36475	3.0235	5.159	4.825	5.7675	4.6745	6.34525	
545.2179707_MZ	C32H62O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C32H62O5	1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride             		None	None	None	4.4	3.8285	3.7595	5.131	2.65767	6.067	3.1245	3.446	4.627	4.03	2.5935	4.14133	4.59775	3.5595	4.055	4.05625	4.135	3.12475	
545.2184519_MZ	C32H62O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C32H62O5	1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride             		None	None	None	8.054	8.03775	7.67075	7.58975	7.1845	8.425	6.963	7.891	7.11175	6.96425	6.9475	7.86825	6.524	6.82275	7.7225	8.123	7.59875	7.628	
545.2558876_MZ	C32H62O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C32H62O5	1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride             		None	None	None	6.4855	2.2055	5.9905	2.464	1.482	1.62033	1.694	4.102	3.75667	3.412	4.1615	3.45433	3.137	3.158	3.14233	
545.2736285_MZ	C32H62O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C32H62O5	1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride             		None	None	None	4.45467	4.685	3.8795	4.13833	5.18867	2.896	5.64225	5.069	5.6775	3.92075	4.505	4.94867	4.74333	5.13325	3.826	5.08875	4.90133	4.76925	
545.2736449_MZ	C32H62O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C32H62O5	1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride             		None	None	None	3.5965	4.466	5.015	5.682	5.616	4.7005	5.003	5.50167	6.50075	4.98167	4.41475	4.224	4.659	6.235	6.682	5.275	4.42433	
545.2781730_MZ	C32H62O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C32H62O5	1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride             		None	None	None	8.2685	8.7235	6.3715	7.33325	8.25475	6.686	6.92075	8.941	8.20725	8.0815	7.64975	8.635	9.09	8.5295	7.2445	9.28425	9.7125	7.527	
545.2792872_MZ	C32H62O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C32H62O5	1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride             		None	None	None	5.431	6.32875	4.555	5.12275	5.783	0.125	3.70725	6.225	4.5665	4.9085	5.539	6.91575	6.837	6.56775	4.721	6.81575	7.699	5.521	
545.3271347_MZ	C32H62O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C32H62O5	1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride             		None	None	None	5.13267	5.66467	5.11675	7.77025	7.00767	6.1075	6.2515	7.934	5.56233	5.57125	4.314	7.78675	8.0775	5.673	5.01575	5.743	6.765	
545.3282593_MZ	C32H62O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C32H62O5	1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride             		None	None	None	2.917	3.26967	5.309	3.662	3.659	4.332	5.5135	5.5305	2.99133	2.60033	1.232	3.0285	4.432	5.393	5.119	4.36133	
546.2427693_MZ	C28H54NO7P	Un	1.0	None	None	None	None	Putative assignment. LysoPC(20:2(11Z,14Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(20:2(11Z,14Z)), in particular, consists of one chain of eicosadienoic acid at the C-1 position. The eicosadienoic acid moiety is derived from fish oils and liver. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Eicosadienoyl-glycero-3-phosphocholine; LPC(20:2); LPC(20:2/0:0); LPC(20:2n6/0:0); LPC(20:2w6/0:0); LyPC(20:2); LyPC(20:2/0:0); LyPC(20:2n6/0:0); LyPC(20:2w6/0:0); LysoPC(20:2); LysoPC(20:2/0:0); LysoPC(20:2n6/0:0); LysoPC(20:2w6/0:0); Lysophosphatidylcholine(20:2); Lysophosphatidylcholine(20:2/0:0); Lysophosphatidylcholine(20:2n6/0:0); Lysophosphatidylcholine(20:2w6/0:0)         		None	None	None	5.99725	6.526	5.60975	6.29575	7.86333	6.582	7.50725	7.41125	6.67125	7.615	7.218	6.498	6.832	7.548	6.674	5.69725	5.79	7.4145	
546.2455620_MZ	C28H54NO7P	Un	1.0	None	None	None	None	Putative assignment. LysoPC(20:2(11Z,14Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(20:2(11Z,14Z)), in particular, consists of one chain of eicosadienoic acid at the C-1 position. The eicosadienoic acid moiety is derived from fish oils and liver. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Eicosadienoyl-glycero-3-phosphocholine; LPC(20:2); LPC(20:2/0:0); LPC(20:2n6/0:0); LPC(20:2w6/0:0); LyPC(20:2); LyPC(20:2/0:0); LyPC(20:2n6/0:0); LyPC(20:2w6/0:0); LysoPC(20:2); LysoPC(20:2/0:0); LysoPC(20:2n6/0:0); LysoPC(20:2w6/0:0); Lysophosphatidylcholine(20:2); Lysophosphatidylcholine(20:2/0:0); Lysophosphatidylcholine(20:2n6/0:0); Lysophosphatidylcholine(20:2w6/0:0)         		None	None	None	5.50567	7.544	5.72233	6.81167	7.56733	2.877	7.25175	7.111	7.68333	8.136	7.04325	5.45025	6.1105	7.33175	6.73833	5.829	4.95233	6.8515	
546.2751203_MZ	C28H54NO7P	Un	1.0	None	None	None	None	Putative assignment. LysoPC(20:2(11Z,14Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(20:2(11Z,14Z)), in particular, consists of one chain of eicosadienoic acid at the C-1 position. The eicosadienoic acid moiety is derived from fish oils and liver. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Eicosadienoyl-glycero-3-phosphocholine; LPC(20:2); LPC(20:2/0:0); LPC(20:2n6/0:0); LPC(20:2w6/0:0); LyPC(20:2); LyPC(20:2/0:0); LyPC(20:2n6/0:0); LyPC(20:2w6/0:0); LysoPC(20:2); LysoPC(20:2/0:0); LysoPC(20:2n6/0:0); LysoPC(20:2w6/0:0); Lysophosphatidylcholine(20:2); Lysophosphatidylcholine(20:2/0:0); Lysophosphatidylcholine(20:2n6/0:0); Lysophosphatidylcholine(20:2w6/0:0)         		None	None	None	2.954	4.456	4.837	2.188	1.90167	3.418	2.829	0.933	3.3855	3.787	5.497	2.7425	3.3465	1.819	1.1745	3.3345	3.138	5.79333	
547.2090131_MZ	C15H22N2O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase.	UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose		None	None	None	2.6485	2.432	4.268	3.1535	2.282	4.523	3.193	3.87	3.534	2.0	2.206	4.094	1.589	4.193	
547.2129361_MZ	C15H22N2O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase.	UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose		None	None	None	4.79275	4.05933	2.2815	3.465	2.8725	5.087	1.257	3.654	2.37367	3.30533	2.761	5.3905	1.8685	3.49075	2.217	4.2735	2.36733	4.604	
547.2711640_MZ	C15H22N2O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase.	UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose		None	None	None	4.60433	4.7345	4.49833	3.171	5.0125	3.153	5.55325	5.42175	5.695	5.158	4.9685	5.0435	4.5155	5.3845	4.39975	4.939	4.593	5.2405	
547.2777706_MZ	C15H22N2O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase.	UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose		None	None	None	3.732	4.2215	4.183	5.94	5.028	4.641	4.056	5.808	2.772	5.882	6.6805	5.30033	3.384	4.516	
547.2906395_MZ	C15H22N2O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase.	UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose		None	None	None	5.48275	6.98975	4.2945	4.88	5.41625	3.865	5.879	5.2895	5.03425	5.586	4.704	6.46175	6.05475	6.95425	5.64725	6.8535	7.15	5.47775	
547.2917752_MZ	C15H22N2O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase.	UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose		None	None	None	3.76	2.46167	4.06075	2.727	1.6965	5.984	4.613	4.97675	4.13475	4.35833	5.17875	3.867	5.37867	4.905	5.29425	5.0475	4.64375	
547.2940634_MZ	C15H22N2O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase.	UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose		None	None	None	4.44733	5.197	4.21525	4.014	5.46067	5.237	7.11875	5.407	7.832	6.67525	6.46967	4.43575	6.19825	4.7845	5.17867	4.70075	6.0215	5.9845	
547.3083076_MZ	C15H22N2O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase.	UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose		None	None	None	7.13633	6.041	6.982	7.49225	7.7825	4.737	8.38675	8.231	9.2025	7.04075	8.68	6.9675	8.709	9.18975	8.19075	7.11425	7.37	8.569	
547.3186098_MZ	C15H22N2O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase.	UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose		None	None	None	4.289	5.3375	3.21133	5.76733	5.077	4.185	4.07175	5.84633	4.8675	5.25233	3.8105	3.6295	6.18425	4.423	2.1145	2.896	5.0125	
547.3249254_MZ	C15H22N2O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase.	UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose		None	None	None	8.07625	7.4365	7.893	8.78275	8.859	7.462	9.99675	9.458	9.82575	8.9155	9.46775	8.9825	8.81475	9.77375	8.98525	9.13725	8.62575	9.44025	
547.3646959_MZ	C15H22N2O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase.	UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose		None	None	None	2.13367	3.594	4.5215	4.95333	5.0185	3.013	2.88	1.8775	3.39	2.3705	
548.2063591_MZ	C15H22N2O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase.	UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose		None	None	None	4.947	5.624	5.23625	5.45267	5.01667	3.702	4.99667	5.1425	5.2215	8.231	7.35467	4.742	6.64167	5.89167	7.644	4.554	4.54867	6.05867	
548.2225468_MZ	C40H54O_circa	Un	1.0	None	None	None	None	Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	cis-3-Hydroxy-b; e-Caroten-3'-one                 		None	None	None	3.709	2.831	3.8185	2.8375	4.127	4.1755	4.34033	3.59967	5.192	4.763	6.0905	4.127	4.70267	5.856	3.304	3.727	5.13033	
548.2612252_MZ	C40H54O_circa	Un	1.0	None	None	None	None	Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	cis-3-Hydroxy-b; e-Caroten-3'-one                 		None	None	None	5.75133	7.5085	6.00525	6.075	6.94275	4.936	7.56725	7.39925	7.3255	6.86467	7.0635	5.6295	5.99525	7.00925	6.51125	6.34	6.21567	7.062	
549.1427382_MZ	C40H54O_circa	Un	1.0	None	None	None	None	Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	cis-3-Hydroxy-b; e-Caroten-3'-one                 		None	None	None	3.1895	4.35633	5.2485	7.399	2.94225	2.35825	3.62833	2.1375	2.136	2.61375	3.32675	1.999	1.47333	0.31	4.83125	3.873	0.82025	
549.1462586_MZ	C40H54O_circa	Un	1.0	None	None	None	None	Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	cis-3-Hydroxy-b; e-Caroten-3'-one                 		None	None	None	1.62725	4.03867	2.625	3.35	3.53133	2.26167	2.494	2.5395	3.28567	1.363	3.12067	0.825	0.764333	0.795667	5.936	1.95133	1.48925	
549.1575955_MZ	C40H54O_circa	Un	1.0	None	None	None	None	Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	cis-3-Hydroxy-b; e-Caroten-3'-one                 		None	None	None	5.291	2.513	7.09425	5.4705	4.23925	3.36	4.73175	5.0295	3.78967	5.2715	5.1595	5.9945	4.6455	4.976	6.477	4.5565	6.335	4.36375	
549.2530552_MZ	C40H54O	Un	1.0	None	None	None	None	Putative assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	cis-3-Hydroxy-b; e-Caroten-3'-one                 		None	None	None	4.348	8.401	7.0005	8.22	4.427	2.39475	4.28025	3.892	7.094	3.99333	6.7155	7.2575	4.3255	3.1595	7.1845	5.765	3.844	
549.2539671_MZ	C40H54O	Un	1.0	None	None	None	None	Putative assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	cis-3-Hydroxy-b; e-Caroten-3'-one                 		None	None	None	4.56025	5.48367	2.34875	5.6285	5.05275	3.416	5.86	6.02725	5.088	5.69625	4.583	6.6675	4.60267	3.64125	3.569	7.2265	5.623	5.61825	
549.2542294_MZ	C40H54O	Un	1.0	None	None	None	None	Putative assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	cis-3-Hydroxy-b; e-Caroten-3'-one                 		None	None	None	3.628	6.6945	4.98375	6.133	7.182	7.087	6.44425	5.643	6.61275	7.37675	5.00567	7.6905	6.45375	4.62167	6.0015	3.69075	5.756	3.487	
549.2596079_MZ	C40H54O	Un	1.0	None	None	None	None	Putative assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	cis-3-Hydroxy-b; e-Caroten-3'-one                 		None	None	None	3.83233	5.73733	1.949	3.60175	5.15367	3.256	4.511	4.2935	4.03575	5.15233	5.02467	6.962	4.98475	3.719	3.78675	5.38067	4.20175	3.9235	
549.2895864_MZ	C40H54O	Un	1.0	None	None	None	None	Putative assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	cis-3-Hydroxy-b; e-Caroten-3'-one                 		None	None	None	7.57133	9.016	7.9365	10.3962	8.7035	4.891	7.6875	8.9315	10.4253	7.3955	7.908	6.76625	10.154	10.356	7.102	6.1875	6.2745	9.79675	
549.3166134_MZ	C40H54O	Un	1.0	None	None	None	None	Putative assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	cis-3-Hydroxy-b; e-Caroten-3'-one                 		None	None	None	8.68375	8.4055	8.5935	8.19075	9.3605	8.647	9.906	9.6255	9.91375	9.15425	9.516	9.37925	8.64925	9.81275	9.21925	9.60575	9.20075	9.6815	
550.2050329_MZ	C40H54O_circa	Un	1.0	None	None	None	None	Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	cis-3-Hydroxy-b; e-Caroten-3'-one                 		None	None	None	3.4875	6.09933	9.20733	5.31475	4.1995	6.632	2.9155	4.53975	5.0875	3.885	4.606	5.403	6.76575	3.0105	2.082	6.785	5.91933	2.8455	
550.2632571_MZ	C40H54O_circa	Un	1.0	None	None	None	None	Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	cis-3-Hydroxy-b; e-Caroten-3'-one                 		None	None	None	3.407	3.001	5.7925	0.211	2.374	2.907	2.12675	3.05867	5.896	4.12433	2.2745	4.934	1.66667	1.999	1.642	4.0855	1.6485	
550.2695343_MZ	C40H54O_circa	Un	1.0	None	None	None	None	Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	cis-3-Hydroxy-b; e-Caroten-3'-one                 		None	None	None	1.116	3.735	3.529	5.851	7.239	4.25	2.688	2.795	3.90275	4.46525	4.206	2.709	4.189	1.963	3.23667	5.919	5.2955	3.496	
550.2731582_MZ	C40H54O_circa	Un	1.0	None	None	None	None	Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396).	cis-3-Hydroxy-b; e-Caroten-3'-one                 		None	None	None	7.707	3.38967	5.3935	4.187	6.463	0.222	2.657	2.117	4.14533	3.97367	2.915	2.25167	5.29933	5.8155	4.93225	2.4275	
551.1566156_MZ	C30H48O7S_or_C27H48O8S	Un	1.0	None	None	None	None	Putative assignment. Triterpenoid or 5b-Cyprinol sulfate	5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate  		None	None	None	4.806	4.757	4.83567	6.16	2.5165	3.9975	4.98725	4.882	4.7015	2.437	5.039	4.195	2.847	2.24	2.4985	3.998	
551.2683498_MZ	C30H48O7S_or_C27H48O8S	Un	1.0	None	None	None	None	Triterpenoid or 5b-Cyprinol sulfate	5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate  		None	None	None	8.475	8.1115	6.619	6.79375	9.138	10.724	8.53275	9.5405	9.6235	7.9935	7.86375	8.0925	8.4445	7.215	8.2065	10.1827	9.06875	9.03825	
551.2687019_MZ	C30H48O7S_or_C27H48O8S	Un	1.0	None	None	None	None	Triterpenoid or 5b-Cyprinol sulfate	5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate  		None	None	None	6.16975	12.498	5.993	6.27275	9.28133	9.98	7.01625	8.98975	7.13225	6.645	9.075	8.70233	8.0345	7.31133	6.3505	8.13325	8.93633	7.921	
551.2687877_MZ	C30H48O7S_or_C27H48O8S	Un	1.0	None	None	None	None	Triterpenoid or 5b-Cyprinol sulfate	5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate  		None	None	None	7.5125	11.2785	5.28867	6.39125	7.58	8.568	4.94825	5.71525	6.272	6.5435	6.94733	9.965	5.82375	6.585	5.74275	8.02467	6.86367	7.11533	
551.2692717_MZ	C30H48O7S_or_C27H48O8S	Un	1.0	None	None	None	None	Triterpenoid or 5b-Cyprinol sulfate	5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate  		None	None	None	7.86067	7.54675	6.842	8.95367	11.9035	9.677	7.49825	9.73	7.428	7.98333	8.3065	9.82567	8.77267	5.96975	5.75675	7.59875	7.20475	7.16525	
551.2705431_MZ	C30H48O7S_or_C27H48O8S	Un	1.0	None	None	None	None	Triterpenoid or 5b-Cyprinol sulfate	5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate  		None	None	None	5.86975	8.53433	7.32875	8.89275	7.86467	9.661	6.581	7.678	8.8735	8.304	8.401	6.7675	9.78675	7.9925	7.326	7.92825	8.1165	6.87525	
551.2711582_MZ	C30H48O7S_or_C27H48O8S	Un	1.0	None	None	None	None	Triterpenoid or 5b-Cyprinol sulfate	5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate  		None	None	None	10.3603	11.421	9.6515	10.1342	10.4948	10.743	10.3802	11.304	10.744	10.4943	10.6705	10.945	10.6875	10.303	9.62125	11.3717	11.2595	10.4362	
551.2853036_MZ	C30H48O7S_or_C27H48O8S	Un	1.0	None	None	None	None	Triterpenoid or 5b-Cyprinol sulfate	5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate  		None	None	None	9.34825	9.639	9.92525	9.9345	10.5205	9.026	11.2522	10.7345	11.5385	10.34	10.7712	10.1163	9.558	11.0857	10.1493	10.5635	10.375	10.821	
551.2976200_MZ	C30H48O7S_or_C27H48O8S	Un	1.0	None	None	None	None	Triterpenoid or 5b-Cyprinol sulfate	5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate  		None	None	None	9.80275	9.7795	8.8425	8.80075	9.70175	9.789	10.1462	9.857	10.5953	9.92425	9.805	9.9225	10.526	9.91125	9.3535	10.1245	9.96475	9.8295	
551.3968371_MZ	C34H64O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C34H64O5	1-Pentadecanoyl-2-palmitoleoyl-sn-glycerol; DAG(15:0/16:1); DAG(15:0/16:1n7); DAG(15:0/16:1w7); DAG(31:1); DG(15:0/16:1); DG(15:0/16:1n7); DG(15:0/16:1w7); DG(31:1); Diacylglycerol; Diacylglycerol(15:0/16:1); Diacylglycerol(15:0/16:1n7); Diacylglycerol(15:0/16:1w7); Diacylglycerol(31:1); Diglyceride          		None	None	None	2.79725	5.19875	1.741	4.6245	3.3985	2.653	5.02975	5.121	4.3445	3.611	4.585	3.00975	6.752	4.66775	4.66633	3.24275	3.2285	4.3785	
552.1966012_MZ	C34H64O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C34H64O5	1-Pentadecanoyl-2-palmitoleoyl-sn-glycerol; DAG(15:0/16:1); DAG(15:0/16:1n7); DAG(15:0/16:1w7); DAG(31:1); DG(15:0/16:1); DG(15:0/16:1n7); DG(15:0/16:1w7); DG(31:1); Diacylglycerol; Diacylglycerol(15:0/16:1); Diacylglycerol(15:0/16:1n7); Diacylglycerol(15:0/16:1w7); Diacylglycerol(31:1); Diglyceride          		None	None	None	6.8415	4.3635	3.251	3.702	2.5	1.952	4.3365	1.8765	3.1545	1.3425	6.324	4.125	
552.2034041_MZ	C34H64O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C34H64O5	1-Pentadecanoyl-2-palmitoleoyl-sn-glycerol; DAG(15:0/16:1); DAG(15:0/16:1n7); DAG(15:0/16:1w7); DAG(31:1); DG(15:0/16:1); DG(15:0/16:1n7); DG(15:0/16:1w7); DG(31:1); Diacylglycerol; Diacylglycerol(15:0/16:1); Diacylglycerol(15:0/16:1n7); Diacylglycerol(15:0/16:1w7); Diacylglycerol(31:1); Diglyceride          		None	None	None	4.1725	2.732	4.15675	3.635	3.351	5.644	2.05467	3.46975	3.392	3.314	1.75675	4.8315	3.50325	4.00025	1.57067	6.06133	3.56875	2.46	
552.2276183_MZ	C34H64O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C34H64O5	1-Pentadecanoyl-2-palmitoleoyl-sn-glycerol; DAG(15:0/16:1); DAG(15:0/16:1n7); DAG(15:0/16:1w7); DAG(31:1); DG(15:0/16:1); DG(15:0/16:1n7); DG(15:0/16:1w7); DG(31:1); Diacylglycerol; Diacylglycerol(15:0/16:1); Diacylglycerol(15:0/16:1n7); Diacylglycerol(15:0/16:1w7); Diacylglycerol(31:1); Diglyceride          		None	None	None	2.891	3.4825	2.256	7.074	3.86867	1.5815	3.29925	1.545	2.434	2.145	5.48667	6.4905	3.626	2.667	2.186	2.2245	
553.2456015_MZ	C33H62O6_circa	Un	1.0	None	None	None	None	Provisional assignment. TG(10:0/10:0/10:0) or tricapric glyceride is a tridecanoic acid triglyceride or medium chain triglyceride. Triglycerides (TGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid tri-esters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(10:0/10:0/10:0), in particular, consists of one chain of decanoic acid at the C-1 position, one chain of decanoic acid at the C-2 position and one chain of decanoic acid acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org). TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols.	1; 2;  3-Propanetriyl-Decanoate; 1; 2;  3-Propanetriyl-Decanoic acid; 2; 3-Bis(decanoyloxy)propyl decanoate; 2; 3-Bis(decanoyloxy)propyl decanoate (ACD/Name 4.0); 2; 3-Bis(decanoyloxy)propyl decanoic acid; Capric acid triglyceride; Glycerol tricaprate; Glycerol tricaprin; Glycerol tridecanoate; Glycerol tridecanoic acid; Glyceryl tridecanoate; Glyceryl tridecanoic acid; Tri-Decanoin; Tri-N-caprin; Tricapric glyceride; Tricaprin; Tridecanoin         		None	None	None	3.202	4.4	3.12	4.296	4.65067	7.691	3.94733	3.76175	3.335	2.95733	4.59067	6.8495	4.20867	4.028	4.1035	3.417	3.7	3.54533	
553.2803069_MZ	C33H62O6	Un	1.0	None	None	None	None	Putative assignment. TG(10:0/10:0/10:0) or tricapric glyceride is a tridecanoic acid triglyceride or medium chain triglyceride. Triglycerides (TGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid tri-esters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(10:0/10:0/10:0), in particular, consists of one chain of decanoic acid at the C-1 position, one chain of decanoic acid at the C-2 position and one chain of decanoic acid acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org). TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols.	1; 2;  3-Propanetriyl-Decanoate; 1; 2;  3-Propanetriyl-Decanoic acid; 2; 3-Bis(decanoyloxy)propyl decanoate; 2; 3-Bis(decanoyloxy)propyl decanoate (ACD/Name 4.0); 2; 3-Bis(decanoyloxy)propyl decanoic acid; Capric acid triglyceride; Glycerol tricaprate; Glycerol tricaprin; Glycerol tridecanoate; Glycerol tridecanoic acid; Glyceryl tridecanoate; Glyceryl tridecanoic acid; Tri-Decanoin; Tri-N-caprin; Tricapric glyceride; Tricaprin; Tridecanoin         		None	None	None	6.2495	7.1425	6.6395	6.1585	6.22325	8.179	6.9025	6.44825	6.32275	6.294	5.935	7.091	5.5165	6.11975	6.19725	7.785	7.45	6.6395	
553.2837186_MZ	C33H62O6	Un	1.0	None	None	None	None	Putative assignment. TG(10:0/10:0/10:0) or tricapric glyceride is a tridecanoic acid triglyceride or medium chain triglyceride. Triglycerides (TGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid tri-esters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(10:0/10:0/10:0), in particular, consists of one chain of decanoic acid at the C-1 position, one chain of decanoic acid at the C-2 position and one chain of decanoic acid acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org). TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols.	1; 2;  3-Propanetriyl-Decanoate; 1; 2;  3-Propanetriyl-Decanoic acid; 2; 3-Bis(decanoyloxy)propyl decanoate; 2; 3-Bis(decanoyloxy)propyl decanoate (ACD/Name 4.0); 2; 3-Bis(decanoyloxy)propyl decanoic acid; Capric acid triglyceride; Glycerol tricaprate; Glycerol tricaprin; Glycerol tridecanoate; Glycerol tridecanoic acid; Glyceryl tridecanoate; Glyceryl tridecanoic acid; Tri-Decanoin; Tri-N-caprin; Tricapric glyceride; Tricaprin; Tridecanoin         		None	None	None	7.1275	9.04225	7.427	7.485	7.9585	9.575	8.6275	9.23525	8.599	8.21575	8.966	8.9925	8.354	8.233	7.307	9.342	8.34575	8.235	
553.2838495_MZ	C33H62O6	Un	1.0	None	None	None	None	Putative assignment. TG(10:0/10:0/10:0) or tricapric glyceride is a tridecanoic acid triglyceride or medium chain triglyceride. Triglycerides (TGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid tri-esters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(10:0/10:0/10:0), in particular, consists of one chain of decanoic acid at the C-1 position, one chain of decanoic acid at the C-2 position and one chain of decanoic acid acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org). TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols.	1; 2;  3-Propanetriyl-Decanoate; 1; 2;  3-Propanetriyl-Decanoic acid; 2; 3-Bis(decanoyloxy)propyl decanoate; 2; 3-Bis(decanoyloxy)propyl decanoate (ACD/Name 4.0); 2; 3-Bis(decanoyloxy)propyl decanoic acid; Capric acid triglyceride; Glycerol tricaprate; Glycerol tricaprin; Glycerol tridecanoate; Glycerol tridecanoic acid; Glyceryl tridecanoate; Glyceryl tridecanoic acid; Tri-Decanoin; Tri-N-caprin; Tricapric glyceride; Tricaprin; Tridecanoin         		None	None	None	6.846	8.91767	6.17175	6.682	6.7195	9.135	7.519	7.38525	7.41225	7.32575	7.06875	7.973	7.148	6.724	6.60525	8.701	7.36625	7.70525	
553.2875035_MZ	C33H62O6	Un	1.0	None	None	None	None	Putative assignment. TG(10:0/10:0/10:0) or tricapric glyceride is a tridecanoic acid triglyceride or medium chain triglyceride. Triglycerides (TGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid tri-esters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(10:0/10:0/10:0), in particular, consists of one chain of decanoic acid at the C-1 position, one chain of decanoic acid at the C-2 position and one chain of decanoic acid acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org). TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols.	1; 2;  3-Propanetriyl-Decanoate; 1; 2;  3-Propanetriyl-Decanoic acid; 2; 3-Bis(decanoyloxy)propyl decanoate; 2; 3-Bis(decanoyloxy)propyl decanoate (ACD/Name 4.0); 2; 3-Bis(decanoyloxy)propyl decanoic acid; Capric acid triglyceride; Glycerol tricaprate; Glycerol tricaprin; Glycerol tridecanoate; Glycerol tridecanoic acid; Glyceryl tridecanoate; Glyceryl tridecanoic acid; Tri-Decanoin; Tri-N-caprin; Tricapric glyceride; Tricaprin; Tridecanoin         		None	None	None	10.7618	10.8162	10.956	11.5763	11.6055	11.495	11.7367	11.571	12.027	11.7563	11.5548	11.611	11.5293	11.8575	11.3728	12.0142	11.4913	11.6337	
553.2972921_MZ	C33H62O6	Un	1.0	None	None	None	None	Putative assignment. TG(10:0/10:0/10:0) or tricapric glyceride is a tridecanoic acid triglyceride or medium chain triglyceride. Triglycerides (TGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid tri-esters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(10:0/10:0/10:0), in particular, consists of one chain of decanoic acid at the C-1 position, one chain of decanoic acid at the C-2 position and one chain of decanoic acid acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org). TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols.	1; 2;  3-Propanetriyl-Decanoate; 1; 2;  3-Propanetriyl-Decanoic acid; 2; 3-Bis(decanoyloxy)propyl decanoate; 2; 3-Bis(decanoyloxy)propyl decanoate (ACD/Name 4.0); 2; 3-Bis(decanoyloxy)propyl decanoic acid; Capric acid triglyceride; Glycerol tricaprate; Glycerol tricaprin; Glycerol tridecanoate; Glycerol tridecanoic acid; Glyceryl tridecanoate; Glyceryl tridecanoic acid; Tri-Decanoin; Tri-N-caprin; Tricapric glyceride; Tricaprin; Tridecanoin         		None	None	None	2.546	3.5355	2.493	6.61725	5.3835	3.9565	5.148	5.3845	4.3325	5.5965	4.7525	4.5255	4.4205	4.6435	2.85	3.63	4.0315	
553.3531057_MZ	C33H62O6	Un	1.0	None	None	None	None	Putative assignment. TG(10:0/10:0/10:0) or tricapric glyceride is a tridecanoic acid triglyceride or medium chain triglyceride. Triglycerides (TGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid tri-esters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(10:0/10:0/10:0), in particular, consists of one chain of decanoic acid at the C-1 position, one chain of decanoic acid at the C-2 position and one chain of decanoic acid acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org). TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols.	1; 2;  3-Propanetriyl-Decanoate; 1; 2;  3-Propanetriyl-Decanoic acid; 2; 3-Bis(decanoyloxy)propyl decanoate; 2; 3-Bis(decanoyloxy)propyl decanoate (ACD/Name 4.0); 2; 3-Bis(decanoyloxy)propyl decanoic acid; Capric acid triglyceride; Glycerol tricaprate; Glycerol tricaprin; Glycerol tridecanoate; Glycerol tridecanoic acid; Glyceryl tridecanoate; Glyceryl tridecanoic acid; Tri-Decanoin; Tri-N-caprin; Tricapric glyceride; Tricaprin; Tridecanoin         		None	None	None	4.9105	6.57	4.858	4.5045	3.293	4.107	4.0315	5.5925	4.073	7.2075	4.199	1.559	2.518	5.685	3.6185	4.156	
554.2657556_MZ	C34H69NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. Cer(t18:0/16:0) belongs to the class of phytoceramides (N-Acyl-4-hydroxysphinganine), which are involved in sphingolipid metabolism. Phytoceramides are generated from dihydroceramides via the enzyme C4-hydroxylase [EC:1.14.-.-], and are then converted to phytosphingosine via the enzyme N-acylsphingosine amidohydrolase [EC:3.5.1.23].	Ceramide (t18:0/16:0)                 		None	None	None	4.83533	5.7275	5.396	4.0905	4.843	6.279	3.022	4.79625	4.11367	6.074	5.82	5.35075	7.496	1.629	2.91433	5.53567	5.536	
555.2268619_MZ	C40H56_circa	Un	1.0	None	None	None	None	Provisional assignment. B-Carotene or cis-y,y-Carotene or cis-b,b-Carotene or Lycopene or Alpha-Carotene	(all-E)-1; 1'-(3; 7; 12; 16-Tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis; (all-E)-1; 1'-(3; 7; 12; 16-tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis[2; 6; 6-trimethyl-Cyclohexene; All-E-b-Carotene; All-epsilon-beta-Carotene; All-trans-b-Carotene; All-trans-beta-Carotene; b-Carotene; beta-Carotene; Betacarotene; BetaVit; Carotaben; Carotene Base 80S; Food Orange 5; KPMK; Lucaratin; Lucarotin; Lurotin; Provatene; Provatenol; Rovimix b-carotene; Serlabo; Solatene 		None	None	None	3.95	3.817	4.697	4.4935	6.22825	4.552	5.0025	4.271	4.4275	5.35275	2.107	4.514	3.45633	2.28033	3.34325	5.429	5.2165	3.2905	
555.2927821_MZ	C40H56	Un	1.0	None	None	None	None	Putative assignment. B-Carotene or cis-y,y-Carotene or cis-b,b-Carotene or Lycopene or Alpha-Carotene	(all-E)-1; 1'-(3; 7; 12; 16-Tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis; (all-E)-1; 1'-(3; 7; 12; 16-tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis[2; 6; 6-trimethyl-Cyclohexene; All-E-b-Carotene; All-epsilon-beta-Carotene; All-trans-b-Carotene; All-trans-beta-Carotene; b-Carotene; beta-Carotene; Betacarotene; BetaVit; Carotaben; Carotene Base 80S; Food Orange 5; KPMK; Lucaratin; Lucarotin; Lurotin; Provatene; Provatenol; Rovimix b-carotene; Serlabo; Solatene 		None	None	None	5.341	8.1945	3.9115	5.185	5.19967	4.348	4.78333	6.459	4.56025	6.3995	6.43	6.9885	6.642	5.399	5.364	5.99333	5.27567	5.339	
555.2945307_MZ	C40H56	Un	1.0	None	None	None	None	Putative assignment. B-Carotene or cis-y,y-Carotene or cis-b,b-Carotene or Lycopene or Alpha-Carotene	(all-E)-1; 1'-(3; 7; 12; 16-Tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis; (all-E)-1; 1'-(3; 7; 12; 16-tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis[2; 6; 6-trimethyl-Cyclohexene; All-E-b-Carotene; All-epsilon-beta-Carotene; All-trans-b-Carotene; All-trans-beta-Carotene; b-Carotene; beta-Carotene; Betacarotene; BetaVit; Carotaben; Carotene Base 80S; Food Orange 5; KPMK; Lucaratin; Lucarotin; Lurotin; Provatene; Provatenol; Rovimix b-carotene; Serlabo; Solatene 		None	None	None	8.01525	7.11725	9.6015	10.0063	9.049	7.633	9.304	8.68275	8.964	9.67725	8.77425	8.52575	9.07825	9.25325	9.19825	9.407	8.6055	8.5225	
555.3171536_MZ	C40H56	Un	1.0	None	None	None	None	Putative assignment. B-Carotene or cis-y,y-Carotene or cis-b,b-Carotene or Lycopene or Alpha-Carotene	(all-E)-1; 1'-(3; 7; 12; 16-Tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis; (all-E)-1; 1'-(3; 7; 12; 16-tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis[2; 6; 6-trimethyl-Cyclohexene; All-E-b-Carotene; All-epsilon-beta-Carotene; All-trans-b-Carotene; All-trans-beta-Carotene; b-Carotene; beta-Carotene; Betacarotene; BetaVit; Carotaben; Carotene Base 80S; Food Orange 5; KPMK; Lucaratin; Lucarotin; Lurotin; Provatene; Provatenol; Rovimix b-carotene; Serlabo; Solatene 		None	None	None	5.6665	7.1715	3.5035	8.53525	9.11433	7.439	5.6255	6.6475	7.16175	6.497	6.9755	7.18	6.04333	7.97275	6.4215	8.0415	6.229	7.3965	
556.1632037_MZ	C40H56_circa	Un	1.0	None	None	None	None	Provisional assignment. B-Carotene or cis-y,y-Carotene or cis-b,b-Carotene or Lycopene or Alpha-Carotene	(all-E)-1; 1'-(3; 7; 12; 16-Tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis; (all-E)-1; 1'-(3; 7; 12; 16-tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis[2; 6; 6-trimethyl-Cyclohexene; All-E-b-Carotene; All-epsilon-beta-Carotene; All-trans-b-Carotene; All-trans-beta-Carotene; b-Carotene; beta-Carotene; Betacarotene; BetaVit; Carotaben; Carotene Base 80S; Food Orange 5; KPMK; Lucaratin; Lucarotin; Lurotin; Provatene; Provatenol; Rovimix b-carotene; Serlabo; Solatene 		None	None	None	2.867	7.6035	3.424	3.0995	1.985	1.805	1.031	0.972	4.607	3.0015	4.658	0.196	3.292	4.447	2.29	
556.2676640_MZ	C40H56_circa	Un	1.0	None	None	None	None	Provisional assignment. B-Carotene or cis-y,y-Carotene or cis-b,b-Carotene or Lycopene or Alpha-Carotene	(all-E)-1; 1'-(3; 7; 12; 16-Tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis; (all-E)-1; 1'-(3; 7; 12; 16-tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis[2; 6; 6-trimethyl-Cyclohexene; All-E-b-Carotene; All-epsilon-beta-Carotene; All-trans-b-Carotene; All-trans-beta-Carotene; b-Carotene; beta-Carotene; Betacarotene; BetaVit; Carotaben; Carotene Base 80S; Food Orange 5; KPMK; Lucaratin; Lucarotin; Lurotin; Provatene; Provatenol; Rovimix b-carotene; Serlabo; Solatene 		None	None	None	7.349	8.29475	7.98375	7.9745	8.674	7.206	9.5565	9.413	9.8965	8.13925	9.14875	8.30275	8.51125	9.7695	8.60025	8.06275	7.807	9.166	
556.3312888_MZ	C40H56_circa	Un	1.0	None	None	None	None	Provisional assignment. B-Carotene or cis-y,y-Carotene or cis-b,b-Carotene or Lycopene or Alpha-Carotene	(all-E)-1; 1'-(3; 7; 12; 16-Tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis; (all-E)-1; 1'-(3; 7; 12; 16-tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis[2; 6; 6-trimethyl-Cyclohexene; All-E-b-Carotene; All-epsilon-beta-Carotene; All-trans-b-Carotene; All-trans-beta-Carotene; b-Carotene; beta-Carotene; Betacarotene; BetaVit; Carotaben; Carotene Base 80S; Food Orange 5; KPMK; Lucaratin; Lucarotin; Lurotin; Provatene; Provatenol; Rovimix b-carotene; Serlabo; Solatene 		None	None	None	4.11833	3.8095	4.55433	3.9835	3.69267	5.2315	6.23025	7.2175	5.649	6.0335	5.544	4.72525	2.9705	2.0445	3.95867	4.57067	3.27333	
556.3317545_MZ	C40H56_circa	Un	1.0	None	None	None	None	Provisional assignment. B-Carotene or cis-y,y-Carotene or cis-b,b-Carotene or Lycopene or Alpha-Carotene	(all-E)-1; 1'-(3; 7; 12; 16-Tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis; (all-E)-1; 1'-(3; 7; 12; 16-tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis[2; 6; 6-trimethyl-Cyclohexene; All-E-b-Carotene; All-epsilon-beta-Carotene; All-trans-b-Carotene; All-trans-beta-Carotene; b-Carotene; beta-Carotene; Betacarotene; BetaVit; Carotaben; Carotene Base 80S; Food Orange 5; KPMK; Lucaratin; Lucarotin; Lurotin; Provatene; Provatenol; Rovimix b-carotene; Serlabo; Solatene 		None	None	None	3.89075	4.949	4.97833	2.6015	4.68875	6.0725	4.49725	3.66533	6.12367	2.756	3.05925	3.3115	5.362	5.8	5.84867	3.30033	
557.1657760_MZ	C34H69NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides.	0		None	None	None	2.6885	4.22233	2.37533	6.208	3.0775	3.545	3.46475	1.336	1.7785	3.004	1.125	3.0005	4.1115	2.2775	0.7365	3.772	6.564	2.191	
557.2320004_MZ	C34H69NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides.	0		None	None	None	7.169	7.00125	6.87175	7.4545	7.1865	7.097	6.77375	6.82775	7.14125	6.82825	6.72375	7.59075	6.7465	7.30425	6.61225	7.38025	7.46775	6.8655	
558.1877639_MZ	C34H69NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides.	0		None	None	None	2.5605	5.42	7.91867	5.052	3.66767	5.474	2.667	4.42	3.91775	3.138	3.33175	4.4095	6.11267	2.395	4.851	5.50267	0.355	
558.2406121_MZ	C34H69NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides.	0		None	None	None	3.985	3.8255	3.373	3.043	0.686	7.1475	2.365	3.893	5.12033	3.891	4.0615	2.464	2.472	3.659	
559.2519315_MZ	C35H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C35H60O5	1-Myristoyl-2-stearidonoyl-sn-glycerol; DAG(14:0/18:4); DAG(14:0/18:4n3); DAG(14:0/18:4w3); DAG(32:4); DG(14:0/18:4); DG(14:0/18:4n3); DG(14:0/18:4w3); DG(32:4); Diacylglycerol; Diacylglycerol(14:0/18:4); Diacylglycerol(14:0/18:4n3); Diacylglycerol(14:0/18:4w3); Diacylglycerol(32:4); Diglyceride          		None	None	None	3.309	3.03375	4.1705	2.31	4.52825	3.76675	4.68725	4.8935	3.41	4.1725	3.46975	4.4965	2.394	3.768	4.092	4.503	
559.2891054_MZ	C35H60O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C35H60O5	1-Myristoyl-2-stearidonoyl-sn-glycerol; DAG(14:0/18:4); DAG(14:0/18:4n3); DAG(14:0/18:4w3); DAG(32:4); DG(14:0/18:4); DG(14:0/18:4n3); DG(14:0/18:4w3); DG(32:4); Diacylglycerol; Diacylglycerol(14:0/18:4); Diacylglycerol(14:0/18:4n3); Diacylglycerol(14:0/18:4w3); Diacylglycerol(32:4); Diglyceride          		None	None	None	8.79625	8.593	9.08925	9.471	9.50375	8.207	9.95475	9.64975	10.3085	8.99175	9.715	9.71325	9.02925	10.3935	9.54475	9.3625	9.2915	9.81425	
559.2963030_MZ	C35H60O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C35H60O5	1-Myristoyl-2-stearidonoyl-sn-glycerol; DAG(14:0/18:4); DAG(14:0/18:4n3); DAG(14:0/18:4w3); DAG(32:4); DG(14:0/18:4); DG(14:0/18:4n3); DG(14:0/18:4w3); DG(32:4); Diacylglycerol; Diacylglycerol(14:0/18:4); Diacylglycerol(14:0/18:4n3); Diacylglycerol(14:0/18:4w3); Diacylglycerol(32:4); Diglyceride          		None	None	None	7.2075	7.2035	5.2415	6.83933	7.24967	6.2265	7.03575	6.9665	6.484	7.67133	6.11475	6.08925	6.7025	6.28433	6.624	5.765	6.438	
560.2115996_MZ	C33H64O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C33H64O5	1-Myristoyl-2-palmitoyl-sn-glycerol; DAG(14:0/16:0); DAG(30:0); DG(14:0/16:0); DG(30:0); Diacylglycerol; Diacylglycerol(14:0/16:0); Diacylglycerol(30:0); Diglyceride             		None	None	None	4.0375	4.002	3.733	3.976	4.04767	4.032	4.5535	3.604	3.42775	4.29767	3.80333	4.50067	5.554	4.6375	4.667	5.448	4.091	
560.2148172_MZ	C33H64O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C33H64O5	1-Myristoyl-2-palmitoyl-sn-glycerol; DAG(14:0/16:0); DAG(30:0); DG(14:0/16:0); DG(30:0); Diacylglycerol; Diacylglycerol(14:0/16:0); Diacylglycerol(30:0); Diglyceride             		None	None	None	4.857	3.4595	6.4905	2.90867	3.2195	2.0295	1.17	2.27	5.1095	4.6165	3.3105	2.439	2.438	3.196	3.38	
561.2064610_MZ	C33H54O7	Un	1.0	None	None	None	None	Putative assignment. Cholesterol glucuronide is a natural human metabolite of Cholesterol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	Cholest-5-en-3beta-yl beta-D-glucopyranosiduronic acid; Cholest-5-en-3beta-yl beta-delta-glucopyranosiduronic acid; Cholesterol glucopyranosiduronate; Cholesterol glucosiduronate; Cholesteryl beta-D-glucosiduronic acid; Cholesteryl beta-D-glucuronide; Cholesteryl beta-delta-glucosiduronic acid; Cholesteryl-glucopyranosiduronic acid; Cholesterylglucopyranosiduronic acid             		None	None	None	7.5065	7.147	6.3885	6.41725	6.36575	7.868	6.3985	7.79175	7.001	6.7375	6.998	7.62525	6.92075	6.60425	6.66075	7.296	7.22825	7.2365	
561.3013190_MZ	C33H54O7	Un	1.0	None	None	None	None	Putative assignment. Cholesterol glucuronide is a natural human metabolite of Cholesterol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	Cholest-5-en-3beta-yl beta-D-glucopyranosiduronic acid; Cholest-5-en-3beta-yl beta-delta-glucopyranosiduronic acid; Cholesterol glucopyranosiduronate; Cholesterol glucosiduronate; Cholesteryl beta-D-glucosiduronic acid; Cholesteryl beta-D-glucuronide; Cholesteryl beta-delta-glucosiduronic acid; Cholesteryl-glucopyranosiduronic acid; Cholesterylglucopyranosiduronic acid             		None	None	None	3.65	3.514	2.426	3.12933	3.579	4.25925	5.0385	5.9025	4.1495	4.80833	3.19975	3.67475	5.5445	3.81933	3.207	4.686	4.5705	
561.3078605_MZ	C33H54O7	Un	1.0	None	None	None	None	Putative assignment. Cholesterol glucuronide is a natural human metabolite of Cholesterol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	Cholest-5-en-3beta-yl beta-D-glucopyranosiduronic acid; Cholest-5-en-3beta-yl beta-delta-glucopyranosiduronic acid; Cholesterol glucopyranosiduronate; Cholesterol glucosiduronate; Cholesteryl beta-D-glucosiduronic acid; Cholesteryl beta-D-glucuronide; Cholesteryl beta-delta-glucosiduronic acid; Cholesteryl-glucopyranosiduronic acid; Cholesterylglucopyranosiduronic acid             		None	None	None	8.04875	8.05325	7.79425	8.8175	8.8745	7.599	9.805	9.83825	10.3892	9.63367	9.324	8.13675	9.7665	10.472	8.696	7.85125	8.55875	10.0575	
562.1193737_MZ	C36H69NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. Ceramide with formula C36H69NO3	0		None	None	None	3.46233	3.977	3.382	2.529	4.425	3.4625	3.493	3.9315	2.966	4.11767	4.096	3.5895	4.1125	4.657	3.946	4.261	
562.2438914_MZ	C36H69NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. Ceramide with formula C36H69NO3	0		None	None	None	4.572	3.893	2.922	1.439	5.5755	4.4185	5.8015	4.762	3.935	4.7055	
563.1966800_MZ	C29H24O12	Un	1.0	None	None	None	None	Putative assignment. Theaflavins are polyphenols that are formed from catechins in tea leaves during the enzymatic oxidation (called fermentation by the tea trade) of tea leaves (Wikipedia).	Theaflavin; Theaflavine		None	None	None	5.681	6.3485	4.79233	5.6	4.88	4.15767	4.795	5.58633	5.779	4.78267	4.8135	5.03625	4.69167	5.1435	3.3075	5.442	3.5055	
563.2247537_MZ	C29H24O12	Un	1.0	None	None	None	None	Putative assignment. Theaflavins are polyphenols that are formed from catechins in tea leaves during the enzymatic oxidation (called fermentation by the tea trade) of tea leaves (Wikipedia).	Theaflavin; Theaflavine		None	None	None	4.95333	6.6055	5.38733	6.096	5.249	5.026	5.2985	4.5855	5.7075	5.7065	4.85133	5.8135	6.454	5.8615	6.2045	4.5775	5.6965	5.835	
563.2664853_MZ	C29H24O12	Un	1.0	None	None	None	None	Putative assignment. Theaflavins are polyphenols that are formed from catechins in tea leaves during the enzymatic oxidation (called fermentation by the tea trade) of tea leaves (Wikipedia).	Theaflavin; Theaflavine		None	None	None	6.29275	7.17225	6.21225	7.4385	7.17375	7.631	5.89125	6.4895	6.69125	7.41	5.9335	7.1445	7.57125	5.47225	5.43475	6.91625	7.08575	5.7535	
563.3113241_MZ	C35H64O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C35H64O5	1-Myristoyl-2-linoleoyl-sn-glycerol; DAG(14:0/18:2); DAG(14:0/18:2n6); DAG(14:0/18:2w6); DAG(32:2); DG(14:0/18:2); DG(14:0/18:2n6); DG(14:0/18:2w6); DG(32:2); Diacylglycerol; Diacylglycerol(14:0/18:2); Diacylglycerol(14:0/18:2n6); Diacylglycerol(14:0/18:2w6); Diacylglycerol(32:2); Diglyceride          		None	None	None	4.12433	5.21	3.708	3.51333	4.63167	5.1735	4.6495	5.066	4.4685	4.45575	3.454	4.16033	4.37625	3.619	3.564	4.3705	4.93775	
563.3180722_MZ	C35H64O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C35H64O5	1-Myristoyl-2-linoleoyl-sn-glycerol; DAG(14:0/18:2); DAG(14:0/18:2n6); DAG(14:0/18:2w6); DAG(32:2); DG(14:0/18:2); DG(14:0/18:2n6); DG(14:0/18:2w6); DG(32:2); Diacylglycerol; Diacylglycerol(14:0/18:2); Diacylglycerol(14:0/18:2n6); Diacylglycerol(14:0/18:2w6); Diacylglycerol(32:2); Diglyceride          		None	None	None	6.613	6.923	6.2885	5.853	7.669	6.403	8.47175	8.10725	8.341	6.2605	7.84975	7.75325	7.16725	8.2635	7.53075	7.72775	7.70525	7.93475	
563.3343559_MZ	C35H64O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C35H64O5	1-Myristoyl-2-linoleoyl-sn-glycerol; DAG(14:0/18:2); DAG(14:0/18:2n6); DAG(14:0/18:2w6); DAG(32:2); DG(14:0/18:2); DG(14:0/18:2n6); DG(14:0/18:2w6); DG(32:2); Diacylglycerol; Diacylglycerol(14:0/18:2); Diacylglycerol(14:0/18:2n6); Diacylglycerol(14:0/18:2w6); Diacylglycerol(32:2); Diglyceride          		None	None	None	0.559	3.453	0.5755	2.20967	4.06567	3.54725	3.5995	3.52625	4.6915	4.05567	3.23733	5.20767	5.451	3.324	5.4175	4.7665	
564.1408028_MZ	C36H71NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Stearoylsphingosine or Ceramide (d18:1/18:0) or Ceramide (d18:0/18:1(11Z)) or Ceramide (d18:0/18:1(9Z))	0		None	None	None	4.76933	4.432	4.173	3.679	5.27825	3.6285	3.2595	4.011	4.272	4.3085	4.649	5.17333	4.317	4.75967	3.168	5.293	4.3635	
564.1459325_MZ	C36H71NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Stearoylsphingosine or Ceramide (d18:1/18:0) or Ceramide (d18:0/18:1(11Z)) or Ceramide (d18:0/18:1(9Z))	0		None	None	None	3.1315	1.799	0.53	3.834	3.81833	0.7305	1.01533	1.29	2.011	2.27975	5.728	2.28	2.72933	0.1785	4.39233	5.349	2.12825	
565.1593513_MZ	C15H24N2O17P2	Un	1.0	None	None	None	None	Putative assignment. Uridine diphosphate glucose or Uridine diphosphategalactose	(UDP)glucose; (UPD)-glucose; UDP Glucose; UDP-a-D-Glucose; UDP-alpha-D-Glucose; UDP-alpha-delta-Glucose; UDP-D-Glucose; UDP-delta-Glucose; UDP-Glc; UDP-Glucose; UDPG; UDPglucose; Uridine 5'-diphosphate glucose; Uridine 5'-diphospho-a-D-glucose; Uridine 5'-diphospho-alpha-D-glucose; Uridine 5'-diphospho-alpha-delta-glucose; Uridine 5'-diphosphoglucose; Uridine 5'-pyrophosphate a-D-glucopyranosyl ester; Uridine 5'-pyrophosphate a-delta-glucopyranosyl ester; Uridine diphosphate-glucose; Uridine diphospho-D-glucose; Uridine diphospho-delta-glucose; Uridine diphosphoglucose; Uridine pyrophosphate-glucose		None	None	None	3.1475	3.662	6.254	6.441	3.33	3.92667	4.04225	1.43033	4.311	3.189	3.532	3.5445	1.98733	4.075	5.207	2.689	
565.2817522_MZ	C40H54O2	Un	1.0	None	None	None	None	Putative assignment. 3'-hydroxy-e,e-caroten-3-one or 3-Hydroxy-b,e-caroten-3'-one	0		None	None	None	7.37	8.54525	7.9925	8.95125	8.3795	8.392	8.7405	9.42375	9.17675	8.07225	7.89075	8.36625	8.25675	7.98225	6.554	8.10025	9.09575	7.7755	
565.2827057_MZ	C40H54O2	Un	1.0	None	None	None	None	Putative assignment. 3'-hydroxy-e,e-caroten-3-one or 3-Hydroxy-b,e-caroten-3'-one	0		None	None	None	5.684	7.32633	6.023	5.51625	8.04	6.384	6.72667	5.79	5.36925	9.364	5.57167	6.05933	5.145	4.66075	5.90433	5.177	7.61967	5.32267	
565.2885140_MZ	C40H54O2	Un	1.0	None	None	None	None	Putative assignment. 3'-hydroxy-e,e-caroten-3-one or 3-Hydroxy-b,e-caroten-3'-one	0		None	None	None	4.0855	4.4485	4.9955	5.256	4.6245	4.05825	5.56025	5.0035	4.486	2.451	4.19567	5.38925	3.03367	5.0595	4.7495	5.77	
567.2821836_MZ	C34H40N4O4	Un	1.0	None	None	None	None	Protoporphyrinogen IX is an intermediate in heme biosynthesis. It is a porphyrinogen in which 2 pyrrole rings each have one methyl and one propionate side chain and the other two pyrrole rings each have one methyl and one vinyl side chain. 15 isomers are possible but only one, type IX, occurs naturally. Protoporphyrinogen is produced by oxidative decarboxylation of coproporphyrinogen.	5; 10; 15; 20; 22; 24-Hexahydro protoporphyrin IX deriv.; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoate; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoic acid; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoate; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoic acid; Protoporphyrinogen; Protoporphyrinogen IX; Protoporphyrinogen-IX 		None	None	None	5.48475	6.90625	6.11533	6.09233	6.86025	6.82875	6.92425	7.383	7.50467	6.86125	6.8115	6.99325	7.517	7.163	5.43433	6.7	7.082	
567.2928302_MZ	C34H40N4O4	Un	1.0	None	None	None	None	Protoporphyrinogen IX is an intermediate in heme biosynthesis. It is a porphyrinogen in which 2 pyrrole rings each have one methyl and one propionate side chain and the other two pyrrole rings each have one methyl and one vinyl side chain. 15 isomers are possible but only one, type IX, occurs naturally. Protoporphyrinogen is produced by oxidative decarboxylation of coproporphyrinogen.	5; 10; 15; 20; 22; 24-Hexahydro protoporphyrin IX deriv.; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoate; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoic acid; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoate; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoic acid; Protoporphyrinogen; Protoporphyrinogen IX; Protoporphyrinogen-IX 		None	None	None	8.2385	8.53575	8.9785	10.2022	7.908	8.443	8.41625	9.21275	9.03575	8.90475	9.723	8.08775	8.87075	8.902	8.367	8.13525	8.87425	8.4885	
567.3045377_MZ	C34H40N4O4	Un	1.0	None	None	None	None	Protoporphyrinogen IX is an intermediate in heme biosynthesis. It is a porphyrinogen in which 2 pyrrole rings each have one methyl and one propionate side chain and the other two pyrrole rings each have one methyl and one vinyl side chain. 15 isomers are possible but only one, type IX, occurs naturally. Protoporphyrinogen is produced by oxidative decarboxylation of coproporphyrinogen.	5; 10; 15; 20; 22; 24-Hexahydro protoporphyrin IX deriv.; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoate; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoic acid; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoate; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoic acid; Protoporphyrinogen; Protoporphyrinogen IX; Protoporphyrinogen-IX 		None	None	None	9.21275	9.45375	9.17675	8.98225	10.112	7.909	11.0175	10.6753	11.3235	9.42575	10.5125	9.677	9.841	10.8112	9.8925	9.97	10.048	10.6508	
567.5359414_MZ	C34H40N4O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Protoporphyrinogen IX is an intermediate in heme biosynthesis. It is a porphyrinogen in which 2 pyrrole rings each have one methyl and one propionate side chain and the other two pyrrole rings each have one methyl and one vinyl side chain. 15 isomers are possible but only one, type IX, occurs naturally. Protoporphyrinogen is produced by oxidative decarboxylation of coproporphyrinogen.	5; 10; 15; 20; 22; 24-Hexahydro protoporphyrin IX deriv.; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoate; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoic acid; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoate; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoic acid; Protoporphyrinogen; Protoporphyrinogen IX; Protoporphyrinogen-IX 		None	None	None	4.818	4.21	3.87733	4.05467	3.8845	3.38475	3.6375	2.87175	4.23233	3.6855	4.78867	3.727	2.8345	3.4725	4.343	3.805	2.81467	
568.2690827_MZ	C30H52NO7P	Un	1.0	None	None	None	None	Putative assignment. LysoPhosphatidylcholine with formula C30H52NO7P	1-Docosapentaenoyl-glycero-3-phosphocholine; 1-Osbondoyl-glycero-3-phosphocholine; LPC(22:5); LPC(22:5/0:0); LPC(22:5n6/0:0); LPC(22:5w6/0:0); LyPC(22:5); LyPC(22:5/0:0); LyPC(22:5n6/0:0); LyPC(22:5w6/0:0); LysoPC(22:5); LysoPC(22:5/0:0); LysoPC(22:5n6/0:0); LysoPC(22:5w6/0:0); Lysophosphatidylcholine(22:5); Lysophosphatidylcholine(22:5/0:0); Lysophosphatidylcholine(22:5n6/0:0); Lysophosphatidylcholine(22:5w6/0:0)   		None	None	None	8.6795	2.4115	2.046	0.207	2.5085	1.288	2.9325	1.33	1.6425	1.404	3.217	1.708	1.9155	1.414	2.52	
568.3612593_MZ	C30H52NO7P	Un	1.0	None	None	None	None	LysoPhosphatidylcholine with formula C30H52NO7P	1-Docosapentaenoyl-glycero-3-phosphocholine; 1-Osbondoyl-glycero-3-phosphocholine; LPC(22:5); LPC(22:5/0:0); LPC(22:5n6/0:0); LPC(22:5w6/0:0); LyPC(22:5); LyPC(22:5/0:0); LyPC(22:5n6/0:0); LyPC(22:5w6/0:0); LysoPC(22:5); LysoPC(22:5/0:0); LysoPC(22:5n6/0:0); LysoPC(22:5w6/0:0); Lysophosphatidylcholine(22:5); Lysophosphatidylcholine(22:5/0:0); Lysophosphatidylcholine(22:5n6/0:0); Lysophosphatidylcholine(22:5w6/0:0)   		None	None	None	2.498	2.919	5.8635	4.2485	5.316	4.598	5.633	7.684	3.026	7.776	6.67	5.622	4.11467	4.9395	3.906	
569.2938213_MZ	C15H24N2O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. UDP-L-rhamnose is synthesized from UDP-D-glucose.	Galactose-Uridine-5'-Diphosphate; GDU; Glucose-Uridine-C1; 5'-Diphosphate; UDP Galactose; UDP-alpha-D-Galactose; UDP-D-Galactopyranose; UDP-D-Galactose; UDP-Gal; UDP-Galactopyranose; UDP-Galactose; Udpgal; UPG; Uridine 5'-diphosphate galactose; Uridine 5'-diphosphogalactose; Uridine diphosphate galactose; Uridine diphosphate-D-galactose; Uridine diphosphogalactose; Uridine pyrophosphogalactose; Uridine-5'-Diphosphate-Mannose; Uridine-5'-Monophosphate Glucopyranosyl-Monophosphateester; Uridinediphosphate galactose; Uridinediphosphogalactose 		None	None	None	7.6085	5.973	5.887	4.3005	2.955	4.362	7.668	6.7075	2.494	5.764	7.174	
569.3001770_MZ	C15H24N2O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. UDP-L-rhamnose is synthesized from UDP-D-glucose.	Galactose-Uridine-5'-Diphosphate; GDU; Glucose-Uridine-C1; 5'-Diphosphate; UDP Galactose; UDP-alpha-D-Galactose; UDP-D-Galactopyranose; UDP-D-Galactose; UDP-Gal; UDP-Galactopyranose; UDP-Galactose; Udpgal; UPG; Uridine 5'-diphosphate galactose; Uridine 5'-diphosphogalactose; Uridine diphosphate galactose; Uridine diphosphate-D-galactose; Uridine diphosphogalactose; Uridine pyrophosphogalactose; Uridine-5'-Diphosphate-Mannose; Uridine-5'-Monophosphate Glucopyranosyl-Monophosphateester; Uridinediphosphate galactose; Uridinediphosphogalactose 		None	None	None	5.42933	4.75033	6.0355	6.32675	3.76867	5.974	6.25033	5.6005	5.88525	5.48	5.7965	6.98875	5.013	5.98375	4.627	6.6735	4.81575	6.011	
569.3107230_MZ	C15H24N2O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. UDP-L-rhamnose is synthesized from UDP-D-glucose.	Galactose-Uridine-5'-Diphosphate; GDU; Glucose-Uridine-C1; 5'-Diphosphate; UDP Galactose; UDP-alpha-D-Galactose; UDP-D-Galactopyranose; UDP-D-Galactose; UDP-Gal; UDP-Galactopyranose; UDP-Galactose; Udpgal; UPG; Uridine 5'-diphosphate galactose; Uridine 5'-diphosphogalactose; Uridine diphosphate galactose; Uridine diphosphate-D-galactose; Uridine diphosphogalactose; Uridine pyrophosphogalactose; Uridine-5'-Diphosphate-Mannose; Uridine-5'-Monophosphate Glucopyranosyl-Monophosphateester; Uridinediphosphate galactose; Uridinediphosphogalactose 		None	None	None	7.29525	7.313	6.52625	7.303	9.15425	7.347	6.9615	6.7785	6.7325	7.5125	7.9385	6.38575	7.45825	7.36525	7.1115	8.08775	6.8535	7.13725	
571.2940156_MZ	C26H38N9O6	Un	1.0	None	None	None	None	Kinetensin 4-7 is a fraction of Kinetensin with only Arg-His-Pro-Tyr peptide chains. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator.	KT(4-7)                 		None	None	None	3.7355	4.781	6.13167	6.51175	5.44125	5.69525	4.6395	6.338	7.14125	5.32667	4.09067	5.04775	5.98125	6.83825	6.509	4.973	4.95025	
571.3101525_MZ	C26H38N9O6	Un	1.0	None	None	None	None	Kinetensin 4-7 is a fraction of Kinetensin with only Arg-His-Pro-Tyr peptide chains. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator.	KT(4-7)                 		None	None	None	3.852	2.906	4.6355	4.036	1.244	0.832667	4.066	1.0585	4.58733	3.411	3.1845	4.366	0.756	2.672	0.0	5.41267	
571.3490133_MZ	C26H38N9O6	Un	1.0	None	None	None	None	Putative assignment. Kinetensin 4-7 is a fraction of Kinetensin with only Arg-His-Pro-Tyr peptide chains. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator.	KT(4-7)                 		None	None	None	3.836	7.0845	4.1965	5.232	7.2675	7.504	3.787	2.49	5.1535	2.689	5.39	5.562	
572.2099916_MZ	C26H38N9O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Kinetensin 4-7 is a fraction of Kinetensin with only Arg-His-Pro-Tyr peptide chains. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator.	KT(4-7)                 		None	None	None	3.70333	2.346	5.419	2.5555	3.5925	3.1565	4.57167	5.01	2.311	2.2335	3.33467	2.7125	2.796	5.2325	5.07867	3.0665	
572.3261621_MZ	C24H30N8O9_circa	Un	1.0	None	None	None	None	Provisional assignment. Tetrahydrofolyl-[Glu](n) is involved in the folate biosynthesis pathway. Tetrahydrofolyl-[Glu](n) can be reversibly converted into Tetrahydrofolyl-[Glu](2) by folylpolyglutamate synthase [EC:6.3.2.17]. Tetrahydrofolyl-[Glu](n) can be irreversibly converted into tetrahydrofolate by gamma-glutamyl hydrolase [EC:3.4.19.9].	Tetrahydrofolyl-[Glu](2); Tetrahydrofolyl-[Glu](N+1); Tetrahydropteroyl-[gamma-Glu]N; Tetrahydropteroyl-[gamma-Glu]N+1; THF-L-glutamate; THF-L-glutamic acid; THF-polyglutamate              		None	None	None	2.414	2.51	1.271	3.583	4.695	5.63925	3.885	7.074	2.715	0.7555	5.912	2.8945	2.576	
572.3263143_MZ	C24H30N8O9_circa	Un	1.0	None	None	None	None	Provisional assignment. Tetrahydrofolyl-[Glu](n) is involved in the folate biosynthesis pathway. Tetrahydrofolyl-[Glu](n) can be reversibly converted into Tetrahydrofolyl-[Glu](2) by folylpolyglutamate synthase [EC:6.3.2.17]. Tetrahydrofolyl-[Glu](n) can be irreversibly converted into tetrahydrofolate by gamma-glutamyl hydrolase [EC:3.4.19.9].	Tetrahydrofolyl-[Glu](2); Tetrahydrofolyl-[Glu](N+1); Tetrahydropteroyl-[gamma-Glu]N; Tetrahydropteroyl-[gamma-Glu]N+1; THF-L-glutamate; THF-L-glutamic acid; THF-polyglutamate              		None	None	None	2.551	4.6345	4.192	1.992	4.304	5.53125	3.92633	5.399	2.969	4.835	3.134	3.868	4.93333	5.264	3.035	
573.2647417_MZ	C24H30N8O9	Un	1.0	None	None	None	None	Putative assignment. Tetrahydrofolyl-[Glu](n) is involved in the folate biosynthesis pathway. Tetrahydrofolyl-[Glu](n) can be reversibly converted into Tetrahydrofolyl-[Glu](2) by folylpolyglutamate synthase [EC:6.3.2.17]. Tetrahydrofolyl-[Glu](n) can be irreversibly converted into tetrahydrofolate by gamma-glutamyl hydrolase [EC:3.4.19.9].	Tetrahydrofolyl-[Glu](2); Tetrahydrofolyl-[Glu](N+1); Tetrahydropteroyl-[gamma-Glu]N; Tetrahydropteroyl-[gamma-Glu]N+1; THF-L-glutamate; THF-L-glutamic acid; THF-polyglutamate              		None	None	None	5.9465	5.51	5.27067	4.54367	7.706	2.718	4.223	2.6725	3.078	4.468	6.1665	6.09167	1.869	5.36433	2.7055	1.794	
573.2855880_MZ	C24H30N8O9	Un	1.0	None	None	None	None	Putative assignment. Tetrahydrofolyl-[Glu](n) is involved in the folate biosynthesis pathway. Tetrahydrofolyl-[Glu](n) can be reversibly converted into Tetrahydrofolyl-[Glu](2) by folylpolyglutamate synthase [EC:6.3.2.17]. Tetrahydrofolyl-[Glu](n) can be irreversibly converted into tetrahydrofolate by gamma-glutamyl hydrolase [EC:3.4.19.9].	Tetrahydrofolyl-[Glu](2); Tetrahydrofolyl-[Glu](N+1); Tetrahydropteroyl-[gamma-Glu]N; Tetrahydropteroyl-[gamma-Glu]N+1; THF-L-glutamate; THF-L-glutamic acid; THF-polyglutamate              		None	None	None	6.581	6.24575	6.741	7.306	5.13425	5.851	7.0385	6.91175	7.17475	6.1055	7.009	6.156	6.572	6.722	6.68225	6.69175	6.12425	6.8755	
573.3272744_MZ	C24H30N8O9	Un	1.0	None	None	None	None	Putative assignment. Tetrahydrofolyl-[Glu](n) is involved in the folate biosynthesis pathway. Tetrahydrofolyl-[Glu](n) can be reversibly converted into Tetrahydrofolyl-[Glu](2) by folylpolyglutamate synthase [EC:6.3.2.17]. Tetrahydrofolyl-[Glu](n) can be irreversibly converted into tetrahydrofolate by gamma-glutamyl hydrolase [EC:3.4.19.9].	Tetrahydrofolyl-[Glu](2); Tetrahydrofolyl-[Glu](N+1); Tetrahydropteroyl-[gamma-Glu]N; Tetrahydropteroyl-[gamma-Glu]N+1; THF-L-glutamate; THF-L-glutamic acid; THF-polyglutamate              		None	None	None	3.1205	4.20367	1.6535	3.953	4.4955	7.05425	5.06475	6.218	5.51067	5.532	3.733	4.937	5.3705	4.62233	3.2295	4.3325	4.60575	
574.2733436_MZ	C24H30N8O9_circa	Un	1.0	None	None	None	None	Provisional assignment. Tetrahydrofolyl-[Glu](n) is involved in the folate biosynthesis pathway. Tetrahydrofolyl-[Glu](n) can be reversibly converted into Tetrahydrofolyl-[Glu](2) by folylpolyglutamate synthase [EC:6.3.2.17]. Tetrahydrofolyl-[Glu](n) can be irreversibly converted into tetrahydrofolate by gamma-glutamyl hydrolase [EC:3.4.19.9].	Tetrahydrofolyl-[Glu](2); Tetrahydrofolyl-[Glu](N+1); Tetrahydropteroyl-[gamma-Glu]N; Tetrahydropteroyl-[gamma-Glu]N+1; THF-L-glutamate; THF-L-glutamic acid; THF-polyglutamate              		None	None	None	8.4665	7.081	6.671	4.553	5.6045	8.6845	4.811	4.2455	5.977	6.262	
575.3550161_MZ	C24H30N8O9_circa	Un	1.0	None	None	None	None	Provisional assignment. Tetrahydrofolyl-[Glu](n) is involved in the folate biosynthesis pathway. Tetrahydrofolyl-[Glu](n) can be reversibly converted into Tetrahydrofolyl-[Glu](2) by folylpolyglutamate synthase [EC:6.3.2.17]. Tetrahydrofolyl-[Glu](n) can be irreversibly converted into tetrahydrofolate by gamma-glutamyl hydrolase [EC:3.4.19.9].	Tetrahydrofolyl-[Glu](2); Tetrahydrofolyl-[Glu](N+1); Tetrahydropteroyl-[gamma-Glu]N; Tetrahydropteroyl-[gamma-Glu]N+1; THF-L-glutamate; THF-L-glutamic acid; THF-polyglutamate              		None	None	None	4.337	0.8715	0.043	5.067	5.02925	5.66567	1.5865	3.1345	1.978	8.8445	2.084	3.199	2.726	3.1	1.592	3.448	
576.2893830_MZ	C15H22N2O18P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate	a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate		None	None	None	6.573	2.869	5.0345	4.72767	3.21567	3.3375	3.19025	3.87067	4.67533	6.00375	3.53533	5.662	4.04833	5.429	3.554	2.832	7.063	
577.1479839_MZ	C15H22N2O18P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate	a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate		None	None	None	7.2425	4.35	6.4385	5.555	5.8515	6.641	7.233	5.377	7.2755	6.65	4.4485	6.6525	6.4435	7.1095	6.626	5.904	8.0805	
577.2062941_MZ	C15H22N2O18P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate	a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate		None	None	None	4.04775	4.11533	5.114	5.66175	6.036	5.9145	5.70067	5.76425	5.99125	2.718	4.7495	5.80367	2.078	5.185	5.2565	3.96975	3.263	
577.2077702_MZ	C15H22N2O18P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate	a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate		None	None	None	7.8295	8.07475	7.0365	7.47175	7.3885	7.194	6.58125	7.6235	6.771	7.18675	6.84375	7.11125	7.1975	6.7805	6.33675	7.6375	7.594	7.0305	
577.2347870_MZ	C15H22N2O18P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate	a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate		None	None	None	4.6005	5.3625	5.569	4.07767	3.77867	5.57567	4.27475	3.41833	4.0355	5.05967	3.44	6.07867	4.29533	5.8545	4.6935	5.49467	
577.2389340_MZ	C15H22N2O18P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate	a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate		None	None	None	5.30067	4.50633	4.48633	4.277	4.136	5.476	3.044	3.824	4.135	4.17133	3.87667	5.8655	3.38567	3.5465	4.2325	5.5665	4.282	3.987	
577.2941177_MZ	C15H22N2O18P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate	a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate		None	None	None	6.115	7.01267	5.45925	7.6955	7.45	4.914	6.82625	7.78575	7.82175	6.58025	7.0305	5.526	8.107	8.18425	7.78167	5.79133	6.2175	7.8615	
578.2687710_MZ	C15H22N2O18P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate	a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate		None	None	None	7.162	3.1585	5.893	1.7765	2.693	2.406	3.04	3.29467	3.2	3.232	4.804	1.01	2.095	0.003	6.7845	
578.2776784_MZ	C15H22N2O18P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate	a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate		None	None	None	8.22875	4.512	9.5325	9.74967	4.44633	2.737	8.091	7.24875	4.66275	6.956	6.95925	4.279	7.62925	4.96467	7.466	1.847	4.64175	6.69575	
579.1677172_MZ	C15H22N2O18P2	Un	1.0	None	None	None	None	Putative assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate	a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate		None	None	None	7.64367	4.787	5.538	5.362	5.55125	6.2035	5.7645	6.65325	7.45925	6.93875	5.3995	6.99075	6.369	6.65725	4.82075	7.02533	7.21175	
579.2547950_MZ	C15H22N2O18P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate	a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate		None	None	None	6.62325	6.6035	6.32125	6.20425	6.051	6.318	5.97525	6.4095	5.6095	5.6945	5.74375	6.9765	5.75025	5.5655	6.525	7.008	6.3015	6.0055	
579.2631756_MZ	C15H22N2O18P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate	a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate		None	None	None	6.9015	3.4465	6.1235	6.474	4.353	3.725	3.709	6.398	7.763	4.5845	6.294	1.9905	5.8875	6.752	2.317	
579.2982676_MZ	C15H22N2O18P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate	a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate		None	None	None	9.605	8.801	9.44725	10.3162	9.97225	8.375	10.6267	10.6582	11.0262	9.9355	10.4355	10.167	9.75	10.9835	9.631	10.041	9.659	10.6027	
580.3284844_MZ	C30H60NO6P	Un	1.0	None	None	None	None	Putative assignment. CerP(d18:1/12:0) or N-(dodecanoyl)-sphing-4-enine-1-phosphate is a ceramide 1-phosphate belonging to the sphingolipid class of molecules. Ceramides are amides of fatty acids with long-chain di- or trihydroxy bases, the commonest in animals being sphingosine and in plants phytosphingosine. The acyl group of ceramides is generally a long-chain saturated or monounsaturated fatty acid. The most frequent fatty acids found in animal ceramides are 18:0, 24:0 and 24:1(n-9). Ceramide 1-phosphates are produced by phosphorylation of ceramide by a specific ceramide kinase. Ceramide-1-phosphate was shown to be a specific and potent inducer of arachidonic acid and prostanoid synthesis in cells through the translocation and activation of the cytoplasmic phospholipase A2.	N-(Dodecanoyl)-sphing-4-enine-1-phosphate; N-Lauroyl-ceramide-1-phosphate		None	None	None	7.754	5.2905	8.193	6.15533	4.307	8.61	8.376	5.764	6.791	6.983	5.6155	3.263	6.18267	8.129	5.553	8.1865	
581.1668855_MZ	C36H70O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5	1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride             		None	None	None	3.197	5.9915	2.828	5.889	4.612	4.8335	4.258	4.2965	4.054	6.343	2.89833	5.0835	3.67233	5.3405	4.673	5.339	
581.2654846_MZ	C36H70O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5	1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride             		None	None	None	4.849	5.804	4.984	4.7835	5.014	6.999	4.1355	5.39	7.6525	5.739	3.765	3.8305	4.66	7.52233	5.9925	2.532	
581.2783021_MZ	C36H70O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5	1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride             		None	None	None	6.901	8.72125	6.921	8.86233	7.554	7.79225	6.87275	8.34975	7.7805	6.6155	8.26525	7.99025	7.91575	6.42125	7.06575	7.7655	7.57525	
581.2973884_MZ	C36H70O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5	1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride             		None	None	None	5.448	6.81133	6.06	6.03075	7.587	3.873	8.05775	7.89775	8.36	6.48375	7.881	5.67125	6.3475	8.06275	6.88725	6.76125	7.12675	8.06225	
581.2980660_MZ	C36H70O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5	1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride             		None	None	None	6.32475	6.08467	6.51525	7.2115	6.86433	4.87	7.4595	7.57275	7.35675	7.301	7.8035	6.202	7.1785	7.603	7.42675	5.86675	5.65475	7.356	
581.4553078_MZ	C36H70O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5	1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride             		None	None	None	7.829	8.416	6.119	6.39133	4.9395	3.824	4.518	5.288	4.5365	7.2695	4.49	6.192	3.921	3.25967	7.729	6.365	
581.7159510_MZ	C36H70O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5	1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride             		None	None	None	5.6275	5.077	5.163	4.868	5.6035	6.01033	3.659	4.96125	6.2	5.13067	6.389	6.915	5.00867	5.7555	6.407	7.9585	5.87267	
582.2145927_MZ	C36H70O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5	1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride             		None	None	None	4.4355	3.7195	3.501	3.56	4.92975	5.165	2.4995	4.538	5.0415	4.8515	3.7025	5.39967	5.363	4.957	4.1175	6.723	5.9175	
583.2912914_MZ	C36H70O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5	1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride             		None	None	None	4.313	6.356	3.9095	6.663	3.29567	6.0115	3.3565	4.25933	7.3655	5.045	3.973	5.9565	4.39633	3.627	3.405	5.7175	3.3035	
583.2945816_MZ	C36H70O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5	1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride             		None	None	None	3.809	5.1965	4.038	3.732	5.54667	5.29	5.0115	5.689	4.8445	5.53	4.593	3.94033	5.39433	3.48775	4.1395	4.1125	5.33475	
585.4868971_MZ	C35H66O5	Un	1.0	None	None	None	None	Diglyceride with formula C35H66O5	1-Myristoleoyl-2-stearoyl-sn-glycerol; DAG(14:1/18:0); DAG(14:1n5/18:0); DAG(14:1w5/18:0); DAG(32:1); DG(14:1/18:0); DG(14:1n5/18:0); DG(14:1w5/18:0); DG(32:1); Diacylglycerol; Diacylglycerol(14:1/18:0); Diacylglycerol(14:1n5/18:0); Diacylglycerol(14:1w5/18:0); Diacylglycerol(32:1); Diglyceride          		None	None	None	8.131	9.568	6.254	7.115	6.2515	4.979	6.396	6.518	6.9405	7.979	4.4365	7.9665	5.6215	5.37567	3.6895	7.7215	4.165	7.364	
587.1606421_MZ	C30H50NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of docosahexaenoic acid at the C-1 position. The docosahexaenoic acid moiety is derived from fish oils. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Docosahexaenoyl-glycero-3-phosphocholine; LPC(22:6); LPC(22:6/0:0); LPC(22:6n3/0:0); LPC(22:6w3/0:0); LyPC(22:6); LyPC(22:6/0:0); LyPC(22:6n3/0:0); LyPC(22:6w3/0:0); LysoPC(22:6); LysoPC(22:6/0:0); LysoPC(22:6n3/0:0); LysoPC(22:6w3/0:0); Lysophosphatidylcholine(22:6); Lysophosphatidylcholine(22:6/0:0); Lysophosphatidylcholine(22:6n3/0:0); Lysophosphatidylcholine(22:6w3/0:0)         		None	None	None	8.30625	8.487	7.599	8.39125	8.17675	7.134	7.03825	8.354	5.79925	7.8605	7.59225	6.48067	8.53275	6.9775	8.741	7.80375	8.18725	5.90133	
587.1665305_MZ	C30H50NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of docosahexaenoic acid at the C-1 position. The docosahexaenoic acid moiety is derived from fish oils. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.	1-Docosahexaenoyl-glycero-3-phosphocholine; LPC(22:6); LPC(22:6/0:0); LPC(22:6n3/0:0); LPC(22:6w3/0:0); LyPC(22:6); LyPC(22:6/0:0); LyPC(22:6n3/0:0); LyPC(22:6w3/0:0); LysoPC(22:6); LysoPC(22:6/0:0); LysoPC(22:6n3/0:0); LysoPC(22:6w3/0:0); Lysophosphatidylcholine(22:6); Lysophosphatidylcholine(22:6/0:0); Lysophosphatidylcholine(22:6n3/0:0); Lysophosphatidylcholine(22:6w3/0:0)         		None	None	None	4.584	1.773	5.1835	2.219	2.847	2.395	2.111	6.619	3.372	3.51	5.573	2.632	5.572	
587.2803060_MZ	C16H25N5O15P2_circa	Un	1.0	None	None	None	None	Provisional assignment. GDP-L-fucose or GDP-D-Rhamnose or ADP-Mannose or ADP-glucose	Adenosine 5'-(trihydrogen diphosphate) glucopyranosyl ester; Adenosine 5'-(trihydrogen diphosphate) P'-alpha-delta-glucopyranosyl ester; Adenosine 5'-(trihydrogen pyrophosphate) mono-D-glucosyl ester; Adenosine 5'-(trihydrogen pyrophosphate) mono-delta-glucosyl ester; Adenosine 5'-diphosphoglucose; Adenosine 5'-pyrophosphate a-delta-glucosyl ester; Adenosine 5'-pyrophosphate alpha-D-glucosyl ester; Adenosine 5'-pyrophosphate alpha-delta-glucosyl ester; Adenosine 5'-pyrophosphate glucosyl ester; Adenosine 5'-pyrophosphate mono-D-glucosyl ester; Adenosine 5'-pyrophosphate mono-delta-glucosyl ester; Adenosine diphosphate D-glucose; Adenosine diphosphate glucose; Adenosine diphosphoglucose; Adenosine pyrophosphate-glucose; Adenosine-5'-diphosphate-glucose; ADP-D-Glucose; ADP-Glucose   		None	None	None	4.2955	6.074	4.36033	7.23233	5.94475	5.75	5.50125	6.102	6.80933	6.10225	4.85525	5.816	5.988	4.7	6.11233	5.28125	4.964	
587.2882814_MZ	C16H25N5O15P2_circa	Un	1.0	None	None	None	None	Provisional assignment. GDP-L-fucose or GDP-D-Rhamnose or ADP-Mannose or ADP-glucose	Adenosine 5'-(trihydrogen diphosphate) glucopyranosyl ester; Adenosine 5'-(trihydrogen diphosphate) P'-alpha-delta-glucopyranosyl ester; Adenosine 5'-(trihydrogen pyrophosphate) mono-D-glucosyl ester; Adenosine 5'-(trihydrogen pyrophosphate) mono-delta-glucosyl ester; Adenosine 5'-diphosphoglucose; Adenosine 5'-pyrophosphate a-delta-glucosyl ester; Adenosine 5'-pyrophosphate alpha-D-glucosyl ester; Adenosine 5'-pyrophosphate alpha-delta-glucosyl ester; Adenosine 5'-pyrophosphate glucosyl ester; Adenosine 5'-pyrophosphate mono-D-glucosyl ester; Adenosine 5'-pyrophosphate mono-delta-glucosyl ester; Adenosine diphosphate D-glucose; Adenosine diphosphate glucose; Adenosine diphosphoglucose; Adenosine pyrophosphate-glucose; Adenosine-5'-diphosphate-glucose; ADP-D-Glucose; ADP-Glucose   		None	None	None	4.99267	4.0405	3.06	4.566	6.14867	4.61525	5.2745	4.4245	3.82575	4.004	6.89333	4.651	4.43225	4.954	5.9065	3.571	5.437	
588.2338026_MZ	C18H29N3O15P2	Un	1.0	None	None	None	None	Putative assignment. dTDP-4-acetamido-4,6-dideoxy-D-galactose reacts with undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate to produce undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate and dTDP. The reaction is catalyzed by certain members of the fucosyltransferase family of enzymes.	TDP-4-Acetamido-4; 6-dideoxy-D-galactose; TDP-Fuc-4-Nac		None	None	None	2.79	3.056	3.273	3.693	3.9025	1.359	3.324	2.445	4.4485	4.3	5.937	2.622	3.3625	7.561	2.855	3.361	
589.2970054_MZ	C18H29N3O15P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dTDP-4-acetamido-4,6-dideoxy-D-galactose reacts with undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate to produce undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate and dTDP. The reaction is catalyzed by certain members of the fucosyltransferase family of enzymes.	TDP-4-Acetamido-4; 6-dideoxy-D-galactose; TDP-Fuc-4-Nac		None	None	None	8.007	9.352	9.37775	9.924	9.17175	8.119	9.0685	8.62	9.127	10.3145	9.20325	8.18675	9.62225	8.52175	8.742	8.88825	8.474	8.086	
589.2996854_MZ	C18H29N3O15P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dTDP-4-acetamido-4,6-dideoxy-D-galactose reacts with undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate to produce undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate and dTDP. The reaction is catalyzed by certain members of the fucosyltransferase family of enzymes.	TDP-4-Acetamido-4; 6-dideoxy-D-galactose; TDP-Fuc-4-Nac		None	None	None	11.0772	11.0705	9.513	10.6892	11.4958	9.601	11.1205	10.413	11.1648	10.9978	10.7767	11.4333	11.1097	10.916	10.0695	10.5948	10.7145	10.741	
589.3035750_MZ	C18H29N3O15P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dTDP-4-acetamido-4,6-dideoxy-D-galactose reacts with undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate to produce undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate and dTDP. The reaction is catalyzed by certain members of the fucosyltransferase family of enzymes.	TDP-4-Acetamido-4; 6-dideoxy-D-galactose; TDP-Fuc-4-Nac		None	None	None	10.4325	11.2113	8.6825	9.515	10.8392	9.832	9.827	9.47775	10.2945	10.1447	9.07325	11.4707	10.2598	10.2067	9.673	9.04325	9.41675	9.95275	
589.3045026_MZ	C18H29N3O15P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dTDP-4-acetamido-4,6-dideoxy-D-galactose reacts with undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate to produce undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate and dTDP. The reaction is catalyzed by certain members of the fucosyltransferase family of enzymes.	TDP-4-Acetamido-4; 6-dideoxy-D-galactose; TDP-Fuc-4-Nac		None	None	None	5.142	3.1755	3.753	7.641	4.7135	3.568	5.862	3.682	1.066	4.5255	5.192	1.265	2.463	3.677	3.816	3.906	
589.3047332_MZ	C18H29N3O15P2_circa	Un	1.0	None	None	None	None	Provisional assignment. dTDP-4-acetamido-4,6-dideoxy-D-galactose reacts with undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate to produce undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate and dTDP. The reaction is catalyzed by certain members of the fucosyltransferase family of enzymes.	TDP-4-Acetamido-4; 6-dideoxy-D-galactose; TDP-Fuc-4-Nac		None	None	None	5.594	3.95	3.1845	6.27833	2.886	3.889	3.84767	1.182	1.9615	4.15567	3.8965	3.104	2.93	4.8435	4.703	
590.1654640_MZ	C37H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C37H68O5	1-Myristoyl-2-eicosadienoyl-sn-glycerol; DAG(14:0/20:2); DAG(14:0/20:2n6); DAG(14:0/20:2w6); DAG(34:2); DG(14:0/20:2); DG(14:0/20:2n6); DG(14:0/20:2w6); DG(34:2); Diacylglycerol; Diacylglycerol(14:0/20:2); Diacylglycerol(14:0/20:2n6); Diacylglycerol(14:0/20:2w6); Diacylglycerol(34:2); Diglyceride          		None	None	None	5.343	3.35867	6.549	3.50967	4.649	0.256	1.633	2.03875	2.10375	4.14833	3.787	6.9785	3.9065	5.00875	0.814	6.873	6.37867	4.592	
591.2835228_MZ	C37H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C37H68O5	1-Myristoyl-2-eicosadienoyl-sn-glycerol; DAG(14:0/20:2); DAG(14:0/20:2n6); DAG(14:0/20:2w6); DAG(34:2); DG(14:0/20:2); DG(14:0/20:2n6); DG(14:0/20:2w6); DG(34:2); Diacylglycerol; Diacylglycerol(14:0/20:2); Diacylglycerol(14:0/20:2n6); Diacylglycerol(14:0/20:2w6); Diacylglycerol(34:2); Diglyceride          		None	None	None	6.268	5.431	4.2995	3.538	4.5075	5.1735	4.649	3.718	5.7785	4.291	3.6465	2.669	4.762	4.253	5.0355	
591.2840756_MZ	C37H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C37H68O5	1-Myristoyl-2-eicosadienoyl-sn-glycerol; DAG(14:0/20:2); DAG(14:0/20:2n6); DAG(14:0/20:2w6); DAG(34:2); DG(14:0/20:2); DG(14:0/20:2n6); DG(14:0/20:2w6); DG(34:2); Diacylglycerol; Diacylglycerol(14:0/20:2); Diacylglycerol(14:0/20:2n6); Diacylglycerol(14:0/20:2w6); Diacylglycerol(34:2); Diglyceride          		None	None	None	1.54	3.16567	3.56	2.988	2.0245	2.59567	2.831	5.57767	3.631	3.442	2.566	1.938	3.467	3.447	5.031	
591.3182322_MZ	C37H68O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C37H68O5	1-Myristoyl-2-eicosadienoyl-sn-glycerol; DAG(14:0/20:2); DAG(14:0/20:2n6); DAG(14:0/20:2w6); DAG(34:2); DG(14:0/20:2); DG(14:0/20:2n6); DG(14:0/20:2w6); DG(34:2); Diacylglycerol; Diacylglycerol(14:0/20:2); Diacylglycerol(14:0/20:2n6); Diacylglycerol(14:0/20:2w6); Diacylglycerol(34:2); Diglyceride          		None	None	None	10.6722	11.6558	8.736	9.617	12.2968	10.878	9.12525	10.1805	10.6155	9.92175	10.154	12.0822	10.643	11.0505	10.8337	10.2098	10.557	11.154	
591.3186943_MZ	C37H68O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C37H68O5	1-Myristoyl-2-eicosadienoyl-sn-glycerol; DAG(14:0/20:2); DAG(14:0/20:2n6); DAG(14:0/20:2w6); DAG(34:2); DG(14:0/20:2); DG(14:0/20:2n6); DG(14:0/20:2w6); DG(34:2); Diacylglycerol; Diacylglycerol(14:0/20:2); Diacylglycerol(14:0/20:2n6); Diacylglycerol(14:0/20:2w6); Diacylglycerol(34:2); Diglyceride          		None	None	None	8.221	8.03267	6.452	4.472	6.688	5.558	7.898	6.2145	9.2515	6.25033	3.157	7.56175	6.741	4.347	6.097	7.2895	4.78667	5.27967	
591.3193145_MZ	C37H68O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C37H68O5	1-Myristoyl-2-eicosadienoyl-sn-glycerol; DAG(14:0/20:2); DAG(14:0/20:2n6); DAG(14:0/20:2w6); DAG(34:2); DG(14:0/20:2); DG(14:0/20:2n6); DG(14:0/20:2w6); DG(34:2); Diacylglycerol; Diacylglycerol(14:0/20:2); Diacylglycerol(14:0/20:2n6); Diacylglycerol(14:0/20:2w6); Diacylglycerol(34:2); Diglyceride          		None	None	None	15.4485	16.4492	13.8092	15.269	15.8325	13.911	14.8197	13.5145	15.0933	15.557	14.1628	16.1523	15.9447	15.1173	14.2227	14.3698	14.8395	14.5577	
591.3193815_MZ	C37H68O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C37H68O5	1-Myristoyl-2-eicosadienoyl-sn-glycerol; DAG(14:0/20:2); DAG(14:0/20:2n6); DAG(14:0/20:2w6); DAG(34:2); DG(14:0/20:2); DG(14:0/20:2n6); DG(14:0/20:2w6); DG(34:2); Diacylglycerol; Diacylglycerol(14:0/20:2); Diacylglycerol(14:0/20:2n6); Diacylglycerol(14:0/20:2w6); Diacylglycerol(34:2); Diglyceride          		None	None	None	6.618	8.39833	8.5025	5.32367	7.6355	7.172	6.44425	7.157	6.75267	7.641	4.8025	8.781	8.367	4.58567	6.928	10.283	5.55333	7.0055	
593.2892117_MZ	C36H62O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C36H62O5	1-Pentadecanoyl-2-stearidonoyl-sn-glycerol; DAG(15:0/18:4); DAG(15:0/18:4n3); DAG(15:0/18:4w3); DAG(33:4); DG(15:0/18:4); DG(15:0/18:4n3); DG(15:0/18:4w3); DG(33:4); Diacylglycerol; Diacylglycerol(15:0/18:4); Diacylglycerol(15:0/18:4n3); Diacylglycerol(15:0/18:4w3); Diacylglycerol(33:4); Diglyceride          		None	None	None	5.923	7.946	4.8545	6.838	6.251	4.806	5.7985	5.983	5.8215	6.762	6.028	5.1215	6.31775	5.39375	5.60925	3.4275	4.8825	5.68225	
593.3317701_MZ	C36H62O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C36H62O5	1-Pentadecanoyl-2-stearidonoyl-sn-glycerol; DAG(15:0/18:4); DAG(15:0/18:4n3); DAG(15:0/18:4w3); DAG(33:4); DG(15:0/18:4); DG(15:0/18:4n3); DG(15:0/18:4w3); DG(33:4); Diacylglycerol; Diacylglycerol(15:0/18:4); Diacylglycerol(15:0/18:4n3); Diacylglycerol(15:0/18:4w3); Diacylglycerol(33:4); Diglyceride          		None	None	None	6.07	6.261	8.107	3.98975	8.652	8.243	6.6255	4.82625	5.1255	6.22467	3.5345	8.8905	5.54167	4.938	2.477	10.4473	5.748	6.725	
593.3338896_MZ	C36H62O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C36H62O5	1-Pentadecanoyl-2-stearidonoyl-sn-glycerol; DAG(15:0/18:4); DAG(15:0/18:4n3); DAG(15:0/18:4w3); DAG(33:4); DG(15:0/18:4); DG(15:0/18:4n3); DG(15:0/18:4w3); DG(33:4); Diacylglycerol; Diacylglycerol(15:0/18:4); Diacylglycerol(15:0/18:4n3); Diacylglycerol(15:0/18:4w3); Diacylglycerol(33:4); Diglyceride          		None	None	None	15.5782	16.79	13.672	15.2882	17.286	15.033	14.1248	14.2522	15.4095	15.221	15.173	16.6373	16.1585	15.908	15.3015	14.9338	15.8418	15.5962	
593.3342802_MZ	C36H62O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C36H62O5	1-Pentadecanoyl-2-stearidonoyl-sn-glycerol; DAG(15:0/18:4); DAG(15:0/18:4n3); DAG(15:0/18:4w3); DAG(33:4); DG(15:0/18:4); DG(15:0/18:4n3); DG(15:0/18:4w3); DG(33:4); Diacylglycerol; Diacylglycerol(15:0/18:4); Diacylglycerol(15:0/18:4n3); Diacylglycerol(15:0/18:4w3); Diacylglycerol(33:4); Diglyceride          		None	None	None	5.233	6.316	6.367	5.086	7.84625	6.568	5.30833	6.1115	4.5465	4.30725	4.283	7.6855	3.114	4.392	5.91	9.24167	8.335	4.965	
594.3311929_MZ	C26H45NO10S2	Un	1.0	None	None	None	None	Putative assignment. Taurocholic acid 3-sulfate is a sulfated bile acid. It is a sulfate salt of taurocholic acid and is also known as cholaic acid, cholyltaurine, or acidum cholatauricum. Under normal circumstances, bile acid sulfation is a minor pathway. However in the presence of cholestasis, the fraction of the bile acid pool which is sulfated increases. Sulfation of bile acids increases the aqueous solubility of the amphipathic compounds and results in more efficient renal clearance as well as in decreased reabsorption from the intestinal lumen. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135).	3-Sulfocholyltaurine; Taurocholic acid 3-sulfate; Taurocholic acid 3-sulphate; Taurocholic acid 3a-sulfate; Taurocholic acid 3a-sulphate               		None	None	None	9.80575	11.0382	9.20825	9.7605	12.1135	9.83	10.3892	9.991	11.2487	9.71725	10.0758	11.5515	9.9285	11.2218	9.14625	11.5495	9.98325	10.2887	
594.3960404_MZ	C26H45NO10S2	Un	1.0	None	None	None	None	Putative assignment. Taurocholic acid 3-sulfate is a sulfated bile acid. It is a sulfate salt of taurocholic acid and is also known as cholaic acid, cholyltaurine, or acidum cholatauricum. Under normal circumstances, bile acid sulfation is a minor pathway. However in the presence of cholestasis, the fraction of the bile acid pool which is sulfated increases. Sulfation of bile acids increases the aqueous solubility of the amphipathic compounds and results in more efficient renal clearance as well as in decreased reabsorption from the intestinal lumen. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135).	3-Sulfocholyltaurine; Taurocholic acid 3-sulfate; Taurocholic acid 3-sulphate; Taurocholic acid 3a-sulfate; Taurocholic acid 3a-sulphate               		None	None	None	6.75767	5.68725	5.29	6.23575	5.15125	6.958	4.9435	4.81733	5.55533	5.161	5.37633	5.49575	4.21033	4.31725	5.385	5.56567	4.17875	4.70325	
595.1508490_MZ	C29H36N6O6S	Un	1.0	None	None	None	None	Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin.	Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide                		None	None	None	4.55	2.499	1.327	1.051	0.553	0.36	3.86367	0.071	4.694	2.185	4.179	
595.1538652_MZ	C29H36N6O6S	Un	1.0	None	None	None	None	Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin.	Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide                		None	None	None	3.2675	4.6355	3.984	5.9405	4.577	5.4535	4.20567	4.7555	5.5265	1.628	3.24733	5.4075	6.04	2.96767	
595.1574543_MZ	C29H36N6O6S	Un	1.0	None	None	None	None	Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin.	Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide                		None	None	None	6.75675	7.2945	6.4025	7.0975	6.87075	5.846	5.6055	7.28025	5.502	6.789	5.9465	4.579	7.08125	5.747	7.135	6.62075	7.10275	6.385	
595.1701118_MZ	C29H36N6O6S	Un	1.0	None	None	None	None	Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin.	Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide                		None	None	None	1.995	4.546	0.821	1.586	4.101	3.803	1.718	0.279	1.8755	4.6945	1.042	1.1	2.978	5.468	1.692	
595.2758232_MZ	C29H36N6O6S	Un	1.0	None	None	None	None	Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin.	Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide                		None	None	None	4.499	3.04933	1.752	3.53875	3.731	5.12025	3.82733	4.02033	4.44733	3.1115	4.636	2.019	3.765	4.43367	2.8335	
595.2819899_MZ	C29H36N6O6S	Un	1.0	None	None	None	None	Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin.	Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide                		None	None	None	3.028	4.8405	6.906	4.11	6.692	3.32	2.85375	3.309	0.763	3.651	5.247	4.03667	1.623	6.236	6.92133	
595.3180572_MZ	C29H36N6O6S	Un	1.0	None	None	None	None	Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin.	Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide                		None	None	None	4.5315	4.9345	4.165	4.548	5.20325	2.594	5.712	4.7745	5.18825	5.571	3.94275	4.698	5.00825	5.40675	3.91575	5.37025	4.73633	5.1295	
595.3195231_MZ	C29H36N6O6S	Un	1.0	None	None	None	None	Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin.	Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide                		None	None	None	4.67175	5.9455	4.1375	4.41533	6.1035	3.356	5.64025	5.2655	5.913	4.51567	6.068	4.70425	4.14	6.066	5.20567	4.5205	5.694	5.60225	
595.3207104_MZ	C29H36N6O6S	Un	1.0	None	None	None	None	Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin.	Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide                		None	None	None	4.569	6.21425	4.506	4.3955	6.934	2.7	5.5125	5.6905	6.30075	5.32667	5.56425	5.44875	5.104	6.46575	5.13725	5.62925	5.9455	6.17925	
595.3405570_MZ	C29H36N6O6S	Un	1.0	None	None	None	None	Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin.	Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide                		None	None	None	3.921	3.57767	1.879	4.8345	4.111	4.053	2.967	3.411	5.5345	4.235	3.062	3.1645	5.372	3.90133	
595.3448386_MZ	C29H36N6O6S	Un	1.0	None	None	None	None	Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin.	Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide                		None	None	None	4.6405	8.1305	5.965	6.536	2.4115	6.7665	6.33533	2.2225	4.943	5.9645	5.337	3.165	2.4275	4.102	2.053	5.5685	
595.3506247_MZ	C29H36N6O6S	Un	1.0	None	None	None	None	Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin.	Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide                		None	None	None	7.293	5.43425	4.1785	4.361	7.0565	5.56067	4.9105	5.777	2.705	2.51533	5.70975	2.1135	3.75767	6.5	7.52267	4.18833	5.366	
596.3196070_MZ	C15H25N5O15P2_circa	Un	1.0	None	None	None	None	Provisional assignment. PhosphoribosylformiminoAICAR-phosphate or Phosphoribulosylformimino-AICAR-P	Phosphoribosyl-formimino-aicar-p; Phosphoribosylformiminoaicar-p		None	None	None	4.1045	6.116	2.45133	4.51633	5.96325	3.281	4.541	3.79867	5.14425	2.74667	3.42425	5.39275	5.0685	5.3105	5.0185	4.3965	4.81367	5.64433	
596.3241366_MZ	C15H25N5O15P2_circa	Un	1.0	None	None	None	None	Provisional assignment. PhosphoribosylformiminoAICAR-phosphate or Phosphoribulosylformimino-AICAR-P	Phosphoribosyl-formimino-aicar-p; Phosphoribosylformiminoaicar-p		None	None	None	6.0495	4.4885	4.645	5.995	2.282	4.3405	5.277	5.647	4.5535	3.686	4.1535	2.1085	4.7055	5.86	3.168	3.976	5.7305	
597.1552586_MZ	C36H66O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C36H66O5	1-Pentadecanoyl-2-linoleoyl-sn-glycerol; DAG(15:0/18:2); DAG(15:0/18:2n6); DAG(15:0/18:2w6); DAG(33:2); DG(15:0/18:2); DG(15:0/18:2n6); DG(15:0/18:2w6); DG(33:2); Diacylglycerol; Diacylglycerol(15:0/18:2); Diacylglycerol(15:0/18:2n6); Diacylglycerol(15:0/18:2w6); Diacylglycerol(33:2); Diglyceride          		None	None	None	6.2515	6.507	5.9	6.21475	5.71675	3.572	5.23133	6.64525	6.307	6.0765	5.15375	6.102	6.442	4.62625	6.4035	6.68033	5.606	5.14	
597.2858870_MZ	C36H66O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C36H66O5	1-Pentadecanoyl-2-linoleoyl-sn-glycerol; DAG(15:0/18:2); DAG(15:0/18:2n6); DAG(15:0/18:2w6); DAG(33:2); DG(15:0/18:2); DG(15:0/18:2n6); DG(15:0/18:2w6); DG(33:2); Diacylglycerol; Diacylglycerol(15:0/18:2); Diacylglycerol(15:0/18:2n6); Diacylglycerol(15:0/18:2w6); Diacylglycerol(33:2); Diglyceride          		None	None	None	6.7965	7.20975	7.221	7.25425	8.392	6.607	8.8175	8.5865	9.13	7.13375	8.46675	8.46375	7.465	8.548	7.31075	8.28	7.8105	8.41175	
599.2250002_MZ	C40H56O4_circa	Un	1.0	None	None	None	None	Provisional assignment. Neoxanthin or Violaxanthin	6; 7-Didehydro-5'; 6'-epoxy-5; 5'; 6; 6'-tetrahydro-b; b-carotene-3; 3'; 5-triol; All-trans-neoxanthin; Foliaxanthin; Trolliflor; Trollixanthin               		None	None	None	4.642	3.66333	5.418	6.003	5.264	4.828	4.948	4.74675	4.99967	4.28875	5.87975	5.47475	4.19575	3.7315	5.64625	4.762	3.048	
599.2873672_MZ	C40H56O4	Un	1.0	None	None	None	None	Putative assignment. Neoxanthin or Violaxanthin	6; 7-Didehydro-5'; 6'-epoxy-5; 5'; 6; 6'-tetrahydro-b; b-carotene-3; 3'; 5-triol; All-trans-neoxanthin; Foliaxanthin; Trolliflor; Trollixanthin               		None	None	None	3.524	5.45167	2.064	3.526	3.945	2.416	5.4945	5.023	4.07225	5.34	6.18775	4.82175	5.15575	5.9445	5.36433	5.9765	4.1485	
600.2173466_MZ	C36H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C36H68O5	1-Pentadecanoyl-2-vaccenoyl-sn-glycerol; DAG(15:0/18:1); DAG(15:0/18:1n7); DAG(15:0/18:1w7); DAG(33:1); DG(15:0/18:1); DG(15:0/18:1n7); DG(15:0/18:1w7); DG(33:1); Diacylglycerol; Diacylglycerol(15:0/18:1); Diacylglycerol(15:0/18:1n7); Diacylglycerol(15:0/18:1w7); Diacylglycerol(33:1); Diglyceride          		None	None	None	1.9745	4.412	8.2995	1.559	1.6235	2.281	2.958	1.757	2.7075	3.881	2.104	2.57	4.046	3.7805	
601.1625690_MZ	C38H66O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C38H66O5	1-Pentadecanoyl-2-arachidonoyl-sn-glycerol; DAG(15:0/20:4); DAG(15:0/20:4n6); DAG(15:0/20:4w6); DAG(35:4); DG(15:0/20:4); DG(15:0/20:4n6); DG(15:0/20:4w6); DG(35:4); Diacylglycerol; Diacylglycerol(15:0/20:4); Diacylglycerol(15:0/20:4n6); Diacylglycerol(15:0/20:4w6); Diacylglycerol(35:4); Diglyceride          		None	None	None	6.659	6.06	6.72267	6.40475	7.395	6.831	6.88	6.7215	6.40933	6.28767	7.484	7.876	7.0665	7.58667	7.73625	5.89525	5.89067	8.2275	
601.4476299_MZ	C38H66O5	Un	1.0	None	None	None	None	Diglyceride with formula C38H66O5	1-Pentadecanoyl-2-arachidonoyl-sn-glycerol; DAG(15:0/20:4); DAG(15:0/20:4n6); DAG(15:0/20:4w6); DAG(35:4); DG(15:0/20:4); DG(15:0/20:4n6); DG(15:0/20:4w6); DG(35:4); Diacylglycerol; Diacylglycerol(15:0/20:4); Diacylglycerol(15:0/20:4n6); Diacylglycerol(15:0/20:4w6); Diacylglycerol(35:4); Diglyceride          		None	None	None	5.53	3.40067	4.1875	3.77225	3.98067	3.412	2.43033	2.301	3.7895	4.875	2.24	3.95425	3.19	2.52975	3.0275	4.57433	3.16925	4.073	
602.2295423_MZ	C38H66O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C38H66O5	1-Pentadecanoyl-2-arachidonoyl-sn-glycerol; DAG(15:0/20:4); DAG(15:0/20:4n6); DAG(15:0/20:4w6); DAG(35:4); DG(15:0/20:4); DG(15:0/20:4n6); DG(15:0/20:4w6); DG(35:4); Diacylglycerol; Diacylglycerol(15:0/20:4); Diacylglycerol(15:0/20:4n6); Diacylglycerol(15:0/20:4w6); Diacylglycerol(35:4); Diglyceride          		None	None	None	3.459	3.218	6.8495	9.667	3.901	5.608	4.227	2.83	3.709	4.271	2.728	4.6425	2.727	
603.2621602_MZ	C16H25N5O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Guanosine diphosphate mannose or GDP-glucose	GDP-alpha-D-Glucose; GDP-alpha-delta-Glucose; GDPG; Guanosine 5-pyrophosphate; Guanosine diphosphoglucose; P-alpha-D-Glucopyranosyl ester; P-alpha-delta-Glucopyranosyl ester              		None	None	None	7.617	5.218	7.3935	6.8755	6.817	8.547	7.2085	6.042	5.87	5.0105	8.1675	7.385	3.224	2.496	7.4395	2.653	
603.2670430_MZ	C16H25N5O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Guanosine diphosphate mannose or GDP-glucose	GDP-alpha-D-Glucose; GDP-alpha-delta-Glucose; GDPG; Guanosine 5-pyrophosphate; Guanosine diphosphoglucose; P-alpha-D-Glucopyranosyl ester; P-alpha-delta-Glucopyranosyl ester              		None	None	None	4.0045	3.84	2.9945	4.897	4.291	5.47325	3.8285	4.37833	4.5875	4.811	3.4085	5.0115	4.74	4.6965	4.726	4.55867	
603.2897413_MZ	C16H25N5O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Guanosine diphosphate mannose or GDP-glucose	GDP-alpha-D-Glucose; GDP-alpha-delta-Glucose; GDPG; Guanosine 5-pyrophosphate; Guanosine diphosphoglucose; P-alpha-D-Glucopyranosyl ester; P-alpha-delta-Glucopyranosyl ester              		None	None	None	4.099	5.7815	3.6885	4.90433	6.10567	4.067	7.435	5.08675	6.47125	5.8715	5.982	6.46275	6.2155	6.36075	4.58167	3.606	4.523	6.13375	
603.2905775_MZ	C16H25N5O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Guanosine diphosphate mannose or GDP-glucose	GDP-alpha-D-Glucose; GDP-alpha-delta-Glucose; GDPG; Guanosine 5-pyrophosphate; Guanosine diphosphoglucose; P-alpha-D-Glucopyranosyl ester; P-alpha-delta-Glucopyranosyl ester              		None	None	None	5.25067	6.55633	4.749	6.7	7.16667	2.751	7.30875	6.738	7.3035	6.771	6.859	5.47275	6.73967	7.95975	6.13667	6.00433	5.24033	6.958	
603.7971918_MZ	C16H25N5O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Guanosine diphosphate mannose or GDP-glucose	GDP-alpha-D-Glucose; GDP-alpha-delta-Glucose; GDPG; Guanosine 5-pyrophosphate; Guanosine diphosphoglucose; P-alpha-D-Glucopyranosyl ester; P-alpha-delta-Glucopyranosyl ester              		None	None	None	4.494	4.561	4.824	6.898	6.1595	5.105	4.278	5.6135	6.924	3.141	3.183	3.865	
604.3214687_MZ	C16H25N5O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Guanosine diphosphate mannose or GDP-glucose	GDP-alpha-D-Glucose; GDP-alpha-delta-Glucose; GDPG; Guanosine 5-pyrophosphate; Guanosine diphosphoglucose; P-alpha-D-Glucopyranosyl ester; P-alpha-delta-Glucopyranosyl ester              		None	None	None	3.5415	6.3045	5.62467	1.877	3.13933	4.46333	6.13867	5.29367	7.1145	2.5765	4.626	4.5905	3.614	2.262	4.026	
605.2701708_MZ	C33H34FeN4O4	Un	1.0	None	None	None	None	Putative assignment. Ferricytochrome or Ferrocytochrome	0		None	None	None	4.9415	5.053	3.57	3.0315	4.6165	3.944	2.009	3.7535	3.3855	3.977	3.18	5.4125	2.5685	5.39	2.751	3.254	
605.2893319_MZ	C33H34FeN4O4	Un	1.0	None	None	None	None	Putative assignment. Ferricytochrome or Ferrocytochrome	0		None	None	None	3.818	5.99	3.16067	5.235	6.48533	3.611	5.4365	3.459	4.71167	5.397	4.907	5.2175	6.12867	4.73	3.836	3.124	5.304	4.2875	
605.2933521_MZ	C33H34FeN4O4	Un	1.0	None	None	None	None	Putative assignment. Ferricytochrome or Ferrocytochrome	0		None	None	None	7.6595	7.8305	5.34125	7.559	7.771	6.178	8.05025	7.7775	8.14075	7.567	7.99075	8.58275	7.68725	8.70225	7.72725	7.7965	7.0955	7.733	
605.2977596_MZ	C33H34FeN4O4	Un	1.0	None	None	None	None	Putative assignment. Ferricytochrome or Ferrocytochrome	0		None	None	None	5.246	6.14025	4.0465	5.0285	6.14425	3.07667	4.1385	5.44425	6.00725	3.791	5.34675	4.3275	5.34967	2.01	5.66267	5.85125	6.68167	
605.2978723_MZ	C33H34FeN4O4	Un	1.0	None	None	None	None	Putative assignment. Ferricytochrome or Ferrocytochrome	0		None	None	None	6.267	5.47867	4.067	4.048	6.006	5.11667	4.037	5.78267	4.37925	4.39033	6.63033	4.51875	5.4835	4.869	4.607	5.259	6.00267	
605.2983948_MZ	C33H34FeN4O4	Un	1.0	None	None	None	None	Putative assignment. Ferricytochrome or Ferrocytochrome	0		None	None	None	5.568	4.391	3.6215	1.446	6.287	3.836	3.34167	4.269	5.24233	4.91567	4.0195	5.12425	3.69975	4.541	2.60533	4.66325	5.016	4.61275	
605.3009162_MZ	C33H34FeN4O4	Un	1.0	None	None	None	None	Putative assignment. Ferricytochrome or Ferrocytochrome	0		None	None	None	7.211	6.50075	4.9565	6.67875	7.01325	4.989	7.98925	7.2265	7.881	7.19025	7.54075	7.7325	7.267	7.84025	6.851	7.734	6.6265	6.85825	
605.3062571_MZ	C33H34FeN4O4	Un	1.0	None	None	None	None	Putative assignment. Ferricytochrome or Ferrocytochrome	0		None	None	None	5.861	7.50375	5.428	6.05375	7.5055	4.879	7.7175	6.57675	7.42475	6.3255	6.8225	7.43	6.96775	7.606	6.8845	5.879	6.86033	7.74125	
605.3364807_MZ	C33H34FeN4O4	Un	1.0	None	None	None	None	Putative assignment. Ferricytochrome or Ferrocytochrome	0		None	None	None	3.332	2.118	3.382	3.275	3.669	3.82867	3.338	5.8485	6.82733	2.67967	2.1345	3.08275	4.439	4.104	4.198	1.53367	3.5415	
605.4070016_MZ	C38H70O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C38H70O5	1-Pentadecanoyl-2-eicosadienoyl-sn-glycerol; DAG(15:0/20:2); DAG(15:0/20:2n6); DAG(15:0/20:2w6); DAG(35:2); DG(15:0/20:2); DG(15:0/20:2n6); DG(15:0/20:2w6); DG(35:2); Diacylglycerol; Diacylglycerol(15:0/20:2); Diacylglycerol(15:0/20:2n6); Diacylglycerol(15:0/20:2w6); Diacylglycerol(35:2); Diglyceride          		None	None	None	5.699	5.1895	5.1525	4.612	4.566	2.371	1.908	6.305	5.0185	5.85	3.992	4.6445	4.143	4.18	3.884	3.934	
606.2000544_MZ	C17H27N3O17P2	Un	1.0	None	None	None	None	Putative assignment. Uridine diphosphate-N-acetylglucosamine or Uridine diphosphate-N-acetylgalactosamine or UDP-N-acetyl-D-mannosamine	Uridine diphosphate N-acetylgalactosamine; Uridine-diphosphate-N-acetylgalactosamine; Uridine-diphosphate-N-acetylglucosamine                		None	None	None	3.64	3.76667	4.06967	5.4695	5.07233	3.9225	4.71925	4.74967	5.2755	5.23733	2.9395	5.08167	4.119	4.94033	1.73967	2.36	4.128	
607.3066548_MZ	C37H64O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C37H64O5	1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride          		None	None	None	8.8245	9.4925	7.0645	7.9565	9.7665	7.37	8.8355	8.374	9.16175	9.0715	8.842	9.39525	9.057	9.30975	8.31	9.5875	9.00075	8.96025	
607.3076532_MZ	C37H64O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C37H64O5	1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride          		None	None	None	7.89475	7.79275	5.6015	7.31467	7.38725	3.11	8.81925	7.2645	7.81675	7.77675	8.122	8.69125	8.8145	8.3	8.24325	4.82325	6.02075	8.44725	
607.3088512_MZ	C37H64O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C37H64O5	1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride          		None	None	None	3.395	3.1865	4.7095	3.948	3.916	3.541	4.251	4.755	2.706	2.863	5.358	5.0885	6.163	3.86567	5.495	3.939	4.6475	
607.3111656_MZ	C37H64O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C37H64O5	1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride          		None	None	None	10.9032	11.1938	8.92175	9.5705	11.5542	9.394	11.4425	10.2295	11.2583	10.938	11.0267	11.701	11.2575	11.5293	11.0223	10.886	10.567	11.3348	
607.3118410_MZ	C37H64O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C37H64O5	1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride          		None	None	None	9.28275	10.1175	6.679	8.405	10.2087	6.787	8.856	8.4645	9.7515	9.79775	9.27025	9.9505	9.125	9.73375	8.2505	9.18475	9.55875	9.72075	
607.3133729_MZ	C37H64O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C37H64O5	1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride          		None	None	None	5.78575	7.2305	6.985	5.308	7.4905	3.716	6.65867	7.0685	6.447	6.423	5.43225	8.12225	6.8255	7.174	7.05233	7.45267	6.759	8.11367	
607.3139453_MZ	C37H64O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C37H64O5	1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride          		None	None	None	5.74525	7.0715	6.235	4.6915	7.08675	3.614	6.27733	5.256	6.082	6.20525	5.367	7.43725	6.679	6.95625	5.39525	7.27767	6.62933	6.94725	
607.3149421_MZ	C37H64O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C37H64O5	1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride          		None	None	None	5.122	4.225	2.674	4.788	4.132	4.779	4.315	2.153	3.386	5.853	3.02867	3.57133	3.66033	5.833	5.128	
607.4214546_MZ	C37H64O5	Un	1.0	None	None	None	None	Diglyceride with formula C37H64O5	1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride          		None	None	None	6.29025	5.45375	4.57675	5.3875	5.61667	6.832	6.362	5.22875	4.238	5.714	4.484	7.19125	5.237	5.07667	6.1875	6.27975	6.14167	5.092	
608.2810402_MZ	C25H35N7O11	Un	1.0	None	None	None	None	QYNAD is an endogenous pentapeptide with the sequence Gln-Tyr-Asn-Ala-Asp (QYNAD in the international one letter code of amino acids), isolated from the cerebrospinal fluid (CSF) of patients with multiple sclerosis (MS) and Guillain-Barre syndrome (GBS). Immune mediated inflammatory neurological disorders like MS and GBS are characterized by demyelination and axonal damage. QYNAD can reversibly block voltage-gated sodium channels in a concentration-dependent manner. The blocking mechanism is a shift of the steady state inactivation curve of the sodium channels to more negative potentials, as with many local anaesthetics. QYNAD was found to reach concentrations in the CSF of MS or GBS that could subsantially block neuronal sodium channels. (PMID: 11750990).	L-Glutaminyl-L-tyrosyl-L-asparaginyl-L-alanyl-L-Aspartic acid                 		None	None	None	4.527	4.81833	5.724	6.383	5.011	2.514	4.73733	3.78167	4.72433	6.013	3.952	6.869	2.188	6.437	5.95	5.85925	
609.0208439_MZ	C28H34O15	Un	1.0	None	None	None	None	Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857).	(2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside 		None	None	None	10.1468	9.40275	9.6635	9.28	9.4045	10.36	9.18425	10.2755	8.8855	9.11575	9.415	10.3938	8.85525	9.0435	9.80275	10.779	9.513	9.65325	
609.2142606_MZ	C28H34O15	Un	1.0	None	None	None	None	Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857).	(2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside 		None	None	None	5.938	3.885	6.776	4.74	2.347	2.564	2.949	4.308	5.65633	3.05	3.808	3.1135	4.101	5.75333	
609.2420208_MZ	C28H34O15	Un	1.0	None	None	None	None	Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857).	(2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside 		None	None	None	3.571	3.832	3.7445	3.4155	4.12667	3.712	3.332	3.11567	2.124	2.8535	7.039	4.37	5.50533	3.039	5.1005	5.80133	2.823	3.5105	
609.3050029_MZ	C28H34O15	Un	1.0	None	None	None	None	Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857).	(2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside 		None	None	None	5.764	5.8715	4.33125	7.12	6.03033	3.355	4.84233	4.8405	6.96867	6.8495	6.33933	2.948	6.7885	6.24	5.997	5.50933	5.29525	
609.3227393_MZ	C28H34O15	Un	1.0	None	None	None	None	Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857).	(2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside 		None	None	None	3.194	6.272	3.921	6.0595	7.03675	6.047	5.672	6.241	6.2805	7.25075	5.86575	6.595	6.6785	6.62675	3.902	4.893	6.337	
609.3232003_MZ	C28H34O15	Un	1.0	None	None	None	None	Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857).	(2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside 		None	None	None	8.89775	8.639	6.4915	7.92575	8.8155	5.624	8.81075	8.584	8.6105	8.51267	9.7115	9.44575	9.49125	9.33025	9.74625	6.9275	7.91875	9.90075	
609.3234434_MZ	C28H34O15	Un	1.0	None	None	None	None	Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857).	(2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside 		None	None	None	10.6993	11.2428	9.34275	10.168	11.3778	9.199	11.347	10.233	11.1237	11.0565	10.6213	11.3077	11.1785	11.3785	10.5813	10.8982	10.4175	10.9653	
609.3271328_MZ	C28H34O15	Un	1.0	None	None	None	None	Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857).	(2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside 		None	None	None	7.3185	5.89925	5.353	5.9115	6.845	6.284	7.0295	4.70725	4.98975	4.833	6.85725	5.6535	6.01	6.377	6.47167	5.398	6.59675	
609.3272717_MZ	C28H34O15	Un	1.0	None	None	None	None	Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857).	(2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside 		None	None	None	9.73125	10.455	7.57175	9.34025	10.4288	8.274	9.7945	8.74	9.943	10.1135	9.23875	10.4812	10.489	10.2627	9.28775	9.78575	9.54275	9.85925	
609.3281258_MZ	C28H34O15	Un	1.0	None	None	None	None	Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857).	(2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside 		None	None	None	2.722	3.7205	2.905	2.354	5.4	3.2	4.654	3.7015	2.375	3.169	4.65767	2.655	3.11875	4.6045	3.007	4.39533	4.564	
609.3293382_MZ	C28H34O15	Un	1.0	None	None	None	None	Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857).	(2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava;  3'; 5; 7-trihydroxy-4'-methoxy-;  7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside 		None	None	None	7.293	6.11925	5.77	4.651	6.9895	5.115	5.496	5.25667	4.62625	4.5295	5.0225	7.0995	5.523	6.05125	5.7875	6.86067	5.5985	6.5925	
610.2866378_MZ	C37H66O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C37H66O5	1-Myristoyl-2-homo-g-linolenoyl-sn-glycerol; 1-Myristoyl-2-homo-gamma-linolenoyl-sn-glycerol; DAG(14:0/20:3); DAG(14:0/20:3n6); DAG(14:0/20:3w6); DAG(34:3); DG(14:0/20:3); DG(14:0/20:3n6); DG(14:0/20:3w6); DG(34:3); Diacylglycerol; Diacylglycerol(14:0/20:3); Diacylglycerol(14:0/20:3n6); Diacylglycerol(14:0/20:3w6); Diacylglycerol(34:3); Diglyceride		None	None	None	2.843	2.479	7.669	2.03967	4.231	4.4525	3.481	3.416	7.5455	7.921	3.2815	6.7245	2.8015	7.2115	4.2935	3.599	4.125	
610.3018363_MZ	C37H66O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C37H66O5	1-Myristoyl-2-homo-g-linolenoyl-sn-glycerol; 1-Myristoyl-2-homo-gamma-linolenoyl-sn-glycerol; DAG(14:0/20:3); DAG(14:0/20:3n6); DAG(14:0/20:3w6); DAG(34:3); DG(14:0/20:3); DG(14:0/20:3n6); DG(14:0/20:3w6); DG(34:3); Diacylglycerol; Diacylglycerol(14:0/20:3); Diacylglycerol(14:0/20:3n6); Diacylglycerol(14:0/20:3w6); Diacylglycerol(34:3); Diglyceride		None	None	None	5.86225	6.246	4.11467	5.202	6.44875	5.099	6.08	4.2315	5.838	6.189	5.45225	6.25025	6.50375	6.03675	5.1515	5.58925	5.2845	5.553	
611.3060566_MZ	C20H32N6O12S2	Un	1.0	None	None	None	None	Putative assignment. Oxidized glutathione is a glutathione dimer formed by a disulfide bond between the cysteine sulfhydryl side chains during the course of being oxidized. glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate.	(2S)-2-azaniumyl-4-{[(1R)-2-{[(2R)-2-[(4S)-4-azaniumyl-4-carboxylatobutanamido]-2-[(carboxylatomethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxylatomethyl)carbamoyl]ethyl]carbamoyl}butanoate; Glutathione disulfide; GSSG; L(-)-Glutathione(oxidized); Oxiglutatione               		None	None	None	6.078	4.8065	6.674	3.4475	3.7785	5.48567	4.2615	3.117	2.902	3.9365	1.477	2.964	3.257	4.846	
611.3387170_MZ	C20H32N6O12S2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oxidized glutathione is a glutathione dimer formed by a disulfide bond between the cysteine sulfhydryl side chains during the course of being oxidized. glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate.	(2S)-2-azaniumyl-4-{[(1R)-2-{[(2R)-2-[(4S)-4-azaniumyl-4-carboxylatobutanamido]-2-[(carboxylatomethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxylatomethyl)carbamoyl]ethyl]carbamoyl}butanoate; Glutathione disulfide; GSSG; L(-)-Glutathione(oxidized); Oxiglutatione               		None	None	None	9.3615	10.0075	7.80325	8.87725	10.3708	8.121	9.2765	8.746	9.67825	9.2835	9.37925	10.317	9.672	10.021	9.37775	9.4105	9.28625	9.64175	
611.3412357_MZ	C20H32N6O12S2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oxidized glutathione is a glutathione dimer formed by a disulfide bond between the cysteine sulfhydryl side chains during the course of being oxidized. glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate.	(2S)-2-azaniumyl-4-{[(1R)-2-{[(2R)-2-[(4S)-4-azaniumyl-4-carboxylatobutanamido]-2-[(carboxylatomethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxylatomethyl)carbamoyl]ethyl]carbamoyl}butanoate; Glutathione disulfide; GSSG; L(-)-Glutathione(oxidized); Oxiglutatione               		None	None	None	9.34625	9.7405	7.1995	8.828	10.661	8.787	9.25075	9.028	9.72875	9.14925	9.5305	10.6335	9.7535	10.2805	9.698	9.82175	8.817	9.93825	
611.3441433_MZ	C20H32N6O12S2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oxidized glutathione is a glutathione dimer formed by a disulfide bond between the cysteine sulfhydryl side chains during the course of being oxidized. glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate.	(2S)-2-azaniumyl-4-{[(1R)-2-{[(2R)-2-[(4S)-4-azaniumyl-4-carboxylatobutanamido]-2-[(carboxylatomethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxylatomethyl)carbamoyl]ethyl]carbamoyl}butanoate; Glutathione disulfide; GSSG; L(-)-Glutathione(oxidized); Oxiglutatione               		None	None	None	2.634	1.487	6.532	1.978	2.859	1.5945	2.692	4.151	1.5545	2.913	4.846	3.935	3.995	
611.4239896_MZ	C20H32N6O12S2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oxidized glutathione is a glutathione dimer formed by a disulfide bond between the cysteine sulfhydryl side chains during the course of being oxidized. glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate.	(2S)-2-azaniumyl-4-{[(1R)-2-{[(2R)-2-[(4S)-4-azaniumyl-4-carboxylatobutanamido]-2-[(carboxylatomethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxylatomethyl)carbamoyl]ethyl]carbamoyl}butanoate; Glutathione disulfide; GSSG; L(-)-Glutathione(oxidized); Oxiglutatione               		None	None	None	9.16375	8.65375	8.737	9.54275	6.51567	10.095	7.2895	8.21225	8.95275	8.7605	8.85375	8.87275	8.0685	8.68575	8.81775	7.78325	7.012	9.42575	
611.9248402_MZ	C20H32N6O12S2_circa	Un	1.0	None	None	None	None	Provisional assignment. Oxidized glutathione is a glutathione dimer formed by a disulfide bond between the cysteine sulfhydryl side chains during the course of being oxidized. glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate.	(2S)-2-azaniumyl-4-{[(1R)-2-{[(2R)-2-[(4S)-4-azaniumyl-4-carboxylatobutanamido]-2-[(carboxylatomethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxylatomethyl)carbamoyl]ethyl]carbamoyl}butanoate; Glutathione disulfide; GSSG; L(-)-Glutathione(oxidized); Oxiglutatione               		None	None	None	7.76825	6.9205	7.778	8.53675	3.35	9.182	6.701	6.695	7.897	7.7755	7.664	6.8165	6.7235	7.363	7.75967	7.23167	5.676	7.9655	
613.3230509_MZ	C37H70O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C37H70O5	1-Palmitoyl-2-vaccenoyl-sn-glycerol; DAG(16:0/18:1); DAG(16:0/18:1n7); DAG(16:0/18:1w7); DAG(34:1); DG(16:0/18:1); DG(16:0/18:1n7); DG(16:0/18:1w7); DG(34:1); Diacylglycerol; Diacylglycerol(16:0/18:1); Diacylglycerol(16:0/18:1n7); Diacylglycerol(16:0/18:1w7); Diacylglycerol(34:1); Diglyceride          		None	None	None	0.01	5.931	5.924	7.823	1.984	3.07267	5.23433	2.8275	2.4305	2.8295	5.108	3.98067	2.647	4.71	4.81	5.92025	
613.3383726_MZ	C37H70O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C37H70O5	1-Palmitoyl-2-vaccenoyl-sn-glycerol; DAG(16:0/18:1); DAG(16:0/18:1n7); DAG(16:0/18:1w7); DAG(34:1); DG(16:0/18:1); DG(16:0/18:1n7); DG(16:0/18:1w7); DG(34:1); Diacylglycerol; Diacylglycerol(16:0/18:1); Diacylglycerol(16:0/18:1n7); Diacylglycerol(16:0/18:1w7); Diacylglycerol(34:1); Diglyceride          		None	None	None	5.63525	5.5395	4.91575	6.20775	7.827	6.512	5.26075	5.09725	5.4245	5.961	6.44175	5.46425	5.6155	6.2025	5.5125	6.665	5.62575	5.70475	
614.3119498_MZ	C37H70O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C37H70O5	1-Palmitoyl-2-vaccenoyl-sn-glycerol; DAG(16:0/18:1); DAG(16:0/18:1n7); DAG(16:0/18:1w7); DAG(34:1); DG(16:0/18:1); DG(16:0/18:1n7); DG(16:0/18:1w7); DG(34:1); Diacylglycerol; Diacylglycerol(16:0/18:1); Diacylglycerol(16:0/18:1n7); Diacylglycerol(16:0/18:1w7); Diacylglycerol(34:1); Diglyceride          		None	None	None	5.8015	5.74325	5.8875	6.77367	7.29867	5.98525	6.02375	6.54725	6.584	5.95575	6.3185	5.611	6.6025	4.59325	5.832	5.78667	5.81825	
614.7889727_MZ	C37H70O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C37H70O5	1-Palmitoyl-2-vaccenoyl-sn-glycerol; DAG(16:0/18:1); DAG(16:0/18:1n7); DAG(16:0/18:1w7); DAG(34:1); DG(16:0/18:1); DG(16:0/18:1n7); DG(16:0/18:1w7); DG(34:1); Diacylglycerol; Diacylglycerol(16:0/18:1); Diacylglycerol(16:0/18:1n7); Diacylglycerol(16:0/18:1w7); Diacylglycerol(34:1); Diglyceride          		None	None	None	4.518	5.48167	4.645	7.0275	6.372	5.475	4.239	5.38433	5.02267	3.9725	3.948	2.934	5.3835	
615.2682832_MZ	C37H70O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C37H70O5	1-Palmitoyl-2-vaccenoyl-sn-glycerol; DAG(16:0/18:1); DAG(16:0/18:1n7); DAG(16:0/18:1w7); DAG(34:1); DG(16:0/18:1); DG(16:0/18:1n7); DG(16:0/18:1w7); DG(34:1); Diacylglycerol; Diacylglycerol(16:0/18:1); Diacylglycerol(16:0/18:1n7); Diacylglycerol(16:0/18:1w7); Diacylglycerol(34:1); Diglyceride          		None	None	None	4.022	5.7615	2.566	5.14933	4.61667	5.2775	4.289	4.071	5.297	4.87033	4.1845	5.369	4.40867	4.918	3.469	4.236	5.1115	
615.3166600_MZ	C37H70O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C37H70O5	1-Palmitoyl-2-vaccenoyl-sn-glycerol; DAG(16:0/18:1); DAG(16:0/18:1n7); DAG(16:0/18:1w7); DAG(34:1); DG(16:0/18:1); DG(16:0/18:1n7); DG(16:0/18:1w7); DG(34:1); Diacylglycerol; Diacylglycerol(16:0/18:1); Diacylglycerol(16:0/18:1n7); Diacylglycerol(16:0/18:1w7); Diacylglycerol(34:1); Diglyceride          		None	None	None	4.838	3.60367	4.862	3.928	4.142	3.997	2.755	5.5635	2.667	2.70133	4.2785	3.6175	4.702	
616.2824279_MZ	C40H77NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides.	0		None	None	None	3.482	3.162	3.81133	4.43625	4.13975	4.7555	4.461	5.32275	3.64867	3.64333	5.0795	4.77825	3.358	5.0955	4.203	
617.2257498_MZ	C40H77NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides.	0		None	None	None	2.223	3.817	4.963	3.576	3.4835	2.435	2.15067	2.34133	5.335	5.314	2.987	3.749	5.2375	3.586	
617.7723427_MZ	C40H77NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides.	0		None	None	None	5.053	4.83367	3.262	6.692	8.3485	2.61633	6.861	2.5295	6.158	6.685	5.966	3.362	4.314	6.6185	
619.2602524_MZ	C40H77NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides.	0		None	None	None	3.516	4.68467	5.585	4.3345	4.27	3.704	3.73925	4.0205	3.341	5.3025	5.21167	3.654	1.309	6.054	2.287	2.1565	
619.2776235_MZ	C40H77NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides.	0		None	None	None	4.556	4.8765	4.9915	3.4005	5.8955	6.5335	5.3805	5.3355	6.368	5.265	3.449	5.732	6.7625	5.029	5.9775	
619.2785913_MZ	C40H77NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides.	0		None	None	None	7.484	8.5025	7.7185	7.441	5.055	5.936	8.6685	7.5785	7.628	9.171	7.0785	6.401	4.91267	9.2355	4.095	6.5715	8.7985	
619.2862771_MZ	C40H77NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides.	0		None	None	None	6.256	7.02067	5.44633	7.548	7.274	5.598	7.10225	7.35725	7.2005	8.11	7.49125	6.31525	6.406	7.85975	6.94333	5.97875	4.87533	7.468	
619.3922543_MZ	C15H22N5O16P3_circa	Un	1.0	None	None	None	None	Provisional assignment. ADP-ribose 1"-2" cyclic phosphate is a cyclic phosphate nucleotide that arises from tRNA processing. In eukaryotic cells, pre-tRNAs spliced by a pathway that produces a 3',5'-phosphodiester, 2'-phosphomonoester linkage contain a 2'-phosphate group adjacent to the tRNA anticodon. This 2'-phosphate is transferred to NAD to give adenosine diphosphate (ADP)-ribose 1", 2"-cyclic phosphate (Appr>p), which is subsequently metabolized to ADP-ribose 1'-phosphate (Appr-1'p). The latter reaction is catalyzed by a cyclic phosphodiesterase (CPDase). (PMID: 9148938). One molecule of ADP-ribose 1",2"-cyclic phosphate (Appr>p) is formed during each of the approximately 500 000 tRNA splicing events.	Adenosine diphosphate ribose 1"-2" cyclic phosphate; ADP Ribose 1''; 2''-phosphate; ADP-Ribose 1 ; 2 -cyclic phosphate; ADP-Ribose 1' ; 2' -cyclic phosphate		None	None	None	4.86475	4.377	3.65933	4.71075	4.33867	4.881	3.2595	4.301	3.0945	3.89025	3.708	5.38267	3.265	3.691	4.19233	4.8065	3.77025	3.782	
619.4218703_MZ	C15H22N5O16P3_circa	Un	1.0	None	None	None	None	Provisional assignment. ADP-ribose 1"-2" cyclic phosphate is a cyclic phosphate nucleotide that arises from tRNA processing. In eukaryotic cells, pre-tRNAs spliced by a pathway that produces a 3',5'-phosphodiester, 2'-phosphomonoester linkage contain a 2'-phosphate group adjacent to the tRNA anticodon. This 2'-phosphate is transferred to NAD to give adenosine diphosphate (ADP)-ribose 1", 2"-cyclic phosphate (Appr>p), which is subsequently metabolized to ADP-ribose 1'-phosphate (Appr-1'p). The latter reaction is catalyzed by a cyclic phosphodiesterase (CPDase). (PMID: 9148938). One molecule of ADP-ribose 1",2"-cyclic phosphate (Appr>p) is formed during each of the approximately 500 000 tRNA splicing events.	Adenosine diphosphate ribose 1"-2" cyclic phosphate; ADP Ribose 1''; 2''-phosphate; ADP-Ribose 1 ; 2 -cyclic phosphate; ADP-Ribose 1' ; 2' -cyclic phosphate		None	None	None	6.14	5.80925	4.9765	5.2465	6.10633	6.955	5.129	6.1115	5.06775	5.7185	5.85833	7.95875	5.30733	4.90033	6.1665	6.344	6.676	5.331	
619.7875972_MZ	C15H22N5O16P3_circa	Un	1.0	None	None	None	None	Provisional assignment. ADP-ribose 1"-2" cyclic phosphate is a cyclic phosphate nucleotide that arises from tRNA processing. In eukaryotic cells, pre-tRNAs spliced by a pathway that produces a 3',5'-phosphodiester, 2'-phosphomonoester linkage contain a 2'-phosphate group adjacent to the tRNA anticodon. This 2'-phosphate is transferred to NAD to give adenosine diphosphate (ADP)-ribose 1", 2"-cyclic phosphate (Appr>p), which is subsequently metabolized to ADP-ribose 1'-phosphate (Appr-1'p). The latter reaction is catalyzed by a cyclic phosphodiesterase (CPDase). (PMID: 9148938). One molecule of ADP-ribose 1",2"-cyclic phosphate (Appr>p) is formed during each of the approximately 500 000 tRNA splicing events.	Adenosine diphosphate ribose 1"-2" cyclic phosphate; ADP Ribose 1''; 2''-phosphate; ADP-Ribose 1 ; 2 -cyclic phosphate; ADP-Ribose 1' ; 2' -cyclic phosphate		None	None	None	5.7185	5.40067	5.52225	5.39	3.563	6.352	2.5195	4.32033	6.74233	4.1465	4.866	5.0945	4.029	4.648	7.109	
621.2292338_MZ	C39H74O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H74O5	1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride          		None	None	None	3.439	3.13	4.2255	5.657	1.364	4.043	3.315	6.68967	4.605	5.01125	4.114	
621.2746736_MZ	C39H74O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H74O5	1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride          		None	None	None	5.118	4.735	2.819	4.58933	3.86433	3.25167	3.228	4.768	4.2285	3.618	5.788	1.902	4.16133	
621.2971858_MZ	C39H74O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H74O5	1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride          		None	None	None	8.93925	9.37475	8.038	9.32225	10.0437	9.784	10.2308	10.0407	10.3223	9.01475	9.959	9.92625	10.2165	10.507	9.801	8.816	8.98275	10.5878	
621.3900654_MZ	C39H74O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C39H74O5	1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride          		None	None	None	4.6885	4.031	3.28367	3.83867	3.5985	3.463	3.355	2.679	2.96867	3.54933	2.81733	5.031	2.227	2.6595	2.4115	4.535	2.8335	4.275	
621.4012847_MZ	C39H74O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C39H74O5	1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride          		None	None	None	6.424	7.581	6.7885	5.7635	2.81	2.736	7.631	4.051	4.717	4.756	3.1485	2.378	5.593	2.5035	
622.2776692_MZ	C39H74O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H74O5	1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride          		None	None	None	4.396	4.8405	5.692	4.59533	6.323	6.3065	3.745	5.371	5.431	6.95167	4.746	5.47525	4.0125	6.247	4.26825	5.106	
622.2924175_MZ	C39H74O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H74O5	1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride          		None	None	None	7.78525	7.80025	6.70925	6.4465	8.9875	6.269	9.25275	8.537	9.026	8.0025	9.0835	8.74725	8.629	9.67325	9.063	7.5855	7.2405	9.27375	
623.1282154_MZ	C39H74O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H74O5	1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride          		None	None	None	6.047	3.0075	8.3815	5.59767	4.67133	4.4185	4.957	4.72967	5.44175	4.38275	3.46033	4.66125	4.93975	5.47775	4.11067	5.075	5.178	
623.2740771_MZ	C39H74O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H74O5	1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride          		None	None	None	4.295	5.749	5.87375	6.14967	6.41175	4.088	6.87933	7.249	6.256	6.17233	5.819	5.209	5.158	5.92125	6.64467	5.0515	6.5165	4.75675	
623.2915091_MZ	C39H74O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H74O5	1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride          		None	None	None	6.0335	2.6075	2.8715	5.1845	3.1895	3.293	3.775	2.744	4.631	2.457	4.1355	5.9365	3.1085	6.5295	
625.1609366_MZ	C39H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride          		None	None	None	8.2215	8.305	7.38	8.05825	9.24575	8.473	7.6865	7.70375	6.8695	7.87333	8.20175	9.306	8.8475	8.64667	8.63675	7.6155	7.34875	8.997	
625.2403037_MZ	C39H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride          		None	None	None	4.301	5.08633	5.95225	5.49167	5.86475	4.007	7.0345	6.099	6.7965	5.90925	6.4595	5.5465	7.073	7.13425	5.389	5.48475	6.53633	6.27825	
625.2462932_MZ	C39H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride          		None	None	None	3.969	2.221	6.0225	3.2585	6.9485	4.456	2.266	5.112	3.529	0.037	2.259	3.029	
625.3138168_MZ	C39H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride          		None	None	None	9.723	7.8045	6.94925	8.0905	8.8965	5.652	9.84375	8.82025	9.44075	8.5755	9.5235	9.9905	8.8085	10.0382	9.943	8.71375	8.614	9.866	
625.3176942_MZ	C39H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride          		None	None	None	5.1045	6.03633	5.24533	7.43467	6.75967	7.51725	5.7185	6.07525	5.979	6.20175	5.665	6.58325	7.294	6.931	2.167	5.08725	7.4665	
626.3087190_MZ	C39H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride          		None	None	None	5.148	2.291	4.382	5.747	5.303	3.63	3.7085	4.5505	7.841	7.5145	2.377	6.318	4.4195	2.339	6.38	
626.3145045_MZ	C39H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride          		None	None	None	7.25675	6.58075	5.03975	6.809	7.9695	8.28775	6.8825	8.1265	7.35875	7.76975	8.49125	6.9075	8.8655	8.06275	7.45925	7.369	7.99875	
626.3566890_MZ	C39H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride          		None	None	None	4.96825	4.29275	5.45475	5.01067	5.2595	6.288	4.5715	4.6235	4.35367	4.94733	4.843	4.5825	4.501	3.42625	4.20925	5.885	5.11067	5.023	
628.7638175_MZ	C39H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride          		None	None	None	4.17167	5.757	5.59567	3.6605	6.732	1.733	5.856	5.95367	7.94	3.28325	3.955	5.334	
629.2687972_MZ	C39H60O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride          		None	None	None	2.1505	4.917	6.826	7.476	3.767	4.343	3.71575	4.4495	4.10367	3.8455	2.971	3.502	5.47425	7.01167	1.594	
630.3224695_MZ	C23H39NO19_circa	Un	1.0	None	None	None	None	Provisional assignment. 3'-Sialyllactose or 6'-Sialyllactose	(2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose        		None	None	None	4.285	3.518	3.141	7.051	6.01867	4.897	5.14875	7.42575	5.734	6.033	2.562	7.72525	8.178	4.865	4.15633	4.27767	7.06425	
630.7753348_MZ	C23H39NO19_circa	Un	1.0	None	None	None	None	Provisional assignment. 3'-Sialyllactose or 6'-Sialyllactose	(2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose        		None	None	None	4.2885	5.074	4.389	5.51133	6.756	3.221	4.19633	2.542	3.59533	5.795	4.571	4.93733	5.43	3.2615	4.73433	
631.3051529_MZ	C23H39NO19_circa	Un	1.0	None	None	None	None	Provisional assignment. 3'-Sialyllactose or 6'-Sialyllactose	(2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose        		None	None	None	8.45175	8.82775	7.2345	7.36725	9.0655	5.815	9.367	8.22775	9.02975	8.96525	8.693	9.05875	8.96975	9.48575	8.4585	8.0375	7.55625	9.027	
631.3055905_MZ	C23H39NO19_circa	Un	1.0	None	None	None	None	Provisional assignment. 3'-Sialyllactose or 6'-Sialyllactose	(2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose        		None	None	None	9.26825	9.631	7.62675	8.817	10.4215	6.24	10.247	9.1435	10.2075	9.7685	9.636	10.7255	9.8325	11.0095	9.6535	9.60475	9.62325	10.1628	
631.3069466_MZ	C23H39NO19_circa	Un	1.0	None	None	None	None	Provisional assignment. 3'-Sialyllactose or 6'-Sialyllactose	(2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose        		None	None	None	8.0035	7.7285	6.776	7.71725	8.98325	4.294	9.4125	8.65725	9.1265	7.74725	9.03775	9.18925	8.41825	9.2385	8.6065	8.50175	8.01625	9.13975	
632.1840808_MZ	C23H39NO19	Un	1.0	None	None	None	None	3'-Sialyllactose or 6'-Sialyllactose	(2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose        		None	None	None	5.06	3.92	4.165	6.483	2.642	3.438	5.8815	5.165	5.249	3.8295	2.676	3.917	2.285	
633.2961719_MZ	C23H39NO19_circa	Un	1.0	None	None	None	None	Provisional assignment. 3'-Sialyllactose or 6'-Sialyllactose	(2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose        		None	None	None	6.868	7.605	6.5795	7.10575	7.57475	5.194	7.9185	7.74675	8.069	7.3705	7.99325	7.6385	8.3545	8.7815	7.917	5.926	7.61925	8.22275	
633.3205593_MZ	C23H39NO19_circa	Un	1.0	None	None	None	None	Provisional assignment. 3'-Sialyllactose or 6'-Sialyllactose	(2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose        		None	None	None	8.5755	8.94075	6.384	8.28033	9.41925	6.272	9.29125	8.54475	9.21325	7.84075	9.1155	9.765	8.71425	9.76975	9.09525	8.77875	7.976	9.50775	
634.3173203_MZ	C41H81NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. Cer(d18:1/23:0) is an sphingolipid identified in stratum corneum by reversed-phase high-performance liquid chromatography photospray ionization mass spectrometry. Tricosanamide has been found in human blood plasma by gas-liquid chromatography on high temperature polarizable capillary columns. Tricosanamide is a molecular species of lipid determined in human erythrocytes. (PMID: 2755317, 17027012, 8354950).	N-[(1S; 2R; 3E)-2-Hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]-Tricosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Tricosanamide; Tricosanamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Tricosanamide		None	None	None	7.2005	6.32433	5.41067	6.97875	7.071	4.8	8.63475	7.42375	8.18725	7.94867	7.98125	7.38725	7.14233	7.95875	7.412	6.97075	6.955	8.1535	
634.3448214_MZ	C41H81NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. Cer(d18:1/23:0) is an sphingolipid identified in stratum corneum by reversed-phase high-performance liquid chromatography photospray ionization mass spectrometry. Tricosanamide has been found in human blood plasma by gas-liquid chromatography on high temperature polarizable capillary columns. Tricosanamide is a molecular species of lipid determined in human erythrocytes. (PMID: 2755317, 17027012, 8354950).	N-[(1S; 2R; 3E)-2-Hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]-Tricosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Tricosanamide; Tricosanamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Tricosanamide		None	None	None	4.09033	4.157	6.994	6.13175	5.647	4.567	5.55133	3.99967	5.155	6.569	5.36175	3.75267	3.706	4.782	3.97575	3.86733	4.669	4.65125	
634.4173607_MZ	C41H81NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. Cer(d18:1/23:0) is an sphingolipid identified in stratum corneum by reversed-phase high-performance liquid chromatography photospray ionization mass spectrometry. Tricosanamide has been found in human blood plasma by gas-liquid chromatography on high temperature polarizable capillary columns. Tricosanamide is a molecular species of lipid determined in human erythrocytes. (PMID: 2755317, 17027012, 8354950).	N-[(1S; 2R; 3E)-2-Hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]-Tricosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Tricosanamide; Tricosanamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Tricosanamide		None	None	None	0.414	1.0125	3.18	3.727	3.0425	5.68775	2.5165	3.89825	3.5315	3.96975	2.403	1.6155	3.95533	3.88125	0.954667	2.24067	3.7125	
635.2222271_MZ	C39H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H68O5	1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride          		None	None	None	4.156	4.102	3.2185	2.50733	3.5665	4.262	3.247	5.41	2.5205	3.495	5.2205	2.99667	4.5325	5.13933	
635.2612459_MZ	C39H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H68O5	1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride          		None	None	None	2.9425	5.199	5.36225	3.344	3.79433	4.698	5.46933	5.44933	4.585	5.10567	4.30425	4.192	5.385	5.13233	3.73	5.21	4.93575	3.626	
635.2659575_MZ	C39H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H68O5	1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride          		None	None	None	4.29233	6.1715	4.808	4.489	6.22533	3.538	4.12425	5.77575	4.93275	5.0175	5.57275	4.908	4.858	5.92325	5.02767	5.32625	5.8855	4.0845	
635.2701235_MZ	C39H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H68O5	1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride          		None	None	None	3.896	6.648	2.68	5.406	4.28567	5.376	4.99175	3.73267	5.18	5.164	4.09067	6.32967	4.86467	5.6495	5.347	4.798	5.9455	
635.2711125_MZ	C39H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H68O5	1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride          		None	None	None	5.051	7.5575	3.928	5.9445	5.21167	6.372	4.942	5.5925	5.659	6.316	6.61933	5.58333	6.8765	5.01267	5.839	3.252	6.142	6.17033	
635.2727865_MZ	C39H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H68O5	1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride          		None	None	None	8.4185	10.047	9.5605	8.679	8.215	8.9575	9.5155	6.61333	8.33	10.0475	8.012	6.21633	5.49233	9.7425	5.1275	7.652	9.894	
635.2805195_MZ	C39H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H68O5	1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride          		None	None	None	7.9425	8.98325	5.55	7.24625	8.55	6.024	8.334	7.2355	8.012	8.53125	7.776	8.943	8.6095	8.332	7.78525	6.7865	6.75025	8.036	
635.2883854_MZ	C39H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H68O5	1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride          		None	None	None	2.342	4.42933	6.473	4.81467	3.31267	3.92767	3.3135	6.3825	2.316	4.30333	3.432	4.269	5.27	2.854	5.028	
635.3258348_MZ	C39H68O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C39H68O5	1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride          		None	None	None	5.4175	6.2805	5.631	5.40333	7.678	5.303	6.4155	5.251	6.241	6.09133	5.94675	7.265	6.8485	7.4595	6.32575	5.303	5.821	6.8955	
635.3356653_MZ	C39H68O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C39H68O5	1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride          		None	None	None	5.1325	5.52675	6.0815	5.02533	4.02825	3.721	5.17875	5.09025	5.2635	6.98233	5.84475	2.74133	7.003	5.1745	4.91233	4.25825	5.33	5.285	
636.2561306_MZ	C39H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H68O5	1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride          		None	None	None	5.444	2.574	3.168	8.0405	2.579	2.929	2.803	3.97725	5.15733	2.791	3.208	4.5125	1.491	6.0785	5.60567	2.818	
637.2884947_MZ	C39H70O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H70O5	1-Meadoyl-2-palmitoyl-sn-glycerol; DAG(20:3/16:0); DAG(20:3n9/16:0); DAG(20:3w9/16:0); DAG(36:3); DG(20:3/16:0); DG(20:3n9/16:0); DG(20:3w9/16:0); DG(36:3); Diacylglycerol; Diacylglycerol(20:3/16:0); Diacylglycerol(20:3n9/16:0); Diacylglycerol(20:3w9/16:0); Diacylglycerol(36:3); Diglyceride          		None	None	None	8.52067	12.2415	7.06325	11.6743	8.93825	11.18	8.36	9.0045	10.1613	8.74733	7.7055	7.68275	10.7227	9.63875	8.38967	6.756	6.68225	7.79275	
637.2889975_MZ	C39H70O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H70O5	1-Meadoyl-2-palmitoyl-sn-glycerol; DAG(20:3/16:0); DAG(20:3n9/16:0); DAG(20:3w9/16:0); DAG(36:3); DG(20:3/16:0); DG(20:3n9/16:0); DG(20:3w9/16:0); DG(36:3); Diacylglycerol; Diacylglycerol(20:3/16:0); Diacylglycerol(20:3n9/16:0); Diacylglycerol(20:3w9/16:0); Diacylglycerol(36:3); Diglyceride          		None	None	None	8.80525	9.86825	7.213	7.47325	9.65375	6.846	9.491	8.60275	9.1685	8.78875	9.22925	9.62775	9.518	9.56475	9.30725	7.817	8.39775	9.3305	
637.2925054_MZ	C39H70O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H70O5	1-Meadoyl-2-palmitoyl-sn-glycerol; DAG(20:3/16:0); DAG(20:3n9/16:0); DAG(20:3w9/16:0); DAG(36:3); DG(20:3/16:0); DG(20:3n9/16:0); DG(20:3w9/16:0); DG(36:3); Diacylglycerol; Diacylglycerol(20:3/16:0); Diacylglycerol(20:3n9/16:0); Diacylglycerol(20:3w9/16:0); Diacylglycerol(36:3); Diglyceride          		None	None	None	6.19	5.87867	5.30033	6.903	5.831	4.485	7.7065	5.667	6.73075	7.79933	6.45775	6.656	6.55067	6.8345	5.46525	4.94933	6.07967	6.419	
637.3103083_MZ	C39H70O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H70O5	1-Meadoyl-2-palmitoyl-sn-glycerol; DAG(20:3/16:0); DAG(20:3n9/16:0); DAG(20:3w9/16:0); DAG(36:3); DG(20:3/16:0); DG(20:3n9/16:0); DG(20:3w9/16:0); DG(36:3); Diacylglycerol; Diacylglycerol(20:3/16:0); Diacylglycerol(20:3n9/16:0); Diacylglycerol(20:3w9/16:0); Diacylglycerol(36:3); Diglyceride          		None	None	None	2.758	3.878	8.105	4.631	6.433	6.648	4.51433	7.813	5.828	2.5785	3.316	
639.1586584_MZ	C39H72O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H72O5	1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride          		None	None	None	1.7135	5.06167	0.307	1.863	0.9805	2.63875	3.1745	1.353	0.456	3.50833	3.378	0.418	1.894	5.73925	4.7355	0.241	
639.2466210_MZ	C39H72O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H72O5	1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride          		None	None	None	4.46833	5.827	5.71033	4.235	5.63975	6.571	5.8445	6.2925	5.4685	5.89425	4.137	6.3565	6.33225	4.05867	6.7225	6.70825	4.67775	
639.2913362_MZ	C39H72O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H72O5	1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride          		None	None	None	6.39325	6.75275	5.80175	5.69733	8.03625	6.598	7.56025	7.02125	6.5635	6.60367	6.84625	6.68575	5.78825	8.15575	6.20275	6.7115	6.47333	6.2225	
639.2992352_MZ	C39H72O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H72O5	1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride          		None	None	None	9.29325	9.84475	7.88	9.147	10.5417	5.143	10.4718	9.19825	10.1725	9.79775	9.56325	10.8062	9.70275	11.1005	9.55325	9.9695	9.11925	9.9215	
639.3039488_MZ	C39H72O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H72O5	1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride          		None	None	None	4.696	3.537	5.3665	4.914	5.0755	5.077	5.1475	3.852	7.531	4.257	6.456	2.556	4.5795	4.0055	5.714	
639.3045711_MZ	C39H72O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H72O5	1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride          		None	None	None	3.4585	5.306	2.611	3.1385	6.391	3.075	3.032	3.9545	0.949	5.54325	3.95775	2.5185	4.97167	4.11267	6.158	
639.3049470_MZ	C39H72O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H72O5	1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride          		None	None	None	8.738	6.983	6.556	8.26933	8.01	5.963	10.0608	7.52575	8.5595	8.33625	8.829	9.14875	8.27125	9.2365	8.525	7.72075	7.04067	8.73425	
639.3174733_MZ	C39H72O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H72O5	1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride          		None	None	None	6.344	7.6895	7.03575	8.9795	8.6645	5.343	7.139	7.702	8.528	6.51575	7.73675	6.1425	8.7625	9.54025	6.37725	6.77975	6.00675	8.22075	
639.3227457_MZ	C39H72O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H72O5	1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride          		None	None	None	5.95467	7.841	8.3815	10.3233	6.84075	6.938	8.847	7.95825	9.83625	9.58267	6.71875	5.4875	9.476	8.6665	6.694	4.19767	5.89833	7.617	
640.2903142_MZ	C39H72O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H72O5	1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride          		None	None	None	6.816	6.5595	6.3515	5.4035	6.38525	5.65867	4.525	7.4535	5.856	1.9955	7.662	5.3095	7.01667	4.6165	6.01933	5.81033	4.257	
640.2982846_MZ	C39H72O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H72O5	1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride          		None	None	None	1.354	1.348	4.836	0.08	2.305	4.6865	5.322	4.21167	1.3025	2.507	3.379	2.05	
641.3138356_MZ	C30H49N3O10S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione	9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2)                 		None	None	None	7.745	8.4495	7.95533	8.272	9.066	4.209	8.67	7.27625	8.57	8.3515	7.681	9.55	8.19325	9.653	8.25875	8.63925	8.206	8.21825	
641.3155735_MZ	C30H49N3O10S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione	9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2)                 		None	None	None	10.9715	10.8295	9.12075	10.6745	11.7485	8.561	11.283	10.2378	11.1405	10.8197	10.7463	12.114	11.0527	11.9532	10.9688	11.439	10.359	11.1047	
641.4631579_MZ	C30H49N3O10S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione	9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2)                 		None	None	None	3.468	2.389	2.303	3.808	11.2215	4.4155	5.857	1.952	4.228	4.743	5.151	3.651	6.359	
641.7361201_MZ	C30H49N3O10S_circa	Un	1.0	None	None	None	None	Provisional assignment. S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione	9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2)                 		None	None	None	5.941	4.9695	5.1225	5.7655	7.433	4.137	8.2985	4.983	5.3365	5.79267	4.947	6.992	6.2355	3.9465	3.197	6.27133	4.73133	
642.2324534_MZ	C30H49N3O10S	Un	1.0	None	None	None	None	Putative assignment. S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione	9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2)                 		None	None	None	5.041	3.434	4.697	5.343	7.2905	4.22033	5.13	4.666	4.3685	6.163	5.2085	2.96025	2.5405	5.395	3.403	
642.3033260_MZ	C30H49N3O10S	Un	1.0	None	None	None	None	S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione	9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2)                 		None	None	None	4.839	6.4575	5.392	5.567	6.49	3.506	4.5485	4.91	6.844	2.64567	3.237	10.2415	4.4475	6.327	4.6285	5.39133	5.705	8.322	
642.3035096_MZ	C30H49N3O10S	Un	1.0	None	None	None	None	S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione	9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2)                 		None	None	None	10.7732	10.9307	9.33675	11.1438	11.7177	7.77	11.243	9.98825	11.3027	10.8433	10.5903	12.0195	10.6925	12.2895	10.8875	11.09	10.3305	10.785	
642.3966709_MZ	C30H49N3O10S	Un	1.0	None	None	None	None	Putative assignment. S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione	9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2)                 		None	None	None	6.5245	8.072	4.832	5.15333	4.872	4.366	3.104	4.579	6.64	6.5705	3.887	7.906	1.714	6.686	3.609	5.682	
643.2856845_MZ	C39H76O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H76O5	1-Palmitoyl-2-arachidonyl-sn-glycerol; DAG(16:0/20:0); DAG(36:0); DG(16:0/20:0); DG(36:0); Diacylglycerol; Diacylglycerol(16:0/20:0); Diacylglycerol(36:0); Diglyceride             		None	None	None	5.1835	5.505	8.6485	3.0405	3.001	3.666	5.9105	4.4795	5.7445	5.05333	2.6415	4.12633	2.489	2.237	6.59225	3.4185	
643.2866747_MZ	C39H76O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H76O5	1-Palmitoyl-2-arachidonyl-sn-glycerol; DAG(16:0/20:0); DAG(36:0); DG(16:0/20:0); DG(36:0); Diacylglycerol; Diacylglycerol(16:0/20:0); Diacylglycerol(36:0); Diglyceride             		None	None	None	4.188	8.319	7.6915	3.5285	1.419	3.418	5.098	6.2855	3.752	4.7805	3.1535	0.062	6.05025	4.41	
643.3097677_MZ	C39H76O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H76O5	1-Palmitoyl-2-arachidonyl-sn-glycerol; DAG(16:0/20:0); DAG(36:0); DG(16:0/20:0); DG(36:0); Diacylglycerol; Diacylglycerol(16:0/20:0); Diacylglycerol(36:0); Diglyceride             		None	None	None	1.643	6.0265	3.368	2.75	4.315	3.977	3.85275	2.93233	4.79767	5.00675	2.50233	3.27	3.192	3.74167	2.19	2.652	2.289	4.335	
643.3166048_MZ	C39H76O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H76O5	1-Palmitoyl-2-arachidonyl-sn-glycerol; DAG(16:0/20:0); DAG(36:0); DG(16:0/20:0); DG(36:0); Diacylglycerol; Diacylglycerol(16:0/20:0); Diacylglycerol(36:0); Diglyceride             		None	None	None	9.40775	8.774	8.073	8.83725	9.8865	7.373	9.857	8.91275	9.80025	8.4155	9.382	10.3103	8.998	10.5225	9.493	9.68375	9.068	9.6955	
643.3298700_MZ	C39H76O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H76O5	1-Palmitoyl-2-arachidonyl-sn-glycerol; DAG(16:0/20:0); DAG(36:0); DG(16:0/20:0); DG(36:0); Diacylglycerol; Diacylglycerol(16:0/20:0); Diacylglycerol(36:0); Diglyceride             		None	None	None	6.0275	6.08175	5.63025	7.37233	7.5245	6.599	5.9705	6.85825	6.197	6.81225	7.83525	5.944	8.273	7.05375	6.1585	6.99567	7.0465	
644.3169310_MZ	C39H76O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H76O5	1-Palmitoyl-2-arachidonyl-sn-glycerol; DAG(16:0/20:0); DAG(36:0); DG(16:0/20:0); DG(36:0); Diacylglycerol; Diacylglycerol(16:0/20:0); Diacylglycerol(36:0); Diglyceride             		None	None	None	9.005	9.97875	8.1955	9.61975	11.219	7.044	9.50175	8.642	10.2445	9.05275	9.071	11.1753	8.29975	11.4838	9.27975	10.2635	9.82075	9.4455	
644.3202302_MZ	C39H76O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C39H76O5	1-Palmitoyl-2-arachidonyl-sn-glycerol; DAG(16:0/20:0); DAG(36:0); DG(16:0/20:0); DG(36:0); Diacylglycerol; Diacylglycerol(16:0/20:0); Diacylglycerol(36:0); Diglyceride             		None	None	None	7.07675	5.86975	4.8235	6.175	7.35225	6.96475	5.8945	6.83625	6.00967	6.2215	8.27625	6.2645	7.8915	6.1955	6.85575	6.65	6.5045	
645.4966856_MZ	C45H74O2	Un	1.0	None	None	None	None	Putative assignment. Cholesterol Ester with formula C45H74O2	(3b) Cholest 5 en 3 ol (Z; Z; Z) octadecatrienoate; (3b) Cholest 5 en 3 ol (Z; Z; Z) octadecatrienoic acid; 1-a-Linolenoyl-cholesterol; 1-alpha-Linolenoyl-cholesterol; 18:3(9Z; 12Z; 15Z) Cholesterol ester; CE(18:3); CE(18:3/0:0); CE(18:3n3/0:0); CE(18:3w3/0:0; Cholest 5 en 3beta yl (Z; Z; Z) octadeca 9; 12; 15 trien 1 oate; Cholest 5 en 3beta yl (Z; Z; Z) octadeca 9; 12; 15 trien 1 oic acid; Cholesterol 1-(9Z; 12Z; 15Z-octadeatrienoate; Cholesterol 1-(9Z; 12Z; 15Z-octadeatrienoate); Cholesterol 1-(9Z; 12Z; 15Z-octadeatrienoic acid; Cholesterol 1-(9Z; 12Z; 15Z-octadeatrienoic acid); Cholesterol 1-a-linolenoate; Cholesterol 1-a-linolenoic acid; Cholesterol 1-alpha-linolenoate; Cholesterol 1-alpha-linolenoic acid; Cholesterol a linolenate; Cholesterol alpha linolenate; Cholesterol Ester(18:3); Cholesterol Ester(18:3/0:0); Cholesterol Ester(18:3n3/0:0); Cholesterol Ester(18:3w3/0:0); Cholesterol linolenate; Cholesterol octadecatrienoate; Cholesterol octadecatrienoic acid; Cholesteryl 1-(9Z; 12Z; 15Z-octadeatrienoate; Cholesteryl 1-(9Z; 12Z; 15Z-octadeatrienoate); Cholesteryl 1-(9Z; 12Z; 15Z-octadeatrienoic acid; Cholesteryl 1-(9Z; 12Z; 15Z-octadeatrienoic acid); Cholesteryl 1-a-linolenoate; Cholesteryl 1-a-linolenoic acid; Cholesteryl 1-alpha-linolenoate		None	None	None	5.355	5.4265	5.877	4.5065	6.965	4.275	4.9205	3.3365	5.2195	2.6325	3.309	5.0815	5.058	4.921	
646.1282836_MZ	C35H70NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylethanolamine with formula C35H70NO7P	1-Myristoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(14:0/16:0); GPEtn(30:0); PE(14:0/16:0); PE(30:0); Phophatidylethanolamine(14:0/16:0); Phophatidylethanolamine(30:0)              		None	None	None	3.964	3.722	5.552	6.48567	6.558	5.9865	5.4875	5.225	6.0585	4.2655	6.3045	3.72433	5.197	5.68	0.746	4.1925	
646.2591279_MZ	C35H70NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylethanolamine with formula C35H70NO7P	1-Myristoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(14:0/16:0); GPEtn(30:0); PE(14:0/16:0); PE(30:0); Phophatidylethanolamine(14:0/16:0); Phophatidylethanolamine(30:0)              		None	None	None	8.0785	9.08525	6.38675	7.93067	9.29125	5.543	8.94575	7.9325	8.7335	7.94925	8.8005	9.4435	8.735	9.37625	8.2195	6.942	7.16825	8.8805	
646.4272267_MZ	C35H70NO7P	Un	1.0	None	None	None	None	Putative assignment. Phosphatidylethanolamine with formula C35H70NO7P	1-Myristoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(14:0/16:0); GPEtn(30:0); PE(14:0/16:0); PE(30:0); Phophatidylethanolamine(14:0/16:0); Phophatidylethanolamine(30:0)              		None	None	None	8.0425	9.433	5.644	6.86533	6.0695	4.903	6.739	6.96	7.187	8.6305	5.403	7.3245	4.1	4.85967	3.598	7.299	3.925	8.533	
648.3256323_MZ	C45H76O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Cholesteryl linoleic acid is a cholesteryl ester. A cholesteryl ester is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). Cholesteryl linoleate is contained in low density lipoprotein and atherosclerotic lesions. The oxidation products of cholesteryl linoleate may cause chronic inflammatory processes. (PMID 9684755, 11950694).	1-Linoleoyl-cholesterol; 18:2(9Z; 12Z) Cholesterol ester; CE(18:2); CE(18:2/0:0); CE(18:2n6/0:0); CE(18:2w6/0:0); Cholest-5-en-3beta-yl (9Z; 12Z-octadecadienoate; Cholest-5-en-3beta-yl (9Z; 12Z-octadecadienoate); Cholest-5-en-3beta-yl (9Z; 12Z-octadecadienoic acid; Cholesterol 1-(9Z; 12Z-octadecadienoate; Cholesterol 1-(9Z; 12Z-octadecadienoate); Cholesterol 1-(9Z; 12Z-octadecadienoic acid; Cholesterol 1-(9Z; 12Z-octadecadienoic acid); Cholesterol 1-linoleoate; Cholesterol 1-linoleoic acid; Cholesterol Ester(18:2); Cholesterol Ester(18:2/0:0); Cholesterol Ester(18:2n6/0:0); Cholesterol Ester(18:2w6/0:0); Cholesteryl 1-(9Z; 12Z-octadecadienoate; Cholesteryl 1-(9Z; 12Z-octadecadienoate); Cholesteryl 1-(9Z; 12Z-octadecadienoic acid; Cholesteryl 1-(9Z; 12Z-octadecadienoic acid); Cholesteryl 1-linoleoate; Cholesteryl 1-linoleoic acid     		None	None	None	4.2435	5.589	3.484	4.823	2.496	4.853	4.54267	3.272	4.1445	3.003	2.044	7.16633	5.809	7.8005	3.2255	2.759	
648.8277813_MZ	C35H75N2O6P_circa	Un	1.0	None	None	None	None	Provisional assignment. Sphingomyelin (d18:0/12:0) or SM(d18:0/12:0) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SPH has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2 - an enzyme that breaks down sphingomyelin into ceramide has been found to localise exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme Sphingomyelinase, which causes the accumulation of Sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase.	C12 Sphingomyelin; N-(Dodecanoyl)-sphing-4-enine-1-phosphocholine; Sphingomyelin; Sphingomyelin (d18:0/12:0)		None	None	None	7.008	8.079	2.5515	4.5905	5.001	8.6785	6.908	6.84175	5.963	4.726	
649.2876597_MZ	C35H75N2O6P_circa	Un	1.0	None	None	None	None	Provisional assignment. Sphingomyelin (d18:0/12:0) or SM(d18:0/12:0) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SPH has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2 - an enzyme that breaks down sphingomyelin into ceramide has been found to localise exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme Sphingomyelinase, which causes the accumulation of Sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase.	C12 Sphingomyelin; N-(Dodecanoyl)-sphing-4-enine-1-phosphocholine; Sphingomyelin; Sphingomyelin (d18:0/12:0)		None	None	None	5.711	5.246	7.1155	5.6695	3.819	5.6775	6.3585	3.636	5.655	6.1425	2.868	8.7255	3.549	2.85	5.2135	
649.3467744_MZ	C35H75N2O6P	Un	1.0	None	None	None	None	Putative assignment. Sphingomyelin (d18:0/12:0) or SM(d18:0/12:0) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SPH has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2 - an enzyme that breaks down sphingomyelin into ceramide has been found to localise exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme Sphingomyelinase, which causes the accumulation of Sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase.	C12 Sphingomyelin; N-(Dodecanoyl)-sphing-4-enine-1-phosphocholine; Sphingomyelin; Sphingomyelin (d18:0/12:0)		None	None	None	6.025	1.643	7.5095	3.258	4.4625	7.679	1.683	4.2	2.5	3.6125	4.39	
649.4439759_MZ	C35H75N2O6P	Un	1.0	None	None	None	None	Putative assignment. Sphingomyelin (d18:0/12:0) or SM(d18:0/12:0) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SPH has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2 - an enzyme that breaks down sphingomyelin into ceramide has been found to localise exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme Sphingomyelinase, which causes the accumulation of Sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase.	C12 Sphingomyelin; N-(Dodecanoyl)-sphing-4-enine-1-phosphocholine; Sphingomyelin; Sphingomyelin (d18:0/12:0)		None	None	None	4.7975	5.388	1.039	4.7875	2.878	2.238	3.353	3.995	4.108	1.724	6.537	2.466	3.638	3.247	
650.4589947_MZ	C33H62NO8P	Un	1.0	None	None	None	None	PE(14:1(9Z)/14:1(9Z)) is a phosphatidylethanolamine (PE or GPEtn). It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PE(14:1(9Z)/14:1(9Z)), in particular, consists of two chains of myristoleic acid at the C-1 and C-2 positions. The myristoleic acid moieties are derived from milk fats. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS.	1; 2-Dimyristoleoyl-rac-glycero-3-phosphoethanolamine; GPEtn(14:1/14:1); GPEtn(14:1n5/14:1n5); GPEtn(14:1w5/14:1w5); GPEtn(28:2); PE(14:1/14:1); PE(14:1n5/14:1n5); PE(14:1w5/14:1w5); PE(28:2); Phophatidylethanolamine(14:1/14:1); Phophatidylethanolamine(14:1n5/14:1n5); Phophatidylethanolamine(14:1w5/14:1w5); Phophatidylethanolamine(28:2)           		None	None	None	5.958	5.556	4.0225	4.82025	4.152	4.48	4.855	5.088	4.4225	5.60433	4.433	6.304	3.90267	4.07467	6.463	5.98333	5.58	5.2995	
651.2680138_MZ	C23H40N2O18	Un	1.0	None	None	None	None	<p>3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens <i>in vitro</i> and <i>in vivo</i>. (PMID:10683228)</p>. <p><i>Helicobacter pylori</i>-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)</p>.	3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose               		None	None	None	3.6485	4.933	2.885	4.2705	3.68967	3.805	2.6405	2.90967	4.4635	5.57	3.1085	3.8295	4.7	7.433	3.598	4.31533	
651.3027904_MZ	C23H40N2O18	Un	1.0	None	None	None	None	Putative assignment. <p>3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens <i>in vitro</i> and <i>in vivo</i>. (PMID:10683228)</p>. <p><i>Helicobacter pylori</i>-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)</p>.	3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose               		None	None	None	7.1385	9.002	9.383	9.99567	9.47375	9.25	7.80925	8.96975	8.726	9.302	8.41825	6.82825	8.6925	10.1235	7.4395	6.1125	7.71033	8.42175	
651.3439747_MZ	C23H40N2O18	Un	1.0	None	None	None	None	Putative assignment. <p>3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens <i>in vitro</i> and <i>in vivo</i>. (PMID:10683228)</p>. <p><i>Helicobacter pylori</i>-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)</p>.	3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose               		None	None	None	6.213	6.74225	5.346	7.54225	7.961	4.802	7.1975	7.22475	8.4325	6.93867	7.33875	6.659	6.9425	9.228	6.462	5.64867	5.41725	7.46225	
651.3553614_MZ	C23H40N2O18	Un	1.0	None	None	None	None	Putative assignment. <p>3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens <i>in vitro</i> and <i>in vivo</i>. (PMID:10683228)</p>. <p><i>Helicobacter pylori</i>-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)</p>.	3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose               		None	None	None	8.286	9.16425	9.01575	8.971	9.06825	7.276	10.2563	8.84925	10.2505	10.0662	8.768	9.2	10.1733	9.76925	9.10625	7.249	7.37675	8.95325	
651.4031045_MZ	C23H40N2O18	Un	1.0	None	None	None	None	Putative assignment. <p>3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens <i>in vitro</i> and <i>in vivo</i>. (PMID:10683228)</p>. <p><i>Helicobacter pylori</i>-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)</p>.	3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose               		None	None	None	5.756	4.239	5.07233	6.94125	6.35833	7.122	7.064	5.25	6.45725	5.595	5.63367	4.09233	
651.9038611_MZ	C23H40N2O18_circa	Un	1.0	None	None	None	None	Provisional assignment. <p>3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens <i>in vitro</i> and <i>in vivo</i>. (PMID:10683228)</p>. <p><i>Helicobacter pylori</i>-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)</p>.	3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose               		None	None	None	4.841	5.589	3.87367	6.35333	6.6785	6.218	6.541	3.145	5.47	4.708	4.66567	4.1895	
652.2452486_MZ	C23H40N2O18_circa	Un	1.0	None	None	None	None	Provisional assignment. <p>3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens <i>in vitro</i> and <i>in vivo</i>. (PMID:10683228)</p>. <p><i>Helicobacter pylori</i>-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)</p>.	3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose               		None	None	None	2.444	4.3415	3.708	5.465	4.171	3.84833	3.988	5.648	6.844	5.135	4.029	3.518	5.74	
653.2452869_MZ	C23H40N2O18_circa	Un	1.0	None	None	None	None	Provisional assignment. <p>3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens <i>in vitro</i> and <i>in vivo</i>. (PMID:10683228)</p>. <p><i>Helicobacter pylori</i>-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)</p>.	3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose               		None	None	None	6.80775	7.51475	5.82675	6.40433	7.3115	5.455	7.71875	6.215	7.00325	7.61675	6.3	7.3955	7.58525	7.24475	5.879	4.86125	5.5955	6.506	
653.2768600_MZ	C23H40N2O18_circa	Un	1.0	None	None	None	None	Provisional assignment. <p>3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens <i>in vitro</i> and <i>in vivo</i>. (PMID:10683228)</p>. <p><i>Helicobacter pylori</i>-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)</p>.	3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose               		None	None	None	5.262	2.8315	2.341	5.7235	4.581	3.8945	4.05733	3.4875	4.149	5.387	1.777	3.729	3.411	5.787	5.018	3.911	
653.2805485_MZ	C23H40N2O18_circa	Un	1.0	None	None	None	None	Provisional assignment. <p>3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens <i>in vitro</i> and <i>in vivo</i>. (PMID:10683228)</p>. <p><i>Helicobacter pylori</i>-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)</p>.	3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose               		None	None	None	4.123	6.2935	5.664	3.6605	5.199	4.0495	3.93633	4.4915	3.8	5.0995	3.3095	4.83433	2.036	3.6665	4.63	4.169	
653.2969584_MZ	C23H40N2O18_circa	Un	1.0	None	None	None	None	Provisional assignment. <p>3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens <i>in vitro</i> and <i>in vivo</i>. (PMID:10683228)</p>. <p><i>Helicobacter pylori</i>-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)</p>.	3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose               		None	None	None	4.108	5.398	5.12367	5.497	3.65633	4.193	6.6965	5.29825	5.1725	6.32667	5.8155	5.027	5.23567	4.15775	5.04733	3.50067	5.5815	4.7565	
653.4748555_MZ	C40H76O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C40H76O5	1-Pentadecanoyl-2-erucoyl-sn-glycerol; DAG(15:0/22:1); DAG(15:0/22:1n9); DAG(15:0/22:1w9); DAG(37:1); DG(15:0/22:1); DG(15:0/22:1n9); DG(15:0/22:1w9); DG(37:1); Diacylglycerol; Diacylglycerol(15:0/22:1); Diacylglycerol(15:0/22:1n9); Diacylglycerol(15:0/22:1w9); Diacylglycerol(37:1); Diglyceride          		None	None	None	4.613	5.695	3.6845	3.72667	4.117	4.075	3.173	3.208	4.7575	2.434	4.8355	3.812	1.825	6.001	2.324	4.168	
655.2189768_MZ	C40H76O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C40H76O5	1-Pentadecanoyl-2-erucoyl-sn-glycerol; DAG(15:0/22:1); DAG(15:0/22:1n9); DAG(15:0/22:1w9); DAG(37:1); DG(15:0/22:1); DG(15:0/22:1n9); DG(15:0/22:1w9); DG(37:1); Diacylglycerol; Diacylglycerol(15:0/22:1); Diacylglycerol(15:0/22:1n9); Diacylglycerol(15:0/22:1w9); Diacylglycerol(37:1); Diglyceride          		None	None	None	2.4745	3.2325	1.999	3.196	4.069	1.678	4.2945	2.1865	2.956	4.543	4.1255	4.60167	3.386	4.131	4.007	2.204	
655.2490159_MZ	C40H76O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C40H76O5	1-Pentadecanoyl-2-erucoyl-sn-glycerol; DAG(15:0/22:1); DAG(15:0/22:1n9); DAG(15:0/22:1w9); DAG(37:1); DG(15:0/22:1); DG(15:0/22:1n9); DG(15:0/22:1w9); DG(37:1); Diacylglycerol; Diacylglycerol(15:0/22:1); Diacylglycerol(15:0/22:1n9); Diacylglycerol(15:0/22:1w9); Diacylglycerol(37:1); Diglyceride          		None	None	None	7.2305	8.653	5.67325	6.82925	8.68175	5.806	8.1915	7.07725	7.37525	7.95575	7.49925	8.53375	8.273	8.13875	7.2245	7.56933	7.55575	7.91675	
655.2954848_MZ	C40H76O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C40H76O5	1-Pentadecanoyl-2-erucoyl-sn-glycerol; DAG(15:0/22:1); DAG(15:0/22:1n9); DAG(15:0/22:1w9); DAG(37:1); DG(15:0/22:1); DG(15:0/22:1n9); DG(15:0/22:1w9); DG(37:1); Diacylglycerol; Diacylglycerol(15:0/22:1); Diacylglycerol(15:0/22:1n9); Diacylglycerol(15:0/22:1w9); Diacylglycerol(37:1); Diglyceride          		None	None	None	7.936	7.37375	5.8255	7.441	8.05625	6.115	9.05925	7.885	8.28075	8.00125	8.5695	8.819	8.16775	8.42325	8.2095	7.71825	6.88575	8.69675	
655.3303576_MZ	C40H76O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C40H76O5	1-Pentadecanoyl-2-erucoyl-sn-glycerol; DAG(15:0/22:1); DAG(15:0/22:1n9); DAG(15:0/22:1w9); DAG(37:1); DG(15:0/22:1); DG(15:0/22:1n9); DG(15:0/22:1w9); DG(37:1); Diacylglycerol; Diacylglycerol(15:0/22:1); Diacylglycerol(15:0/22:1n9); Diacylglycerol(15:0/22:1w9); Diacylglycerol(37:1); Diglyceride          		None	None	None	8.48	5.241	6.225	3.502	5.827	2.8775	5.6625	3.2845	1.0235	5.29333	5.96533	3.1295	2.1315	2.784	1.8595	
656.2416821_MZ	C40H76O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C40H76O5	1-Pentadecanoyl-2-erucoyl-sn-glycerol; DAG(15:0/22:1); DAG(15:0/22:1n9); DAG(15:0/22:1w9); DAG(37:1); DG(15:0/22:1); DG(15:0/22:1n9); DG(15:0/22:1w9); DG(37:1); Diacylglycerol; Diacylglycerol(15:0/22:1); Diacylglycerol(15:0/22:1n9); Diacylglycerol(15:0/22:1w9); Diacylglycerol(37:1); Diglyceride          		None	None	None	2.37	3.837	3.506	4.7795	3.841	2.829	3.565	6.427	3.2575	3.699	5.9895	5.037	2.613	
656.2577844_MZ	C40H76O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C40H76O5	1-Pentadecanoyl-2-erucoyl-sn-glycerol; DAG(15:0/22:1); DAG(15:0/22:1n9); DAG(15:0/22:1w9); DAG(37:1); DG(15:0/22:1); DG(15:0/22:1n9); DG(15:0/22:1w9); DG(37:1); Diacylglycerol; Diacylglycerol(15:0/22:1); Diacylglycerol(15:0/22:1n9); Diacylglycerol(15:0/22:1w9); Diacylglycerol(37:1); Diglyceride          		None	None	None	5.728	4.21433	7.636	8.465	2.629	2.989	5.32	7.2275	1.5	7.6165	3.079	
657.3022210_MZ	C41H66O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C41H66O5	1-Palmitoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(16:1/22:6); DAG(16:1n7/22:6n3); DAG(16:1w7/22:6w3); DAG(38:7); DG(16:1/22:6); DG(16:1n7/22:6n3); DG(16:1w7/22:6w3); DG(38:7); Diacylglycerol; Diacylglycerol(16:1/22:6); Diacylglycerol(16:1n7/22:6n3); Diacylglycerol(16:1w7/22:6w3); Diacylglycerol(38:7); Diglyceride          		None	None	None	9.747	9.4915	9.737	9.57375	10.4113	8.266	10.5118	10.0218	10.2048	9.70875	10.1235	10.383	9.8665	11.6815	10.1792	9.322	8.94725	10.3973	
657.3110920_MZ	C41H66O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C41H66O5	1-Palmitoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(16:1/22:6); DAG(16:1n7/22:6n3); DAG(16:1w7/22:6w3); DAG(38:7); DG(16:1/22:6); DG(16:1n7/22:6n3); DG(16:1w7/22:6w3); DG(38:7); Diacylglycerol; Diacylglycerol(16:1/22:6); Diacylglycerol(16:1n7/22:6n3); Diacylglycerol(16:1w7/22:6w3); Diacylglycerol(38:7); Diglyceride          		None	None	None	8.929	8.853	7.13925	8.45875	9.94325	6.635	9.911	8.90275	9.48875	8.87525	9.411	10.4233	8.68075	10.5892	9.47325	9.0235	8.61375	9.65275	
658.1004429_MZ	C41H66O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C41H66O5	1-Palmitoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(16:1/22:6); DAG(16:1n7/22:6n3); DAG(16:1w7/22:6w3); DAG(38:7); DG(16:1/22:6); DG(16:1n7/22:6n3); DG(16:1w7/22:6w3); DG(38:7); Diacylglycerol; Diacylglycerol(16:1/22:6); Diacylglycerol(16:1n7/22:6n3); Diacylglycerol(16:1w7/22:6w3); Diacylglycerol(38:7); Diglyceride          		None	None	None	5.576	4.8315	5.957	4.63033	4.368	6.2545	5.707	3.41075	4.6565	4.53	5.2465	2.488	3.97867	6.585	4.7035	
659.2138198_MZ	C41H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C41H68O5	1-Palmitoyl-2-docosahexaenoyl-sn-glycerol; DAG(16:0/22:6); DAG(16:0/22:6n3); DAG(16:0/22:6w3); DAG(38:6); DG(16:0/22:6); DG(16:0/22:6n3); DG(16:0/22:6w3); DG(38:6); Diacylglycerol; Diacylglycerol(16:0/22:6); Diacylglycerol(16:0/22:6n3); Diacylglycerol(16:0/22:6w3); Diacylglycerol(38:6); Diglyceride          		None	None	None	3.48	7.61	4.63	6.504	5.22833	5.229	4.7095	5.7395	5.77	8.291	3.881	5.681	4.6415	5.4785	3.585	4.666	6.485	
659.2971632_MZ	C41H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C41H68O5	1-Palmitoyl-2-docosahexaenoyl-sn-glycerol; DAG(16:0/22:6); DAG(16:0/22:6n3); DAG(16:0/22:6w3); DAG(38:6); DG(16:0/22:6); DG(16:0/22:6n3); DG(16:0/22:6w3); DG(38:6); Diacylglycerol; Diacylglycerol(16:0/22:6); Diacylglycerol(16:0/22:6n3); Diacylglycerol(16:0/22:6w3); Diacylglycerol(38:6); Diglyceride          		None	None	None	6.40525	6.66125	5.26025	5.6155	7.78475	5.05	7.0905	6.6355	6.12675	5.784	7.05225	7.637	6.6955	8.158	7.3505	5.53025	7.179	7.40125	
659.3223509_MZ	C41H68O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C41H68O5	1-Palmitoyl-2-docosahexaenoyl-sn-glycerol; DAG(16:0/22:6); DAG(16:0/22:6n3); DAG(16:0/22:6w3); DAG(38:6); DG(16:0/22:6); DG(16:0/22:6n3); DG(16:0/22:6w3); DG(38:6); Diacylglycerol; Diacylglycerol(16:0/22:6); Diacylglycerol(16:0/22:6n3); Diacylglycerol(16:0/22:6w3); Diacylglycerol(38:6); Diglyceride          		None	None	None	5.78725	5.60633	4.79075	5.56433	6.95225	3.97	7.0875	5.80125	6.0415	5.616	6.516	7.44425	5.37375	7.85825	6.8465	6.412	6.127	6.4875	
660.7291114_MZ	C37H75O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers.	2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0)		None	None	None	5.8625	5.8275	5.055	3.7995	6.59233	3.717	6.99133	5.12533	5.85325	7.024	6.45567	4.853	5.1175	5.63733	6.66	5.016	8.7325	7.43233	
661.2268820_MZ	C37H75O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers.	2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0)		None	None	None	4.3735	4.5455	3.96	3.611	5.72467	5.752	4.8	5.08167	5.941	5.32233	4.465	6.058	4.95167	7.4635	4.734	7.663	5.31975	
661.3066001_MZ	C37H75O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers.	2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0)		None	None	None	9.2045	6.727	4.323	3.623	6.611	7.8175	5.034	2.6585	4.945	6.747	
662.3620998_MZ	C37H75O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers.	2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0)		None	None	None	2.228	4.243	0.978	6.1725	4.8035	3.966	2.80933	6.50533	4.601	4.57	3.8255	5.66933	6.574	3.29333	3.18133	4.302	4.91275	
662.3699043_MZ	C37H75O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers.	2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0)		None	None	None	0.953667	3.275	2.7905	1.5565	4.3435	4.022	0.913	2.74133	1.7755	4.549	2.80467	2.107	6.03125	4.06167	1.66633	2.246	2.802	
662.7171376_MZ	C37H75O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers.	2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0)		None	None	None	5.3835	3.9945	3.873	6.647	2.291	4.8	5.1495	3.834	4.4285	6.085	4.676	3.984	4.018	6.067	5.8765	
662.7425861_MZ	C37H75O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers.	2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0)		None	None	None	7.475	6.767	6.73733	6.97675	9.327	8.043	7.768	6.507	8.728	9.3745	8.777	7.55133	9.02325	8.39033	7.65	7.19533	11.2005	8.822	
663.2263341_MZ	C37H75O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers.	2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0)		None	None	None	5.118	4.8405	2.578	5.24733	3.93067	3.131	3.61	3.784	4.531	3.86275	3.83	3.31733	4.337	5.254	0.591	2.01	5.9395	
663.2403163_MZ	C37H75O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers.	2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0)		None	None	None	6.59025	7.76	8.092	6.82667	8.31275	6.832	7.094	5.7025	7.82675	8.5335	7.725	6.936	8.24375	7.642	6.19433	7.51367	10.2495	7.55375	
663.2523540_MZ	C37H75O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers.	2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0)		None	None	None	2.9285	4.963	5.9885	6.123	4.0685	2.5065	4.945	1.705	3.163	4.627	4.86567	3.058	4.47533	4.71133	4.6855	6.015	3.0655	
663.3214925_MZ	C37H75O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers.	2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0)		None	None	None	8.048	3.269	0.48	0.577	2.1545	5.772	2.213	0.021	3.731	3.873	4.103	
663.7226825_MZ	C24H42O21_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycogen or Maltotetraose or Stachyose	Animal starch; Glycogen; Liver starch; Lyoglycogen; Phytoglycogen               		None	None	None	4.566	2.323	3.7505	4.925	4.033	4.22	2.32	2.6395	4.605	4.7905	4.4205	
664.1161234_MZ	C24H42O21_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycogen or Maltotetraose or Stachyose	Animal starch; Glycogen; Liver starch; Lyoglycogen; Phytoglycogen               		None	None	None	5.871	5.5215	6.7965	5.379	5.749	7.0575	6.0575	3.94975	5.5665	5.467	6.055	3.397	4.707	7.2015	4.816	
664.3037580_MZ	C24H42O21_circa	Un	1.0	None	None	None	None	Provisional assignment. Glycogen or Maltotetraose or Stachyose	Animal starch; Glycogen; Liver starch; Lyoglycogen; Phytoglycogen               		None	None	None	7.1685	6.916	7.2225	6.75425	5.90325	7.827	6.56125	7.0215	6.19275	5.714	6.1245	7.24275	6.087	6.07175	7.0575	7.66925	6.58475	6.437	
665.2838786_MZ	C24H42O21	Un	1.0	None	None	None	None	Putative assignment. Glycogen or Maltotetraose or Stachyose	Animal starch; Glycogen; Liver starch; Lyoglycogen; Phytoglycogen               		None	None	None	3.96	6.0895	4.5765	6.26	3.8455	3.604	5.818	5.995	5.357	4.6615	6.0115	3.807	3.736	4.0625	4.293	6.1525	
665.3003996_MZ	C24H42O21	Un	1.0	None	None	None	None	Putative assignment. Glycogen or Maltotetraose or Stachyose	Animal starch; Glycogen; Liver starch; Lyoglycogen; Phytoglycogen               		None	None	None	8.4575	4.6975	4.996	2.125	1.384	2.74767	2.7205	4.9595	3.841	3.9965	5.954	
665.3198598_MZ	C24H42O21	Un	1.0	None	None	None	None	Putative assignment. Glycogen or Maltotetraose or Stachyose	Animal starch; Glycogen; Liver starch; Lyoglycogen; Phytoglycogen               		None	None	None	4.161	5.1875	5.66267	4.43067	4.82467	5.45033	5.105	5.098	5.593	4.744	4.087	4.745	4.52533	4.248	2.994	4.083	4.634	
666.2820447_MZ	C42H82O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride (15:0/24:0/0:0) or Diglyceride (24:0/15:0/0:0)	1-Pentadecanoyl-2-lignoceroyl-sn-glycerol; DAG(15:0/24:0); DAG(39:0); DG(15:0/24:0); DG(39:0); Diacylglycerol; Diacylglycerol(15:0/24:0); Diacylglycerol(39:0); Diglyceride             		None	None	None	2.427	2.735	3.7135	3.907	6.203	8.194	6.458	1.641	5.069	7.446	4.844	3.8135	
666.3061254_MZ	C42H82O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride (15:0/24:0/0:0) or Diglyceride (24:0/15:0/0:0)	1-Pentadecanoyl-2-lignoceroyl-sn-glycerol; DAG(15:0/24:0); DAG(39:0); DG(15:0/24:0); DG(39:0); Diacylglycerol; Diacylglycerol(15:0/24:0); Diacylglycerol(39:0); Diglyceride             		None	None	None	5.03075	6.78667	5.382	5.6845	6.61425	3.838	7.3765	6.67475	7.97375	6.09133	6.94725	8.17525	6.53425	8.553	7.0405	6.93825	6.87075	7.6275	
667.2681900_MZ	C42H83NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Lignoceroylsphingosine or Ceramide (d18:1/24:0) or Ceramide (d18:0/24:1(15Z))	C24-Ceramide; D-Erythro-1; 3-Dihydroxy-2-tetracosanoylamido-trans-4-octadecene; Lobophytamide L5; N-Lignoceroylsphingosine; N-Tetracosanoyl C18-sphingosine               		None	None	None	1.407	2.408	2.1745	2.972	2.073	1.805	3.332	2.996	6.715	3.596	1.922	3.487	
667.2906164_MZ	C42H83NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Lignoceroylsphingosine or Ceramide (d18:1/24:0) or Ceramide (d18:0/24:1(15Z))	C24-Ceramide; D-Erythro-1; 3-Dihydroxy-2-tetracosanoylamido-trans-4-octadecene; Lobophytamide L5; N-Lignoceroylsphingosine; N-Tetracosanoyl C18-sphingosine               		None	None	None	5.4765	4.85233	5.7835	5.1315	3.04233	3.365	4.179	4.71775	3.01533	5.6415	5.03133	2.623	5.0325	4.93033	4.8525	4.094	4.3475	4.6265	
667.2950285_MZ	C42H83NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Lignoceroylsphingosine or Ceramide (d18:1/24:0) or Ceramide (d18:0/24:1(15Z))	C24-Ceramide; D-Erythro-1; 3-Dihydroxy-2-tetracosanoylamido-trans-4-octadecene; Lobophytamide L5; N-Lignoceroylsphingosine; N-Tetracosanoyl C18-sphingosine               		None	None	None	6.0135	6.981	6.7685	6.42267	5.70233	7.106	6.9655	4.38775	5.56933	7.157	7.2645	6.5035	7.589	5.861	2.832	6.1975	5.806	7.3585	
667.2965499_MZ	C42H83NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Lignoceroylsphingosine or Ceramide (d18:1/24:0) or Ceramide (d18:0/24:1(15Z))	C24-Ceramide; D-Erythro-1; 3-Dihydroxy-2-tetracosanoylamido-trans-4-octadecene; Lobophytamide L5; N-Lignoceroylsphingosine; N-Tetracosanoyl C18-sphingosine               		None	None	None	1.479	5.9655	4.8455	3.683	3.43933	3.536	4.4725	5.19	4.908	2.448	5.4415	4.03933	3.803	3.499	3.49	3.308	
667.3938896_MZ	C42H83NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Lignoceroylsphingosine or Ceramide (d18:1/24:0) or Ceramide (d18:0/24:1(15Z))	C24-Ceramide; D-Erythro-1; 3-Dihydroxy-2-tetracosanoylamido-trans-4-octadecene; Lobophytamide L5; N-Lignoceroylsphingosine; N-Tetracosanoyl C18-sphingosine               		None	None	None	7.2645	7.798	4.0795	5.59733	3.553	4.206	5.094	6.546	6.5365	4.25	6.4305	3.341	3.18667	6.792	5.894	
668.2427794_MZ	C42H83NO3_circa	Un	1.0	None	None	None	None	Provisional assignment. N-Lignoceroylsphingosine or Ceramide (d18:1/24:0) or Ceramide (d18:0/24:1(15Z))	C24-Ceramide; D-Erythro-1; 3-Dihydroxy-2-tetracosanoylamido-trans-4-octadecene; Lobophytamide L5; N-Lignoceroylsphingosine; N-Tetracosanoyl C18-sphingosine               		None	None	None	2.518	3.2405	4.923	4.3055	5.322	4.642	4.2005	4.4085	3.6265	5.1355	3.063	4.2445	5.4465	4.8095	2.568	5.2	
669.2547807_MZ	C41H78O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C41H78O5	1-Myristoyl-2-nervonoyl-sn-glycerol; DAG(14:0/24:1); DAG(14:0/24:1n9); DAG(14:0/24:1w9); DAG(38:1); DG(14:0/24:1); DG(14:0/24:1n9); DG(14:0/24:1w9); DG(38:1); Diacylglycerol; Diacylglycerol(14:0/24:1); Diacylglycerol(14:0/24:1n9); Diacylglycerol(14:0/24:1w9); Diacylglycerol(38:1); Diglyceride          		None	None	None	4.186	4.756	4.9195	3.3275	4.72467	5.53725	4.67525	5.582	4.8305	4.3505	4.1515	5.1895	5.46675	3.036	5.40525	4.635	3.783	
670.2520611_MZ	C41H78O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C41H78O5	1-Myristoyl-2-nervonoyl-sn-glycerol; DAG(14:0/24:1); DAG(14:0/24:1n9); DAG(14:0/24:1w9); DAG(38:1); DG(14:0/24:1); DG(14:0/24:1n9); DG(14:0/24:1w9); DG(38:1); Diacylglycerol; Diacylglycerol(14:0/24:1); Diacylglycerol(14:0/24:1n9); Diacylglycerol(14:0/24:1w9); Diacylglycerol(38:1); Diglyceride          		None	None	None	3.3265	3.935	3.302	4.16	4.8895	4.54433	4.06067	5.178	4.8885	5.48	4.753	4.204	1.792	
670.3211499_MZ	C41H78O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C41H78O5	1-Myristoyl-2-nervonoyl-sn-glycerol; DAG(14:0/24:1); DAG(14:0/24:1n9); DAG(14:0/24:1w9); DAG(38:1); DG(14:0/24:1); DG(14:0/24:1n9); DG(14:0/24:1w9); DG(38:1); Diacylglycerol; Diacylglycerol(14:0/24:1); Diacylglycerol(14:0/24:1n9); Diacylglycerol(14:0/24:1w9); Diacylglycerol(38:1); Diglyceride          		None	None	None	5.587	5.3865	5.26875	5.4875	4.5745	6.525	4.70725	5.37375	4.677	4.4065	4.893	5.917	4.07925	4.4825	5.6215	6.1335	4.95025	4.5805	
671.2760805_MZ	C45H80O2_circa	Un	1.0	None	None	None	None	Provisional assignment. CE(18:0) is a cholesterol fatty acid ester or simply a cholesterol ester (CE). Cholesterol esters are cholesterol molecules with long-chain fatty acids linked to the hydroxyl group. They are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesterol esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesterol esters tend to contain relatively high proportions of C18 fatty acids. Cholesterol esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesterol esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesterol esters in high-density lipoproteins (HDL) are synthesized largely by transfer of fatty acids to cholesterol from position sn-2 (or C-2) of phosphatidylcholine catalyzed by the enzyme lecithin cholesterol acyl transferase (LCAT). The enzyme also promotes the transfer of cholesterol from cells to HDL. As cholesterol esters accumulate in the lipoprotein core, cholesterol is removed from its surface thus promoting the flow of cholesterol from cell membranes into HDL. This in turn leads to morphological changes in HDL, which grow and become spherical. Subsequently, cholesterol esters are transferred to the other lipoprotein fractions LDL and VLDL, a reaction catalyzed by cholesteryl ester transfer protein. Another enzyme, acyl-CoA:cholesterol acyltransferase (ACAT) synthesizes cholesterol esters from CoA esters of fatty acids and cholesterol. Cholesterol ester hydrolases liberate cholesterol and free fatty acids when required for membrane and lipoprotein formation, and they also provide cholesterol for hormone synthesis in adrenal cells.	1-Stearoyl-cholesterol; 18:0 Cholesterol ester; CE(18:0); CE(18:0/0:0); Cholesterol 1-octadecanoate; Cholesterol 1-octadecanoic acid; Cholesterol 1-stearoate; Cholesterol 1-stearoic acid; Cholesterol Ester(18:0); Cholesterol Ester(18:0/0:0); Cholesteryl 1-octadecanoate; Cholesteryl 1-octadecanoic acid; Cholesteryl 1-stearoate; Cholesteryl 1-stearoic acid 		None	None	None	4.071	11.4365	8.9205	8.3905	6.45725	1.3835	6.615	4.741	4.959	6.93175	9.398	5.6475	8.81675	7.53133	5.076	
671.2764768_MZ	C45H80O2_circa	Un	1.0	None	None	None	None	Provisional assignment. CE(18:0) is a cholesterol fatty acid ester or simply a cholesterol ester (CE). Cholesterol esters are cholesterol molecules with long-chain fatty acids linked to the hydroxyl group. They are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesterol esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesterol esters tend to contain relatively high proportions of C18 fatty acids. Cholesterol esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesterol esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesterol esters in high-density lipoproteins (HDL) are synthesized largely by transfer of fatty acids to cholesterol from position sn-2 (or C-2) of phosphatidylcholine catalyzed by the enzyme lecithin cholesterol acyl transferase (LCAT). The enzyme also promotes the transfer of cholesterol from cells to HDL. As cholesterol esters accumulate in the lipoprotein core, cholesterol is removed from its surface thus promoting the flow of cholesterol from cell membranes into HDL. This in turn leads to morphological changes in HDL, which grow and become spherical. Subsequently, cholesterol esters are transferred to the other lipoprotein fractions LDL and VLDL, a reaction catalyzed by cholesteryl ester transfer protein. Another enzyme, acyl-CoA:cholesterol acyltransferase (ACAT) synthesizes cholesterol esters from CoA esters of fatty acids and cholesterol. Cholesterol ester hydrolases liberate cholesterol and free fatty acids when required for membrane and lipoprotein formation, and they also provide cholesterol for hormone synthesis in adrenal cells.	1-Stearoyl-cholesterol; 18:0 Cholesterol ester; CE(18:0); CE(18:0/0:0); Cholesterol 1-octadecanoate; Cholesterol 1-octadecanoic acid; Cholesterol 1-stearoate; Cholesterol 1-stearoic acid; Cholesterol Ester(18:0); Cholesterol Ester(18:0/0:0); Cholesteryl 1-octadecanoate; Cholesteryl 1-octadecanoic acid; Cholesteryl 1-stearoate; Cholesteryl 1-stearoic acid 		None	None	None	6.222	6.212	3.559	7.37	2.588	2.274	4.76	6.78	4.492	2.861	5.297	4.8475	
671.2873827_MZ	C45H80O2_circa	Un	1.0	None	None	None	None	Provisional assignment. CE(18:0) is a cholesterol fatty acid ester or simply a cholesterol ester (CE). Cholesterol esters are cholesterol molecules with long-chain fatty acids linked to the hydroxyl group. They are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesterol esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesterol esters tend to contain relatively high proportions of C18 fatty acids. Cholesterol esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesterol esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesterol esters in high-density lipoproteins (HDL) are synthesized largely by transfer of fatty acids to cholesterol from position sn-2 (or C-2) of phosphatidylcholine catalyzed by the enzyme lecithin cholesterol acyl transferase (LCAT). The enzyme also promotes the transfer of cholesterol from cells to HDL. As cholesterol esters accumulate in the lipoprotein core, cholesterol is removed from its surface thus promoting the flow of cholesterol from cell membranes into HDL. This in turn leads to morphological changes in HDL, which grow and become spherical. Subsequently, cholesterol esters are transferred to the other lipoprotein fractions LDL and VLDL, a reaction catalyzed by cholesteryl ester transfer protein. Another enzyme, acyl-CoA:cholesterol acyltransferase (ACAT) synthesizes cholesterol esters from CoA esters of fatty acids and cholesterol. Cholesterol ester hydrolases liberate cholesterol and free fatty acids when required for membrane and lipoprotein formation, and they also provide cholesterol for hormone synthesis in adrenal cells.	1-Stearoyl-cholesterol; 18:0 Cholesterol ester; CE(18:0); CE(18:0/0:0); Cholesterol 1-octadecanoate; Cholesterol 1-octadecanoic acid; Cholesterol 1-stearoate; Cholesterol 1-stearoic acid; Cholesterol Ester(18:0); Cholesterol Ester(18:0/0:0); Cholesteryl 1-octadecanoate; Cholesteryl 1-octadecanoic acid; Cholesteryl 1-stearoate; Cholesteryl 1-stearoic acid 		None	None	None	5.80625	5.85825	5.282	5.8305	7.01775	4.449	6.92925	5.46475	6.79925	5.9575	5.93375	7.36575	6.55975	7.41325	5.30175	5.56375	6.04067	6.17275	
671.4252736_MZ	C45H80O2	Un	1.0	None	None	None	None	Putative assignment. CE(18:0) is a cholesterol fatty acid ester or simply a cholesterol ester (CE). Cholesterol esters are cholesterol molecules with long-chain fatty acids linked to the hydroxyl group. They are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesterol esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesterol esters tend to contain relatively high proportions of C18 fatty acids. Cholesterol esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesterol esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesterol esters in high-density lipoproteins (HDL) are synthesized largely by transfer of fatty acids to cholesterol from position sn-2 (or C-2) of phosphatidylcholine catalyzed by the enzyme lecithin cholesterol acyl transferase (LCAT). The enzyme also promotes the transfer of cholesterol from cells to HDL. As cholesterol esters accumulate in the lipoprotein core, cholesterol is removed from its surface thus promoting the flow of cholesterol from cell membranes into HDL. This in turn leads to morphological changes in HDL, which grow and become spherical. Subsequently, cholesterol esters are transferred to the other lipoprotein fractions LDL and VLDL, a reaction catalyzed by cholesteryl ester transfer protein. Another enzyme, acyl-CoA:cholesterol acyltransferase (ACAT) synthesizes cholesterol esters from CoA esters of fatty acids and cholesterol. Cholesterol ester hydrolases liberate cholesterol and free fatty acids when required for membrane and lipoprotein formation, and they also provide cholesterol for hormone synthesis in adrenal cells.	1-Stearoyl-cholesterol; 18:0 Cholesterol ester; CE(18:0); CE(18:0/0:0); Cholesterol 1-octadecanoate; Cholesterol 1-octadecanoic acid; Cholesterol 1-stearoate; Cholesterol 1-stearoic acid; Cholesterol Ester(18:0); Cholesterol Ester(18:0/0:0); Cholesteryl 1-octadecanoate; Cholesteryl 1-octadecanoic acid; Cholesteryl 1-stearoate; Cholesteryl 1-stearoic acid 		None	None	None	5.863	6.78	4.5505	5.221	3.52567	4.359	4.968	4.827	4.8235	5.761	4.177	6.5135	3.622	3.70167	2.887	6.4185	3.9575	4.715	
671.4720622_MZ	C45H80O2	Un	1.0	None	None	None	None	Putative assignment. CE(18:0) is a cholesterol fatty acid ester or simply a cholesterol ester (CE). Cholesterol esters are cholesterol molecules with long-chain fatty acids linked to the hydroxyl group. They are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesterol esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesterol esters tend to contain relatively high proportions of C18 fatty acids. Cholesterol esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesterol esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesterol esters in high-density lipoproteins (HDL) are synthesized largely by transfer of fatty acids to cholesterol from position sn-2 (or C-2) of phosphatidylcholine catalyzed by the enzyme lecithin cholesterol acyl transferase (LCAT). The enzyme also promotes the transfer of cholesterol from cells to HDL. As cholesterol esters accumulate in the lipoprotein core, cholesterol is removed from its surface thus promoting the flow of cholesterol from cell membranes into HDL. This in turn leads to morphological changes in HDL, which grow and become spherical. Subsequently, cholesterol esters are transferred to the other lipoprotein fractions LDL and VLDL, a reaction catalyzed by cholesteryl ester transfer protein. Another enzyme, acyl-CoA:cholesterol acyltransferase (ACAT) synthesizes cholesterol esters from CoA esters of fatty acids and cholesterol. Cholesterol ester hydrolases liberate cholesterol and free fatty acids when required for membrane and lipoprotein formation, and they also provide cholesterol for hormone synthesis in adrenal cells.	1-Stearoyl-cholesterol; 18:0 Cholesterol ester; CE(18:0); CE(18:0/0:0); Cholesterol 1-octadecanoate; Cholesterol 1-octadecanoic acid; Cholesterol 1-stearoate; Cholesterol 1-stearoic acid; Cholesterol Ester(18:0); Cholesterol Ester(18:0/0:0); Cholesteryl 1-octadecanoate; Cholesteryl 1-octadecanoic acid; Cholesteryl 1-stearoate; Cholesteryl 1-stearoic acid 		None	None	None	4.657	0.074	2.9015	3.218	4.759	8.232	3.39267	0.318	2.24475	7.7945	1.65425	3.49533	0.163	0.99875	1.05567	2.874	1.096	1.37325	
673.3015062_MZ	C37H71O8P	Un	1.0	None	None	None	None	Putative assignment. Phosphatidic Acid with formula C37H71O8P	1-Hexadecanoyl-2-(11Z-octadecenoyl)-sn-phosphatidic acid; 1-Palmitoyl-2-vaccenoyl-sn-glycero-3-phosphate; PA(16:0/18:1); PA(16:0/18:1n7); PA(16:0/18:1w7); PA(34:1); Phosphatidic acid(16:0/18:1); Phosphatidic acid(16:0/18:1n7); Phosphatidic acid(16:0/18:1w7); Phosphatidic acid(34:1)		None	None	None	7.01225	7.18825	5.00867	6.64333	8.20075	5.892	7.051	5.8295	6.99775	6.70675	6.63325	8.1435	7.06175	8.03325	7.02175	6.639	7.519	6.95575	
673.3026922_MZ	C37H71O8P	Un	1.0	None	None	None	None	Putative assignment. Phosphatidic Acid with formula C37H71O8P	1-Hexadecanoyl-2-(11Z-octadecenoyl)-sn-phosphatidic acid; 1-Palmitoyl-2-vaccenoyl-sn-glycero-3-phosphate; PA(16:0/18:1); PA(16:0/18:1n7); PA(16:0/18:1w7); PA(34:1); Phosphatidic acid(16:0/18:1); Phosphatidic acid(16:0/18:1n7); Phosphatidic acid(16:0/18:1w7); Phosphatidic acid(34:1)		None	None	None	6.90725	7.75175	5.89075	6.7535	8.4265	5.543	7.66925	6.8835	7.6715	7.57975	7.255	8.28925	7.537	9.051	7.85325	6.5765	7.15867	7.95475	
673.4218899_MZ	C37H71O8P	Un	1.0	None	None	None	None	Phosphatidic Acid with formula C37H71O8P	1-Hexadecanoyl-2-(11Z-octadecenoyl)-sn-phosphatidic acid; 1-Palmitoyl-2-vaccenoyl-sn-glycero-3-phosphate; PA(16:0/18:1); PA(16:0/18:1n7); PA(16:0/18:1w7); PA(34:1); Phosphatidic acid(16:0/18:1); Phosphatidic acid(16:0/18:1n7); Phosphatidic acid(16:0/18:1w7); Phosphatidic acid(34:1)		None	None	None	5.142	5.978	4.4	4.26467	5.017	3.998	2.738	3.314	4.1715	3.055	5.328	2.1335	2.7185	5.4565	4.5	
673.7330959_MZ	C47H78O2	Un	1.0	None	None	None	None	Putative assignment. Cholesterol Ester with formula C47H78O2	1-Meadoyl-cholesterol; 20:3(5Z; 8Z; 11Z) Cholesterol ester; CE(20:3); CE(20:3/0:0); CE(20:3n9/0:0); CE(20:3w9/0:0); Cholesterol 1-(5Z; 8Z; 11Z-eicosatrienoate; Cholesterol 1-(5Z; 8Z; 11Z-eicosatrienoate); Cholesterol 1-(5Z; 8Z; 11Z-eicosatrienoic acid; Cholesterol 1-(5Z; 8Z; 11Z-eicosatrienoic acid); Cholesterol 1-meadoate; Cholesterol 1-meadoic acid; Cholesterol Ester(20:3); Cholesterol Ester(20:3/0:0); Cholesterol Ester(20:3n9/0:0); Cholesterol Ester(20:3w9/0:0); Cholesteryl 1-(5Z; 8Z; 11Z-eicosatrienoate; Cholesteryl 1-(5Z; 8Z; 11Z-eicosatrienoate); Cholesteryl 1-(5Z; 8Z; 11Z-eicosatrienoic acid; Cholesteryl 1-(5Z; 8Z; 11Z-eicosatrienoic acid); Cholesteryl 1-meadoate; Cholesteryl 1-meadoic acid 		None	None	None	7.6225	5.435	5.493	4.262	6.078	6.85033	4.843	5.998	7.209	4.98425	4.8265	6.395	5.042	6.5175	6.948	8.756	6.03325	
674.2344543_MZ	C34H62NO10P	Un	1.0	None	None	None	None	Putative assignment. PS(14:1(9Z)/14:1(9Z)) is a phosphatidylserine (PS or GPSer). It is a glycerophospholipid in which a phosphorylserine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoserines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PS(14:1(9Z)/14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position and one chain of myristoleic acid at the C-2 position. The myristoleic acid moiety is derived from milk fats, while the myristoleic acid moiety is derived from milk fats. Phosphatidylserine or 1,2-diacyl-sn-glycero-3-phospho-L-serine is distributed widely among animals, plants and microorganisms. It is usually less than 10% of the total phospholipids, the greatest concentration being in myelin from brain tissue. However, it may comprise 10 to 20 mol% of the total phospholipid in the plasma membrane and endoplasmic reticulum of the cell. Phosphatidylserine is an acidic (anionic) phospholipid with three ionizable groups, i.e. the phosphate moiety, the amino group and the carboxyl function. As with other acidic lipids, it exists in nature in salt form, but it has a high propensity to chelate to calcium via the charged oxygen atoms of both the carboxyl and phosphate moieties, modifying the conformation of the polar head group. This interaction may be of considerable relevance to the biological function of phosphatidylserine, especially during bone formation for example. As phosphatidylserine is located entirely on the inner monolayer surface of the plasma membrane (and of other cellular membranes) and it is the most abundant anionic phospholipids. Therefore phosphatidylseriine may make the largest contribution to interfacial effects in membranes involving non-specific electrostatic interactions. This normal distribution is disturbed during platelet activation and cellular apoptosis. In human plasma, 1-stearoyl-2-oleoyl and 1-stearoyl-2-arachidonoyl species predominate, but in brain (especially grey matter), retina and many other tissues 1-stearoyl-2-docosahexaenoyl species are very abundant. Indeed, the ratio of n-3 to n-6 fatty acids in brain phosphatidylserine is very much higher than in most other lipids. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Phosphatidylserines typically carry a net charge of -1 at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PS biosynthesis involves an exchange reaction of serine for ethanolamine in PE.	1; 2-Dimyristoleoyl-rac-glycero-3-phosphoserine; Phosphatidylserine(14:1/14:1); Phosphatidylserine(14:1n5/14:1n5); Phosphatidylserine(14:1w5/14:1w5); Phosphatidylserine(28:2); PS(14:1/14:1); PS(14:1n5/14:1n5); PS(14:1w5/14:1w5); PS(28:2); PSer(14:1/14:1); PSer(14:1n5/14:1n5); PSer(14:1w5/14:1w5); PSer(28:2)           		None	None	None	4.66633	4.402	4.2765	4.264	5.90433	5.17025	4.48633	5.97133	5.66875	5.10733	3.7695	6.362	4.85433	5.767	4.913	7.747	5.96167	
675.0817426_MZ	C37H69O7P_circa	Un	1.0	None	None	None	None	Provisional assignment. 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate is an intermediate of ether lipid metabolism. Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate is irreversibly produced from 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl))-sn-glycero-3-phosphoethanolamine via the enzyme phospholipase D (EC: 3.1.4.4). Plasmalogens are glycerol ether phospholipids. They are of two types, alkyl ether (-O-CH2-) and alkenyl ether (-O-CH=CH-). Dihydroxyacetone phosphate (DHAP) serves as the glycerol precursor for the synthesis of plasmalogens. Three major classes of plasmalogens have been identified: choline, ethanolamine and serine derivatives. Ethanolamine plasmalogen is prevalent in myelin. Choline plasmalogen is abundant in cardiac tissue. Usually, the highest proportion of the plasmalogen form is in the ethanolamine class with rather less in choline, and commonly little or none in other phospholipids such as phosphatidylinositol. In choline plasmalogens of most tissues, a higher proportion is often of the O-alkyl rather than the O-alkenyl form, but the reverse tends to be true in heart lipids. In animal tissues, the alkyl and alkenyl moieties in both non-polar and phospholipids tend to be rather simple in composition with 16:0, 18:0 and 18:1 (double bond in position 9) predominating. Ether analogues of triacylglycerols, i.e. 1-alkyldiacyl-sn-glycerols, are present at trace levels only if at all in most animal tissues, but they can be major components of some marine lipids.	2-(9Z; 12Z-Octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate                 		None	None	None	5.8885	6.7625	8.0175	7.71833	8.074	5.727	7.203	5.61025	7.504	4.0755	7.5735	4.5825	5.601	6.824	2.374	5.3025	
675.3039090_MZ	C37H69O7P	Un	1.0	None	None	None	None	Putative assignment. 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate is an intermediate of ether lipid metabolism. Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate is irreversibly produced from 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl))-sn-glycero-3-phosphoethanolamine via the enzyme phospholipase D (EC: 3.1.4.4). Plasmalogens are glycerol ether phospholipids. They are of two types, alkyl ether (-O-CH2-) and alkenyl ether (-O-CH=CH-). Dihydroxyacetone phosphate (DHAP) serves as the glycerol precursor for the synthesis of plasmalogens. Three major classes of plasmalogens have been identified: choline, ethanolamine and serine derivatives. Ethanolamine plasmalogen is prevalent in myelin. Choline plasmalogen is abundant in cardiac tissue. Usually, the highest proportion of the plasmalogen form is in the ethanolamine class with rather less in choline, and commonly little or none in other phospholipids such as phosphatidylinositol. In choline plasmalogens of most tissues, a higher proportion is often of the O-alkyl rather than the O-alkenyl form, but the reverse tends to be true in heart lipids. In animal tissues, the alkyl and alkenyl moieties in both non-polar and phospholipids tend to be rather simple in composition with 16:0, 18:0 and 18:1 (double bond in position 9) predominating. Ether analogues of triacylglycerols, i.e. 1-alkyldiacyl-sn-glycerols, are present at trace levels only if at all in most animal tissues, but they can be major components of some marine lipids.	2-(9Z; 12Z-Octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate                 		None	None	None	2.909	5.992	3.774	6.58467	7.66	3.999	4.016	5.295	4.01667	3.7945	3.58133	3.96967	5.905	3.2875	4.006	2.193	4.9005	
675.3158489_MZ	C37H69O7P	Un	1.0	None	None	None	None	Putative assignment. 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate is an intermediate of ether lipid metabolism. Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate is irreversibly produced from 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl))-sn-glycero-3-phosphoethanolamine via the enzyme phospholipase D (EC: 3.1.4.4). Plasmalogens are glycerol ether phospholipids. They are of two types, alkyl ether (-O-CH2-) and alkenyl ether (-O-CH=CH-). Dihydroxyacetone phosphate (DHAP) serves as the glycerol precursor for the synthesis of plasmalogens. Three major classes of plasmalogens have been identified: choline, ethanolamine and serine derivatives. Ethanolamine plasmalogen is prevalent in myelin. Choline plasmalogen is abundant in cardiac tissue. Usually, the highest proportion of the plasmalogen form is in the ethanolamine class with rather less in choline, and commonly little or none in other phospholipids such as phosphatidylinositol. In choline plasmalogens of most tissues, a higher proportion is often of the O-alkyl rather than the O-alkenyl form, but the reverse tends to be true in heart lipids. In animal tissues, the alkyl and alkenyl moieties in both non-polar and phospholipids tend to be rather simple in composition with 16:0, 18:0 and 18:1 (double bond in position 9) predominating. Ether analogues of triacylglycerols, i.e. 1-alkyldiacyl-sn-glycerols, are present at trace levels only if at all in most animal tissues, but they can be major components of some marine lipids.	2-(9Z; 12Z-Octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate                 		None	None	None	9.024	9.05475	7.51325	8.723	10.4803	5.961	9.19125	8.8025	9.517	8.46675	9.54425	10.5275	8.938	11.1123	9.79475	9.188	9.078	10.0002	
676.8354014_MZ	C42H58O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Fucoxanthin is a carotenoid, with formula C40H60O6. It is found as an accessory pigment in the chloroplasts of brown algae and most other heterokonts, giving them a brown or olive-green color. Fucoxanthin absorbs light primarily in the blue-green to yellow-green part of the visible spectrum, peaking at around 510-525 nm by various estimates and absorbing significantly in the range of 450 to 540 nm. -- Wikipedia.	3'-Acetate-(7CI)-6'; 7'-didehydro-5; 6-epoxy-4'; 5; 5'; 6; 7; 8-hexahydro-3; 3'; 5'-trihydroxy-8-oxo-a-carotene; 3'-Acetate-(7CI)-6'; 7'-didehydro-5; 6-epoxy-4'; 5; 5'; 6; 7; 8-hexahydro-3; 3'; 5'-trihydroxy-8-oxo-alpha-carotene; All-trans-Fucoxanthin; Fucoxanthin		None	None	None	7.001	5.79	2.51	8.765	4.9405	5.649	7.306	3.7785	8.6075	9.114	6.879	4.0635	3.081	
677.3376017_MZ	C42H58O6	Un	1.0	None	None	None	None	Putative assignment. Fucoxanthin is a carotenoid, with formula C40H60O6. It is found as an accessory pigment in the chloroplasts of brown algae and most other heterokonts, giving them a brown or olive-green color. Fucoxanthin absorbs light primarily in the blue-green to yellow-green part of the visible spectrum, peaking at around 510-525 nm by various estimates and absorbing significantly in the range of 450 to 540 nm. -- Wikipedia.	3'-Acetate-(7CI)-6'; 7'-didehydro-5; 6-epoxy-4'; 5; 5'; 6; 7; 8-hexahydro-3; 3'; 5'-trihydroxy-8-oxo-a-carotene; 3'-Acetate-(7CI)-6'; 7'-didehydro-5; 6-epoxy-4'; 5; 5'; 6; 7; 8-hexahydro-3; 3'; 5'-trihydroxy-8-oxo-alpha-carotene; All-trans-Fucoxanthin; Fucoxanthin		None	None	None	5.741	3.6105	3.619	6.3255	1.749	4.337	2.55333	0.336	3.64925	3.437	5.26033	4.403	4.972	6.872	
677.3548876_MZ	C42H58O6	Un	1.0	None	None	None	None	Fucoxanthin is a carotenoid, with formula C40H60O6. It is found as an accessory pigment in the chloroplasts of brown algae and most other heterokonts, giving them a brown or olive-green color. Fucoxanthin absorbs light primarily in the blue-green to yellow-green part of the visible spectrum, peaking at around 510-525 nm by various estimates and absorbing significantly in the range of 450 to 540 nm. -- Wikipedia.	3'-Acetate-(7CI)-6'; 7'-didehydro-5; 6-epoxy-4'; 5; 5'; 6; 7; 8-hexahydro-3; 3'; 5'-trihydroxy-8-oxo-a-carotene; 3'-Acetate-(7CI)-6'; 7'-didehydro-5; 6-epoxy-4'; 5; 5'; 6; 7; 8-hexahydro-3; 3'; 5'-trihydroxy-8-oxo-alpha-carotene; All-trans-Fucoxanthin; Fucoxanthin		None	None	None	3.9965	3.166	7.593	4.896	2.907	5.43	2.875	3.7905	5.816	3.263	
679.3166067_MZ	C43H84O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C43H84O5	1-Palmitoyl-2-lignoceroyl-sn-glycerol; DAG(16:0/24:0); DAG(40:0); DG(16:0/24:0); DG(40:0); Diacylglycerol; Diacylglycerol(16:0/24:0); Diacylglycerol(40:0); Diglyceride             		None	None	None	5.79775	5.097	4.1495	5.48	5.7685	3.853	6.36025	5.01725	6.41025	5.8175	6.25275	5.66675	5.4035	7.4705	6.283	4.62425	5.754	6.219	
679.3328324_MZ	C43H84O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C43H84O5	1-Palmitoyl-2-lignoceroyl-sn-glycerol; DAG(16:0/24:0); DAG(40:0); DG(16:0/24:0); DG(40:0); Diacylglycerol; Diacylglycerol(16:0/24:0); Diacylglycerol(40:0); Diglyceride             		None	None	None	5.35775	2.7705	3.6325	4.3975	5.9935	4.288	6.67	4.54625	5.67933	5.1135	5.26	4.84925	4.343	5.221	5.90525	4.53	4.4085	5.60375	
681.2790952_MZ	C36H72NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylethanolamine with formula C36H72NO7P	1-Pentadecanoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(15:0/16:0); GPEtn(31:0); PE(15:0/16:0); PE(31:0); Phophatidylethanolamine(15:0/16:0); Phophatidylethanolamine(31:0)              		None	None	None	4.313	3.3605	4.228	4.4075	4.7475	3.371	3.166	4.4215	4.223	3.43	3.644	5.475	7.16	3.733	3.878	
681.2845999_MZ	C36H72NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylethanolamine with formula C36H72NO7P	1-Pentadecanoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(15:0/16:0); GPEtn(31:0); PE(15:0/16:0); PE(31:0); Phophatidylethanolamine(15:0/16:0); Phophatidylethanolamine(31:0)              		None	None	None	7.977	6.85275	7.725	7.63	6.11	8.555	6.06075	6.60925	6.357	7.44525	6.56675	7.301	6.547	6.69775	6.6265	8.52625	7.3695	6.409	
681.7163266_MZ	C36H72NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylethanolamine with formula C36H72NO7P	1-Pentadecanoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(15:0/16:0); GPEtn(31:0); PE(15:0/16:0); PE(31:0); Phophatidylethanolamine(15:0/16:0); Phophatidylethanolamine(31:0)              		None	None	None	6.205	6.1245	2.69	5.175	4.419	4.40267	4.5715	4.3295	5.3255	4.6075	4.8995	6.8545	6.107	
682.2142616_MZ	C43H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C43H68O5	1-Linoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:2/22:6); DAG(18:2n6/22:6n3); DAG(18:2w6/22:6w3); DAG(40:8); DG(18:2/22:6); DG(18:2n6/22:6n3); DG(18:2w6/22:6w3); DG(40:8); Diacylglycerol; Diacylglycerol(18:2/22:6); Diacylglycerol(18:2n6/22:6n3); Diacylglycerol(18:2w6/22:6w3); Diacylglycerol(40:8); Diglyceride          		None	None	None	3.934	5.571	5.3325	5.0455	3.84133	4.0095	4.6715	3.667	2.451	4.197	3.46233	4.5845	3.876	6.111	3.97467	
682.3156111_MZ	C43H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C43H68O5	1-Linoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:2/22:6); DAG(18:2n6/22:6n3); DAG(18:2w6/22:6w3); DAG(40:8); DG(18:2/22:6); DG(18:2n6/22:6n3); DG(18:2w6/22:6w3); DG(40:8); Diacylglycerol; Diacylglycerol(18:2/22:6); Diacylglycerol(18:2n6/22:6n3); Diacylglycerol(18:2w6/22:6w3); Diacylglycerol(40:8); Diglyceride          		None	None	None	3.9555	6.762	5.599	2.7955	2.7405	5.3735	3.454	3.933	5.155	6.8165	6.857	
683.2327158_MZ	C43H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C43H68O5	1-Linoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:2/22:6); DAG(18:2n6/22:6n3); DAG(18:2w6/22:6w3); DAG(40:8); DG(18:2/22:6); DG(18:2n6/22:6n3); DG(18:2w6/22:6w3); DG(40:8); Diacylglycerol; Diacylglycerol(18:2/22:6); Diacylglycerol(18:2n6/22:6n3); Diacylglycerol(18:2w6/22:6w3); Diacylglycerol(40:8); Diglyceride          		None	None	None	4.3	4.273	5.5065	4.21933	3.739	4.932	4.85075	4.924	4.313	4.143	4.58925	4.262	5.38867	3.49725	3.432	6.26333	6.03725	2.935	
683.2336710_MZ	C43H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C43H68O5	1-Linoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:2/22:6); DAG(18:2n6/22:6n3); DAG(18:2w6/22:6w3); DAG(40:8); DG(18:2/22:6); DG(18:2n6/22:6n3); DG(18:2w6/22:6w3); DG(40:8); Diacylglycerol; Diacylglycerol(18:2/22:6); Diacylglycerol(18:2n6/22:6n3); Diacylglycerol(18:2w6/22:6w3); Diacylglycerol(40:8); Diglyceride          		None	None	None	4.447	6.546	2.244	6.478	4.694	4.082	4.17867	3.56275	4.163	5.6435	5.05	3.5185	5.7505	3.64633	3.27533	3.853	4.167	5.444	
683.2408211_MZ	C43H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C43H68O5	1-Linoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:2/22:6); DAG(18:2n6/22:6n3); DAG(18:2w6/22:6w3); DAG(40:8); DG(18:2/22:6); DG(18:2n6/22:6n3); DG(18:2w6/22:6w3); DG(40:8); Diacylglycerol; Diacylglycerol(18:2/22:6); Diacylglycerol(18:2n6/22:6n3); Diacylglycerol(18:2w6/22:6w3); Diacylglycerol(40:8); Diglyceride          		None	None	None	3.773	3.038	5.8505	4.385	6.646	2.5215	3.094	4.13167	2.455	4.854	3.766	
685.2565539_MZ	C43H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C43H68O5	1-Linoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:2/22:6); DAG(18:2n6/22:6n3); DAG(18:2w6/22:6w3); DAG(40:8); DG(18:2/22:6); DG(18:2n6/22:6n3); DG(18:2w6/22:6w3); DG(40:8); Diacylglycerol; Diacylglycerol(18:2/22:6); Diacylglycerol(18:2n6/22:6n3); Diacylglycerol(18:2w6/22:6w3); Diacylglycerol(40:8); Diglyceride          		None	None	None	5.62567	5.75925	5.77775	6.429	5.9215	6.344	7.121	6.308	6.4995	6.851	6.66125	6.4315	7.64175	6.25425	5.316	5.4295	7.6395	7.0345	
685.2593548_MZ	C43H68O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C43H68O5	1-Linoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:2/22:6); DAG(18:2n6/22:6n3); DAG(18:2w6/22:6w3); DAG(40:8); DG(18:2/22:6); DG(18:2n6/22:6n3); DG(18:2w6/22:6w3); DG(40:8); Diacylglycerol; Diacylglycerol(18:2/22:6); Diacylglycerol(18:2n6/22:6n3); Diacylglycerol(18:2w6/22:6w3); Diacylglycerol(40:8); Diglyceride          		None	None	None	3.5985	4.753	3.246	5.381	4.877	2.8585	5.132	5.6745	3.477	6.911	4.17467	
687.2702415_MZ	C37H72NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C37H72NO8P	1-Myristoleoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine; GPCho(14:1/15:0); GPCho(14:1n5/15:0); GPCho(14:1w5/15:0); GPCho(29:1); Lecithin; PC(14:1/15:0); PC(14:1n5/15:0); PC(14:1w5/15:0); PC(29:1); Phosphatidylcholine(14:1/15:0); Phosphatidylcholine(14:1n5/15:0); Phosphatidylcholine(14:1w5/15:0); Phosphatidylcholine(29:1) 		None	None	None	4.79025	7.05633	4.067	6.07967	6.87925	5.778	5.316	5.93125	5.807	5.14175	6.694	5.699	6.86825	4.84167	6.4745	5.27	7.639	
687.2705022_MZ	C37H72NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C37H72NO8P	1-Myristoleoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine; GPCho(14:1/15:0); GPCho(14:1n5/15:0); GPCho(14:1w5/15:0); GPCho(29:1); Lecithin; PC(14:1/15:0); PC(14:1n5/15:0); PC(14:1w5/15:0); PC(29:1); Phosphatidylcholine(14:1/15:0); Phosphatidylcholine(14:1n5/15:0); Phosphatidylcholine(14:1w5/15:0); Phosphatidylcholine(29:1) 		None	None	None	4.864	5.79875	3.29	5.2035	3.142	3.5935	4.89333	6.7175	3.3755	5.1715	3.797	7.488	5.27633	6.73567	1.605	7.185	
687.2710218_MZ	C37H72NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C37H72NO8P	1-Myristoleoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine; GPCho(14:1/15:0); GPCho(14:1n5/15:0); GPCho(14:1w5/15:0); GPCho(29:1); Lecithin; PC(14:1/15:0); PC(14:1n5/15:0); PC(14:1w5/15:0); PC(29:1); Phosphatidylcholine(14:1/15:0); Phosphatidylcholine(14:1n5/15:0); Phosphatidylcholine(14:1w5/15:0); Phosphatidylcholine(29:1) 		None	None	None	5.89325	5.834	4.6025	5.34333	5.15067	4.143	5.00275	6.435	5.52233	4.974	6.728	5.6995	8.3285	6.39075	4.6335	4.4195	5.4805	6.2205	
689.2829842_MZ	C37H72NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C37H72NO8P	1-Myristoleoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine; GPCho(14:1/15:0); GPCho(14:1n5/15:0); GPCho(14:1w5/15:0); GPCho(29:1); Lecithin; PC(14:1/15:0); PC(14:1n5/15:0); PC(14:1w5/15:0); PC(29:1); Phosphatidylcholine(14:1/15:0); Phosphatidylcholine(14:1n5/15:0); Phosphatidylcholine(14:1w5/15:0); Phosphatidylcholine(29:1) 		None	None	None	8.212	9.115	6.53	6.10733	7.7385	5.382	7.15425	7.59125	7.9285	7.654	7.31725	7.055	7.97125	8.4495	7.37125	8.75075	6.18025	9.6815	
689.5338903_MZ	C37H74NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C37H74NO8P	1-Myristoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine; GPCho(14:0/15:0); GPCho(29:0); Lecithin; PC(14:0/15:0); PC(29:0); Phosphatidylcholine(14:0/15:0); Phosphatidylcholine(29:0) 		None	None	None	4.398	4.008	2.9325	6.5595	4.58867	3.267	5.923	7.978	1.388	5.44675	3.34	8.5885	5.804	5.322	
690.2164200_MZ	C37H74NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C37H74NO8P	1-Myristoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine; GPCho(14:0/15:0); GPCho(29:0); Lecithin; PC(14:0/15:0); PC(29:0); Phosphatidylcholine(14:0/15:0); Phosphatidylcholine(29:0) 		None	None	None	5.57433	6.72367	5.8835	6.26767	4.76833	6.326	5.90825	6.6105	5.32825	5.737	5.9245	5.0255	6.651	5.35825	4.698	7.02467	6.734	5.5585	
690.2443711_MZ	C37H74NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C37H74NO8P	1-Myristoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine; GPCho(14:0/15:0); GPCho(29:0); Lecithin; PC(14:0/15:0); PC(29:0); Phosphatidylcholine(14:0/15:0); Phosphatidylcholine(29:0) 		None	None	None	4.70625	5.9415	4.1005	4.421	6.22925	5.9475	4.47325	6.68467	5.72325	4.88175	6.9135	5.857	5.926	4.459	5.285	5.2465	5.70725	
690.2684940_MZ	C37H74NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C37H74NO8P	1-Myristoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine; GPCho(14:0/15:0); GPCho(29:0); Lecithin; PC(14:0/15:0); PC(29:0); Phosphatidylcholine(14:0/15:0); Phosphatidylcholine(29:0) 		None	None	None	2.03	0.978	3.329	1.724	4.242	3.219	5.5535	2.3475	6.103	1.895	2.932	
692.2570364_MZ	C37H74NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C37H74NO8P	1-Myristoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine; GPCho(14:0/15:0); GPCho(29:0); Lecithin; PC(14:0/15:0); PC(29:0); Phosphatidylcholine(14:0/15:0); Phosphatidylcholine(29:0) 		None	None	None	4.75875	5.9515	3.2715	5.875	6.96825	6.12025	4.86775	5.64475	5.44767	6.1685	6.761	6.07325	6.8935	5.165	5.05	5.69633	6.0925	
695.2746665_MZ	C20H26N10O13P2	Un	1.0	None	None	None	None	Putative assignment. Diadenosine diphosphate is a member of the diadenosine polyphosphates. Diadenosine diphosphate is typically synthesized from ADP-ribosyl cyclases. Diadenosine polyphosphates are members of a group of dinucleoside polyphosphates that are ubiquitous, naturally occurring molecules. They form a recently identified class of compounds derived from ATP and consist of two adenosine molecules bridged by up to six phosphate groups. These compounds are stored in high concentrations in platelet dense granules and are released when platelets become activated. Some of the compounds promote platelet aggregation, while others are inhibitory. Possible roles as neurotransmitters, extracellular signalling molecules or 'alarmones' secreted by cells in response to physiologically stressful stimuli have been postulated. Recent studies suggest a role for these compounds in atrial and synaptic neurotransmission. Studies using isolated mesenteric arteries indicate an important role of phosphate chain length in determining whether diadenosine polyphosphates produce vasodilatation or vasoconstriction, but in the coronary circulation, diadenosine polyphosphates generally produce vasodilatation via mechanisms thought to involve release of NO or prostacyclin (PGI2). They produce cardiac electrophysiological effects by altering ventricular refractoriness at submicromolar concentrations and reduce heart rate. Mechanisms involving KATP channels have been proposed in addition to the involvement of P1- and P2-purinergic receptors and the specific diadenosine polyphosphate receptor identified on isolated cardiac myocytes. Clinical evidence suggests a role for diadenosine polyphosphates in hypertensive patients and those with the Chediak-Higashi syndrome. (PMID: 10434992).	Diadenosine pyrophosphate; Diadenosine-5'; 5'-pyrophosphate; P(1); P(2)-Di(adenosine 5'-)diphosphate; P(1); P(2)-Diadenosine-5'-pyrophosphate		None	None	None	3.179	7.67	2.257	8.44167	5.5105	2.69233	3.90867	4.268	3.6115	2.9365	4.63	4.08567	3.272	4.492	3.98367	
696.3301945_MZ	C37H38N4O10_circa	Un	1.0	None	None	None	None	Provisional assignment. Pentacarboxylporphyrin I is a bile product that arises from the conversion of Pentacarboxylporphyrinogen I to Pentacarboxylporphyrin I by porphyrinogen carboxy-lyase (EC 4.1.1.37).	21H; 23H-Porphinepentacarboxylate; 21H; 23H-Porphinepentacarboxylic acid; 3-(Carboxymethyl)-8; 13; 17-trimethyl-2; 7; 12; 18-Porphinetetrapropionate; 3-(Carboxymethyl)-8; 13; 17-trimethyl-2; 7; 12; 18-Porphinetetrapropionic acid; Pentacarboxylic acid porphyrin I; Pentacarboxyporphyrin I  		None	None	None	4.172	2.079	5.9555	6.166	5.023	3.7395	4.796	5.862	3.435	4.16	5.4885	6.32633	
697.4710619_MZ	C43H82O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C43H82O5	1-Palmitoyl-2-nervonoyl-sn-glycerol; DAG(16:0/24:1); DAG(16:0/24:1n9); DAG(16:0/24:1w9); DAG(40:1); DG(16:0/24:1); DG(16:0/24:1n9); DG(16:0/24:1w9); DG(40:1); Diacylglycerol; Diacylglycerol(16:0/24:1); Diacylglycerol(16:0/24:1n9); Diacylglycerol(16:0/24:1w9); Diacylglycerol(40:1); Diglyceride          		None	None	None	5.686	4.76025	4.47425	3.9805	3.479	3.858	3.34825	3.63575	4.28525	4.3015	4.29825	5.162	4.2085	3.43475	4.24233	4.942	4.32025	4.7715	
698.3211249_MZ	C29H33N9O12	Un	1.0	None	None	None	None	Putative assignment. Pteroyltriglutamic acid is a crystalline conjugate of folic acid containing three molecules of glutamic acid instead of one and having the general properties of a polypeptide. (http://medical-dictionary.thefreedictionary.com/pteropterin). As a measure of enterocyte function, the deconjugation of Pteroylpolyglutamic acid (pteroyl-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamic acid) to folic acid and subsequent active absorption was measured in 19 patients with progressive systemic sclerosis and compared with 14 controls. The absorption step of folic acid was identical in the two groups, while deconjugation of pteroyl-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamic acid was significantly decreased in the patients with progressive systemic sclerosis. This observation suggests a primary epithelial defect of the small intestine in patients with progressive systemic sclerosis. (PMID 3583071). Glutamyl hydrolase cleaves the poly-g-glutamate chain folate and antifolate poly-g-glutamates. Its cellular location is lysosomal with large amts. of the enzyme constitutively secreted. The highest levels of glutamyl hydrolase mRNA in humans is found in the liver and kidney. (PMID: 10598552).	N-[N-(N-pteroyl-L-gamma-glutamyl)-L-gamma-glutamyl]-Glutamic acid; Folic acid diglutamate; N-[4-[[(2-Amino-1; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-Glutamic acid; N-[N-[N-[4-[[(2-Amino-1; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-.gamma.-glutamyl]-L-.gamma.-glutamyl]- L-Glutamic acid; Pteropterin; Pteroyl-gamma-triglutamic acid; Pteroyl-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamic acid; Pteroyltri-gamma-L-glutamic acid; Pteroyltriglutamic acid             		None	None	None	7.065	9.34625	5.6585	6.99133	7.164	3.824	8.652	6.9415	9.42775	7.1195	9.15425	7.47475	9.33425	8.28725	7.828	6.06575	6.8355	7.307	
699.2140022_MZ	C47H84O2_circa	Un	1.0	None	None	None	None	Provisional assignment. CE(20:0) is a cholesterol fatty acid ester or simply a cholesterol ester (CE). Cholesterol esters are cholesterol molecules with long-chain fatty acids linked to the hydroxyl group. They are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesterol esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesterol esters tend to contain relatively high proportions of C18 fatty acids. Cholesterol esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesterol esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesterol esters in high-density lipoproteins (HDL) are synthesized largely by transfer of fatty acids to cholesterol from position sn-2 (or C-2) of phosphatidylcholine catalyzed by the enzyme lecithin cholesterol acyl transferase (LCAT). The enzyme also promotes the transfer of cholesterol from cells to HDL. As cholesterol esters accumulate in the lipoprotein core, cholesterol is removed from its surface thus promoting the flow of cholesterol from cell membranes into HDL. This in turn leads to morphological changes in HDL, which grow and become spherical. Subsequently, cholesterol esters are transferred to the other lipoprotein fractions LDL and VLDL, a reaction catalyzed by cholesteryl ester transfer protein. Another enzyme, acyl-CoA:cholesterol acyltransferase (ACAT) synthesizes cholesterol esters from CoA esters of fatty acids and cholesterol. Cholesterol ester hydrolases liberate cholesterol and free fatty acids when required for membrane and lipoprotein formation, and they also provide cholesterol for hormone synthesis in adrenal cells.	1-Arachidonyl-cholesterol; 20:0 Cholesterol ester; CE(20:0); CE(20:0/0:0); Cholest-5-en-3b-yl eicosanoate; Cholest-5-en-3b-yl eicosanoic acid; Cholesterol 1-arachidonyl; Cholesterol 1-eicosanoate; Cholesterol 1-eicosanoic acid; Cholesterol arachidate; Cholesterol Ester(20:0); Cholesterol Ester(20:0/0:0); Cholesteryl 1-arachidonyl; Cholesteryl 1-eicosanoate; Cholesteryl 1-eicosanoic acid; Cholesteryl arachidate; Cholesteryl eicosanoate; Cholesteryl eicosanoic acid; Eicosanoate; Eicosanoic acid; Eicosanoic acidcholesteryl ester       		None	None	None	3.753	5.712	2.886	4.6295	4.285	3.148	4.5085	3.8695	4.297	4.094	4.141	5.6555	3.214	4.033	2.935	4.009	3.962	
705.3289048_MZ	C45H86O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C45H86O5	1-Stearoyl-2-nervonoyl-sn-glycerol; DAG(18:0/24:1); DAG(18:0/24:1n9); DAG(18:0/24:1w9); DAG(42:1); DG(18:0/24:1); DG(18:0/24:1n9); DG(18:0/24:1w9); DG(42:1); Diacylglycerol; Diacylglycerol(18:0/24:1); Diacylglycerol(18:0/24:1n9); Diacylglycerol(18:0/24:1w9); Diacylglycerol(42:1); Diglyceride          		None	None	None	3.048	4.63233	2.78	1.7135	1.525	5.571	6.9915	4.563	1.485	
705.3316479_MZ	C45H86O5_circa	Un	1.0	None	None	None	None	Provisional assignment. Diglyceride with formula C45H86O5	1-Stearoyl-2-nervonoyl-sn-glycerol; DAG(18:0/24:1); DAG(18:0/24:1n9); DAG(18:0/24:1w9); DAG(42:1); DG(18:0/24:1); DG(18:0/24:1n9); DG(18:0/24:1w9); DG(42:1); Diacylglycerol; Diacylglycerol(18:0/24:1); Diacylglycerol(18:0/24:1n9); Diacylglycerol(18:0/24:1w9); Diacylglycerol(42:1); Diglyceride          		None	None	None	0.074	3.701	4.319	4.34567	3.71	1.615	1.54	0.428	3.74	7.6265	2.293	5.515	1.008	
706.3910784_MZ	C38H74NO7P	Un	1.0	None	None	None	None	Putative assignment. Phosphatidylcholine with formula C38H74NO7P	1-Myristoleoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine; GPCho(14:1/16:0); GPCho(14:1n5/16:0); GPCho(14:1w5/16:0); GPCho(30:1); Lecithin; PC(14:1/16:0); PC(14:1n5/16:0); PC(14:1w5/16:0); PC(30:1); Phosphatidylcholine(14:1/16:0); Phosphatidylcholine(14:1n5/16:0); Phosphatidylcholine(14:1w5/16:0); Phosphatidylcholine(30:1) 		None	None	None	4.747	4.2925	4.951	3.8065	4.646	4.407	4.722	5.263	5.0865	5.74633	3.92233	2.5945	5.48175	5.81867	4.5695	6.6965	5.90875	
706.3982752_MZ	C38H74NO7P	Un	1.0	None	None	None	None	Putative assignment. Phosphatidylcholine with formula C38H74NO7P	1-Myristoleoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine; GPCho(14:1/16:0); GPCho(14:1n5/16:0); GPCho(14:1w5/16:0); GPCho(30:1); Lecithin; PC(14:1/16:0); PC(14:1n5/16:0); PC(14:1w5/16:0); PC(30:1); Phosphatidylcholine(14:1/16:0); Phosphatidylcholine(14:1n5/16:0); Phosphatidylcholine(14:1w5/16:0); Phosphatidylcholine(30:1) 		None	None	None	5.578	4.4195	3.73667	4.339	3.507	5.14225	4.97825	5.328	6.1085	5.81733	3.9025	3.20175	5.2435	6.12	5.76	4.5785	4.89325	
707.2650274_MZ	C38H74NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C38H74NO7P	1-Myristoleoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine; GPCho(14:1/16:0); GPCho(14:1n5/16:0); GPCho(14:1w5/16:0); GPCho(30:1); Lecithin; PC(14:1/16:0); PC(14:1n5/16:0); PC(14:1w5/16:0); PC(30:1); Phosphatidylcholine(14:1/16:0); Phosphatidylcholine(14:1n5/16:0); Phosphatidylcholine(14:1w5/16:0); Phosphatidylcholine(30:1) 		None	None	None	3.557	3.727	4.715	5.34767	2.104	5.066	5.048	3.3475	4.781	5.27133	5.426	3.403	5.569	3.689	
707.7605972_MZ	C38H74NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C38H74NO7P	1-Myristoleoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine; GPCho(14:1/16:0); GPCho(14:1n5/16:0); GPCho(14:1w5/16:0); GPCho(30:1); Lecithin; PC(14:1/16:0); PC(14:1n5/16:0); PC(14:1w5/16:0); PC(30:1); Phosphatidylcholine(14:1/16:0); Phosphatidylcholine(14:1n5/16:0); Phosphatidylcholine(14:1w5/16:0); Phosphatidylcholine(30:1) 		None	None	None	2.301	3.376	5.951	2.233	2.491	3.648	4.3715	3.393	4.616	5.056	4.06	2.815	4.993	3.144	
708.3682992_MZ	C38H74NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C38H74NO7P	1-Myristoleoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine; GPCho(14:1/16:0); GPCho(14:1n5/16:0); GPCho(14:1w5/16:0); GPCho(30:1); Lecithin; PC(14:1/16:0); PC(14:1n5/16:0); PC(14:1w5/16:0); PC(30:1); Phosphatidylcholine(14:1/16:0); Phosphatidylcholine(14:1n5/16:0); Phosphatidylcholine(14:1w5/16:0); Phosphatidylcholine(30:1) 		None	None	None	5.161	4.07367	4.1585	5.549	4.873	3.03267	4.53933	3.844	5.79775	6.50467	3.89767	5.41375	5.95333	4.263	5.6325	
711.3882369_MZ	C39H70NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylethanolamine with formula C39H70NO8P	1-Myristoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine; GPEtn(14:0/20:4); GPEtn(14:0/20:4n6); GPEtn(14:0/20:4w6); GPEtn(34:4); PE(14:0/20:4); PE(14:0/20:4n6); PE(14:0/20:4w6); PE(34:4); Phophatidylethanolamine(14:0/20:4); Phophatidylethanolamine(14:0/20:4n6); Phophatidylethanolamine(14:0/20:4w6); Phophatidylethanolamine(34:4)           		None	None	None	5.856	6.971	2.372	4.409	6.68767	2.549	6.79675	4.31975	6.63167	6.0065	4.79025	7.1575	5.36275	6.796	7.01733	7.837	7.909	
713.4018832_MZ	C45H74O5	Un	1.0	None	None	None	None	Putative assignment. Diglyceride with formula C45H74O5	1-Eicosenoyl-2-docosahexaenoyl-sn-glycerol; DAG(20:1/22:6); DAG(20:1n9/22:6n3); DAG(20:1w9/22:6w3); DAG(42:7); DG(20:1/22:6); DG(20:1n9/22:6n3); DG(20:1w9/22:6w3); DG(42:7); Diacylglycerol; Diacylglycerol(20:1/22:6); Diacylglycerol(20:1n9/22:6n3); Diacylglycerol(20:1w9/22:6w3); Diacylglycerol(42:7); Diglyceride          		None	None	None	6.07467	6.9945	4.4205	7.622	6.36633	4.5775	6.27833	6.5535	6.27425	7.36125	6.60933	6.747	7.639	4.456	8.46025	
714.1443503_MZ	C39H74NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylethanolamine with formula C39H74NO8P	1-Myristoyl-2-eicosadienoyl-sn-glycero-3-phosphoethanolamine; GPEtn(14:0/20:2); GPEtn(14:0/20:2n6); GPEtn(14:0/20:2w6); GPEtn(34:2); PE(14:0/20:2); PE(14:0/20:2n6); PE(14:0/20:2w6); PE(34:2); Phophatidylethanolamine(14:0/20:2); Phophatidylethanolamine(14:0/20:2n6); Phophatidylethanolamine(14:0/20:2w6); Phophatidylethanolamine(34:2)           		None	None	None	2.05	5.2965	5.044	3.732	1.312	2.05067	1.221	4.692	5.3645	2.841	4.034	1.829	2.67	3.388	5.121	
719.4615753_MZ	C49H80O2	Un	1.0	None	None	None	None	Putative assignment. Cholesteryl docosatetraenoic acid is a cholesteryl ester. A cholesteryl ester is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). Docosatetraenoic acid is one of the main polyunsaturated fatty acids (PUFA) present in the brain, a lipid-rich organ containing mostly complex polar phospholipids, sphingolipids, gangliosides and cholesterol. Cholesteryl docosatetraenoic acid has been found in triglycerides-rich cells such as monocyte-derived macrophages. Docosatetraenoic acid is increased in plasma in children with protein-calorie malnutrition (PCM). (PMID: 17392137, 10424250, 9162758).	22:4 Cholesterol ester; Cholest-5-en-3beta-yl (7Z; 10Z; 13Z; 16Z-docosatetraenoate; Cholest-5-en-3beta-yl (7Z; 10Z; 13Z; 16Z-docosatetraenoic acid; Cholesteryl docosatetraenoate; Cholesteryl docosatetraenoic acid               		None	None	None	3.861	0.018	3.708	0.164	3.73167	3.6295	5.845	4.324	4.75025	2.003	1.548	2.36933	3.9655	3.679	4.08167	
720.3837041_MZ	C49H80O2_circa	Un	1.0	None	None	None	None	Provisional assignment. Cholesteryl docosatetraenoic acid is a cholesteryl ester. A cholesteryl ester is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). Docosatetraenoic acid is one of the main polyunsaturated fatty acids (PUFA) present in the brain, a lipid-rich organ containing mostly complex polar phospholipids, sphingolipids, gangliosides and cholesterol. Cholesteryl docosatetraenoic acid has been found in triglycerides-rich cells such as monocyte-derived macrophages. Docosatetraenoic acid is increased in plasma in children with protein-calorie malnutrition (PCM). (PMID: 17392137, 10424250, 9162758).	22:4 Cholesterol ester; Cholest-5-en-3beta-yl (7Z; 10Z; 13Z; 16Z-docosatetraenoate; Cholest-5-en-3beta-yl (7Z; 10Z; 13Z; 16Z-docosatetraenoic acid; Cholesteryl docosatetraenoate; Cholesteryl docosatetraenoic acid               		None	None	None	4.67	4.941	2.626	6.1385	5.74	5.284	3.734	6.999	6.2535	7.6015	4.806	5.044	7.442	
722.3965351_MZ	C20H26N10O12P2S2_circa	Un	1.0	None	None	None	None	Provisional assignment. Molybdopterin-AMP is involved in molybdenum cofactor biosynthesis. ATP reacts with molybdopterin to produce molybdopterin-AMP and diphosphate. Molybdopterin-AMP reacts with molybdate to produce molybdenum cofactor, AMP, and H2O.	Adenylated molybdopterin                 		None	None	None	9.3595	8.16	9.1405	7.364	7.44967	8.833	6.58775	6.98525	7.533	9.0955	7.63875	5.12375	6.837	8.807	8.36067	7.32967	9.7495	7.9215	
723.3201696_MZ	C20H26N10O12P2S2_circa	Un	1.0	None	None	None	None	Provisional assignment. Molybdopterin-AMP is involved in molybdenum cofactor biosynthesis. ATP reacts with molybdopterin to produce molybdopterin-AMP and diphosphate. Molybdopterin-AMP reacts with molybdate to produce molybdenum cofactor, AMP, and H2O.	Adenylated molybdopterin                 		None	None	None	7.92	4.5415	5.271	6.225	3.924	3.4415	0.961	4.774	4.581	4.1	
729.4569029_MZ	C49H78O4	Un	1.0	None	None	None	None	Putative assignment. Ubiquinol 8 is a ubiquinol in which the polyprenyl substituent is octaprenyl. Ubiquinol-8 is the reduced form of Ubiquinone-8. Ubiquinone (also known as coenzyme Q) is an isoprenoid quinone that functions as an electron carrier in membranes. In eukaryotes ubiquinone is found mostly within the inner mitochondrial membrane, where it functions in respiratory electron transport, transferring two electrons from either complex I (NADH dehydrogenase) or complex II (succinate-ubiquinone reductase) to complex III (bc1 complex). The quinone nucleus of ubiquinone is derived directly from 4-hydroxybenzoate, while the isoprenoid subunits of the polyisoprenoid tail are synthesized via the methylerythritol phosphate pathway, which feeds isoprene units into the Polyprenyl Biosynthesis pathways. The number of isoprenoid subunits in the ubiquinone side chain vary in different species. For example, Saccharomyces cerevisiae has 6 such subunits, Escherichia coli K-12 has 8, rat and mouse have 9, and Homo sapiens has 10. Ubiquinol-8 is effective as an anti-oxidant. By donating one of its hydrogen atoms to become the free-radical semiquinone (.Q-), it can neutralize a lipid peroxyl radical. The free-radical semiquinone is then restored to a non-free-radical state by the respiratory chain Q cycle. ubiquinol or the free-radical semiquinone can also regenerate the Vitamin E tocopheroxyl radical by electron donation (http://www.benbest.com/nutrceut/CoEnzymeQ.html).	Ubiquinol(8); Ubiquinol-8		None	None	None	4.523	3.681	4.06467	3.582	2.5725	3.50133	3.9185	0.3485	5.70333	5.44175	5.4	2.446	5.78733	3.16375	
739.2765691_MZ	C41H76NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C41H76NO8P	1-Pentadecanoyl-2-g-linolenoyl-sn-glycero-3-phosphocholine; 1-Pentadecanoyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine; GPCho(15:0/18:3); GPCho(15:0/18:3n6); GPCho(15:0/18:3w6); GPCho(33:3); Lecithin; PC(15:0/18:3); PC(15:0/18:3n6); PC(15:0/18:3w6); PC(33:3); Phosphatidylcholine(15:0/18:3); Phosphatidylcholine(15:0/18:3n6); Phosphatidylcholine(15:0/18:3w6); Phosphatidylcholine(33:3)          		None	None	None	4.68325	3.874	3.668	4.063	5.21567	4.20325	5.18375	5.228	4.663	3.9305	4.487	5.85433	4.31525	4.288	3.919	5.31	5.23225	
740.2925800_MZ	C41H76NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C41H76NO8P	1-Pentadecanoyl-2-g-linolenoyl-sn-glycero-3-phosphocholine; 1-Pentadecanoyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine; GPCho(15:0/18:3); GPCho(15:0/18:3n6); GPCho(15:0/18:3w6); GPCho(33:3); Lecithin; PC(15:0/18:3); PC(15:0/18:3n6); PC(15:0/18:3w6); PC(33:3); Phosphatidylcholine(15:0/18:3); Phosphatidylcholine(15:0/18:3n6); Phosphatidylcholine(15:0/18:3w6); Phosphatidylcholine(33:3)          		None	None	None	5.296	3.23	4.8745	2.748	4.14033	3.491	0.982	4.127	3.8375	7.663	4.659	3.654	
743.0369271_MZ	C41H74NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylethanolamine with formula C41H74NO7P	1-g-Linolenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphoethanolamine; 1-gamma-Linolenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(18:3/18:1); GPEtn(18:3n6/18:1n7); GPEtn(18:3w6/18:1w7); GPEtn(36:4); PE(18:3/18:1); PE(18:3n6/18:1n7); PE(18:3w6/18:1w7); PE(36:4); Phophatidylethanolamine(18:3/18:1); Phophatidylethanolamine(18:3n6/18:1n7); Phophatidylethanolamine(18:3w6/18:1w7); Phophatidylethanolamine(36:4) 		None	None	None	8.41975	7.7005	7.8725	7.60225	7.721	8.611	7.41375	8.38775	7.1345	7.38475	7.61	8.5625	7.10925	7.23875	8.0655	8.9645	7.76375	7.89075	
745.3585883_MZ	C43H74NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylethanolamine with formula C43H74NO7P	1-Eicosapentaenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(20:5/18:1); GPEtn(20:5n3/18:1n7); GPEtn(20:5w3/18:1w7); GPEtn(38:6); PE(20:5/18:1); PE(20:5n3/18:1n7); PE(20:5w3/18:1w7); PE(38:6); Phophatidylethanolamine(20:5/18:1); Phophatidylethanolamine(20:5n3/18:1n7); Phophatidylethanolamine(20:5w3/18:1w7); Phophatidylethanolamine(38:6)           		None	None	None	5.602	4.92	3.636	5.515	7.84375	4.87225	6.44925	6.3325	6.2055	7.43533	5.64933	4.468	7.02375	3.111	5.912	7.29	
745.4677891_MZ	C43H74NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylethanolamine with formula C43H74NO7P	1-Eicosapentaenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(20:5/18:1); GPEtn(20:5n3/18:1n7); GPEtn(20:5w3/18:1w7); GPEtn(38:6); PE(20:5/18:1); PE(20:5n3/18:1n7); PE(20:5w3/18:1w7); PE(38:6); Phophatidylethanolamine(20:5/18:1); Phophatidylethanolamine(20:5n3/18:1n7); Phophatidylethanolamine(20:5w3/18:1w7); Phophatidylethanolamine(38:6)           		None	None	None	3.0465	1.996	3.647	5.16075	2.218	6.03733	5.5535	2.1085	4.474	3.99	5.04233	5.10267	
747.1527633_MZ	C42H81NO8_circa	Un	1.0	None	None	None	None	Provisional assignment. Glucosylceramide (d18:1/18:0) or Galactosylceramide (d18:1/18:0)	a-GalCer; alpha-GalCer; Cerebroside; D-Galactosyl-N-acylsphingosine; D-Galactosylceramide; delta-Galactosyl-N-acylsphingosine; delta-Galactosylceramide; Gal-b-Cer; Gal-beta-1-1'Cer; Gal-beta-Cer; Galactocerebroside; Galactosylceramide; GalCer; N-(Octadecanoyl)-1-b-galactosyl-sphing-4-enine; N-(Octadecanoyl)-1-beta-galactosyl-sphing-4-enine          		None	None	None	8.2785	3.8525	4.634	6.777	7.4305	8.025	7.2415	6.65	8.4095	6.11833	7.105	7.8505	7.976	6.99933	3.70833	5.446	7.72367	
747.3731146_MZ	C42H81NO8_circa	Un	1.0	None	None	None	None	Provisional assignment. Glucosylceramide (d18:1/18:0) or Galactosylceramide (d18:1/18:0)	a-GalCer; alpha-GalCer; Cerebroside; D-Galactosyl-N-acylsphingosine; D-Galactosylceramide; delta-Galactosyl-N-acylsphingosine; delta-Galactosylceramide; Gal-b-Cer; Gal-beta-1-1'Cer; Gal-beta-Cer; Galactocerebroside; Galactosylceramide; GalCer; N-(Octadecanoyl)-1-b-galactosyl-sphing-4-enine; N-(Octadecanoyl)-1-beta-galactosyl-sphing-4-enine          		None	None	None	6.892	4.339	4.4545	4.356	5.63	4.298	6.9045	4.245	6.54967	6.0765	6.26675	7.132	4.31467	6.208	6.9995	5.848	7.91575	
748.3377719_MZ	C38H68NO10P	Un	1.0	None	None	None	None	Putative assignment. Phosphatidylserine with formula C38H68NO10P	1-Myristoyl-2-a-linolenoyl-sn-glycero-3-phosphoserine; 1-Myristoyl-2-alpha-linolenoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(14:0/18:3); Phosphatidylserine(14:0/18:3n3); Phosphatidylserine(14:0/18:3w3); Phosphatidylserine(32:3); PS(14:0/18:3); PS(14:0/18:3n3); PS(14:0/18:3w3); PS(32:3); PSer(14:0/18:3); PSer(14:0/18:3n3); PSer(14:0/18:3w3); PSer(32:3) 		None	None	None	11.487	9.696	3.596	9.231	12.562	9.9325	4.851	4.872	6.792	7.869	
749.1689097_MZ	C42H72NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C42H72NO8P	1-Myristoleoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; GPCho(14:1/20:5); GPCho(14:1n5/20:5n3); GPCho(14:1w5/20:5w3); GPCho(34:6); Lecithin; PC(14:1/20:5); PC(14:1n5/20:5n3); PC(14:1w5/20:5w3); PC(34:6); Phosphatidylcholine(14:1/20:5); Phosphatidylcholine(14:1n5/20:5n3); Phosphatidylcholine(14:1w5/20:5w3); Phosphatidylcholine(34:6) 		None	None	None	9.09175	7.89325	9.1925	7.939	8.46125	8.036	7.4745	7.07675	6.41825	7.74175	8.62075	5.803	9.12325	7.6	8.874	9.20875	7.8405	8.85075	
752.3323526_MZ	C40H68NO10P	Un	1.0	None	None	None	None	Putative assignment. Phosphatidylserine with formula C40H68NO10P	1-Myristoleoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(14:1/20:4); Phosphatidylserine(14:1n5/20:4n6); Phosphatidylserine(14:1w5/20:4w6); Phosphatidylserine(34:5); PS(14:1/20:4); PS(14:1n5/20:4n6); PS(14:1w5/20:4w6); PS(34:5); PSer(14:1/20:4); PSer(14:1n5/20:4n6); PSer(14:1w5/20:4w6); PSer(34:5)           		None	None	None	5.43533	5.515	4.111	3.98	2.974	4.086	3.6905	1.674	3.215	2.306	9.511	
756.3953142_MZ	C40H72NO10P	Un	1.0	None	None	None	None	Putative assignment. Phosphatidylserine with formula C40H72NO10P	1-Myristoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoserine; 1-Myristoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(14:0/20:3); Phosphatidylserine(14:0/20:3n6); Phosphatidylserine(14:0/20:3w6); Phosphatidylserine(34:3); PS(14:0/20:3); PS(14:0/20:3n6); PS(14:0/20:3w6); PS(34:3); PSer(14:0/20:3); PSer(14:0/20:3n6); PSer(14:0/20:3w6); PSer(34:3) 		None	None	None	3.3055	3.6715	5.60867	6.0805	2.521	6.2895	3.95867	4.17167	4.468	3.99233	3.58275	1.27933	3.331	3.6575	4.161	
758.4116641_MZ	C40H74NO10P	Un	1.0	None	None	None	None	Putative assignment. Phosphatidylserine with formula C40H74NO10P	1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(16:0/18:2); Phosphatidylserine(16:0/18:2n6); Phosphatidylserine(16:0/18:2w6); Phosphatidylserine(34:2); PS(16:0/18:2); PS(16:0/18:2n6); PS(16:0/18:2w6); PS(34:2); PSer(16:0/18:2); PSer(16:0/18:2n6); PSer(16:0/18:2w6); PSer(34:2)           		None	None	None	2.457	4.8945	1.537	4.865	4.79425	2.99975	5.007	3.497	4.87067	4.679	3.5045	5.6545	3.497	3.5805	3.32467	5.0175	
758.4147885_MZ	C40H74NO10P	Un	1.0	None	None	None	None	Putative assignment. Phosphatidylserine with formula C40H74NO10P	1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(16:0/18:2); Phosphatidylserine(16:0/18:2n6); Phosphatidylserine(16:0/18:2w6); Phosphatidylserine(34:2); PS(16:0/18:2); PS(16:0/18:2n6); PS(16:0/18:2w6); PS(34:2); PSer(16:0/18:2); PSer(16:0/18:2n6); PSer(16:0/18:2w6); PSer(34:2)           		None	None	None	4.113	2.542	5.582	4.454	3.8825	2.398	4.4975	6.8545	4.05833	4.372	3.7795	3.781	4.3515	2.936	
759.5054400_MZ	C43H86NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylethanolamine with formula C43H86NO7P	1-Arachidonyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(20:0/18:0); GPEtn(38:0); PE(20:0/18:0); PE(38:0); Phophatidylethanolamine(20:0/18:0); Phophatidylethanolamine(38:0)              		None	None	None	2.426	2.477	7.549	5.068	5.8175	3.772	3.16	3.5175	4.966	4.938	6.55767	4.736	
759.5057414_MZ	C43H86NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylethanolamine with formula C43H86NO7P	1-Arachidonyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(20:0/18:0); GPEtn(38:0); PE(20:0/18:0); PE(38:0); Phophatidylethanolamine(20:0/18:0); Phophatidylethanolamine(38:0)              		None	None	None	4.7475	5.516	5.05967	5.215	8.875	6.78575	8.3315	6.037	6.40267	3.499	5.41233	7.971	5.718	6.673	6.47333	6.155	
763.4644851_MZ	C33H42O19_circa	Un	1.0	None	None	None	None	Provisional assignment. Troxerutin is a rutoside, a naturally occurring flavonoid. Flavonoids are polyphenolic compounds that are present in most fruits and vegetables. Although flavonoids are devoid of classical nutritional value, they are increasingly viewed as beneficial dietary components that act as potential protectors against human diseases such as coronary heart disease, cancers, and inflammatory bowel disease. Troxerutin is a beneficial cofactor in coumarin preparations used for the therapy of chronic venous insufficiency, since has hepatoprotective properties and thus protects the liver from a possible lipid peroxidation caused by coumarin. Oxidative stress might be involved in the upregulation of retinal vascular endothelial growth factor (VEGF) during early diabetes, and it is likely that troxerutin has comparatively effective antioxidant properties; therefore, troxerutin might be a useful treatment for attenuating diabetic retinopathy. Troxerutin offers protection against gamma-radiation-induced micronuclei formation and DNA strand breaks and enhances repair of radiation-induced DNA strand breaks, in addition to anti-erythrocytic, anti-thrombic, fibrinolytic and oedema-protective rheological activity. (PMID: 15601310, 15693708, 16294503, 16311905).	3'; 4'; 7-Tri-O-(b-hydroxyethyl)rutoside; 3'; 4'; 7-Tris(hydroxyethyl)rutin; 3; 5-Dihydroxy-3'; 4'; 7-tris(2-hydroxyethoxy)flavone 3-rutinoside; 3-[6-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranoside]3; 5-dihydroxy-3'; 4'; 7-tris(2-hydroxyethoxy)-Flavone; 3-[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-delta-glucopyranoside]3; 5-dihydroxy-3'; 4'; 7-tris(2-hydroxyethoxy)-Flavone; Factor P-Zyma; Posorutin; Rufen-P4; Ruven; THR; TriHER; Trioxyethylrutin; Tris(hydroxyethyl)rutin; Tris(hydroxyethyl)rutoside; Tris-O-(2-hydroxyethyl)rutin; Tris-O-(b-hydroxyethyl)rutoside; Troxerutine; Vastribil; Veinamitol; Veniten; Venoruton P4; Vitamin P4; Z 6000      		None	None	None	4.85267	3.833	6.916	6.143	5.471	6.68	5.186	5.95667	4.6095	5.0905	5.95833	5.227	
766.3637512_MZ	C21H36N7O16P3S_circa	Un	1.0	None	None	None	None	Provisional assignment. Coenzyme A (CoA, CoASH, or HSCoA) is a coenzyme, notable for its role in the synthesis and oxidization of fatty acids, and the oxidation of pyruvate in the citric acid cycle. It is adapted from beta-mercaptoethylamine, panthothenate and adenosine triphosphate. Coenzyme A is synthesized in a five-step process from pantothenate and cysteine. In the first step Pantothenate (vitamin B5) is phosphorylated to 4'-phosphopantothenate by the enzyme pantothenate kinase (PanK; CoaA; CoaX)In the second step, a cysteine is added to 4'-phosphopantothenate by the enzyme phosphopantothenoylcysteine synthetase (PPC-DC; CoaB) to form 4'-phospho-N-pantothenoylcysteine (PPC). In the third step, PPC is decarboxylated to 4'-phosphopantetheine by phosphopantothenoylcysteine decarboxylase (CoaC). In the fourth step, 4'-phosphopantetheine is adenylylated to form dephospho-CoA by the enzyme phosphopantetheine adenylyl transferase (CoaD)Finally, dephospho-CoA is phosphorylated using ATP to coenzyme A by the enzyme dephosphocoenzyme A kinase (CoaE). Since coenzyme A is, in chemical terms, a thiol, it can react with carboxylic acids to form thioesters, thus functioning as an acyl group carrier. CoA assists in transferring fatty acids from the cytoplasm to mitochondria. A molecule of coenzyme A carrying an acetyl group is also referred to as acetyl-CoA. When it is not attached to an acyl group, it is usually referred to as 'CoASH' or 'HSCoA'. Coenzyme A is also the source of the phosphopantetheine group that is added as a prosthetic group to proteins such as acyl carrier protein and formyltetrahydrofolate dehydrogenase Acetyl-CoA is an important molecule itself. It is the precursor to HMG CoA, which is a vital component in cholesterol and ketone synthesis. Furthermore, it contributes an acetyl group to choline to produce acetylcholine, in a reaction catalysed by choline acetyltransferase. Its main task is conveying the carbon atoms within the acetyl group to the citric acid cycle to be oxidized for energy production. -- Wikipedia.	Acetoacetyl coenzyme A sodium salt; CoA; CoA hydrate; CoA-SH; CoASH; Coenzyme A; Coenzyme A hydrate; Coenzyme A-SH; Coenzyme ASH; Coenzymes A; Depot-Zeel; Propionyl CoA; Propionyl Coenzyme A; S-Propanoate; S-Propanoate CoA; S-Propanoate Coenzyme A; S-Propanoic acid; S-Propionate CoA; S-Propionate Coenzyme A; Zeel; [(2R; 3S; 4R; 5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl 3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2; 2-dimethyl-4-oxobutyl dihydrogen diphosphate       		None	None	None	6.5175	4.4975	6.55	4.789	5.123	5.218	3.72425	4.31267	4.99275	3.0135	2.7435	5.5575	3.42267	3.56367	3.464	1.484	4.011	
767.2636429_MZ	C38H72N2O12_circa	Un	1.0	None	None	None	None	Provisional assignment. Azithromycin is an azalide, a subclass of macrolide antibiotics. Azithromycin is derived from erythromycin; however, it differs chemically from erythromycin in that a methyl-substituted nitrogen atom is incorporated into the lactone ring, thus making the lactone ring 15-membered. Azithromycin is sold under the brand names Zithromax ("Zmax") and Sumamed, and is one of the world's best-selling antibiotics. Azithromycin is used to treat certain bacterial infections, most often bacteria causing middle ear infections, tonsillitis, throat infections, laryngitis, bronchitis, pneumonia and sinusitis. It is also effective against certain sexually transmitted infectious diseases, such as non-gonococcal urethritis and cervicitis.	Azithramycine; Azithromycin; Azithromycin (AIDS Initiative); Azithromycin dihydrate; Azithromycin plus Tumor Necrosis Factor; Azithromycin Sterile; Azithromycine; N; N-Dimethyl-4-amino-benzaldehyde; ZIT; Zithromax		None	None	None	3.934	2.662	4.8805	3.303	4.634	3.338	3.7505	4.477	3.838	4.00867	3.436	
768.2565094_MZ	C38H72N2O12_circa	Un	1.0	None	None	None	None	Provisional assignment. Azithromycin is an azalide, a subclass of macrolide antibiotics. Azithromycin is derived from erythromycin; however, it differs chemically from erythromycin in that a methyl-substituted nitrogen atom is incorporated into the lactone ring, thus making the lactone ring 15-membered. Azithromycin is sold under the brand names Zithromax ("Zmax") and Sumamed, and is one of the world's best-selling antibiotics. Azithromycin is used to treat certain bacterial infections, most often bacteria causing middle ear infections, tonsillitis, throat infections, laryngitis, bronchitis, pneumonia and sinusitis. It is also effective against certain sexually transmitted infectious diseases, such as non-gonococcal urethritis and cervicitis.	Azithramycine; Azithromycin; Azithromycin (AIDS Initiative); Azithromycin dihydrate; Azithromycin plus Tumor Necrosis Factor; Azithromycin Sterile; Azithromycine; N; N-Dimethyl-4-amino-benzaldehyde; ZIT; Zithromax		None	None	None	4.778	4.677	4.45267	4.8705	4.562	4.991	4.607	5.37	4.48967	6.00133	4.70033	4.31533	5.333	5.391	5.33567	
769.3686687_MZ	C42H75O10P	Un	1.0	None	None	None	None	Putative assignment. Phosphatidylglycerol with formula C42H75O10P	1-Hexadecanoyl-2-(5Z; 8Z; 11Z; 14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoglycerol; GPG(16:0/20:4); GPG(16:0/20:4n6); GPG(16:0/20:4w6); GPG(36:4); PG(16:0/20:4); PG(16:0/20:4n6); PG(16:0/20:4w6); PG(36:4); Phosphatidylglycerol(16:0/20:4); Phosphatidylglycerol(16:0/20:4n6); Phosphatidylglycerol(16:0/20:4w6); Phosphatidylglycerol(36:4) 		None	None	None	2.02	2.939	2.043	6.4465	1.3715	4.755	4.272	3.2575	2.8255	4.27125	2.138	1.897	
771.5062988_MZ	C42H77O10P	Un	1.0	None	None	None	None	Phosphatidylglycerol with formula C42H77O10P	1-Hexadecanoyl-2-(5Z; 8Z; 11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoyl-2-meadoyl-sn-glycero-3-phosphoglycerol; GPG(16:0/20:3); GPG(16:0/20:3n9); GPG(16:0/20:3w9); GPG(36:3); PG(16:0/20:3); PG(16:0/20:3n9); PG(16:0/20:3w9); PG(36:3); Phosphatidylglycerol(16:0/20:3); Phosphatidylglycerol(16:0/20:3n9); Phosphatidylglycerol(16:0/20:3w9); Phosphatidylglycerol(36:3) 		None	None	None	4.607	3.251	4.03133	3.934	8.2945	6.769	8.1735	6.1555	4.134	4.596	6.9835	2.551	2.792	6.79267	6.05	5.92133	
773.5215447_MZ	C42H79O10P	Un	1.0	None	None	None	None	Phosphatidylglycerol with formula C42H79O10P	1-Octadecanoyl-2-(9Z; 12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoglycerol; GPG(18:0/18:2); GPG(18:0/18:2n6); GPG(18:0/18:2w6); GPG(36:2); PG(18:0/18:2); PG(18:0/18:2n6); PG(18:0/18:2w6); PG(36:2); Phosphatidylglycerol(18:0/18:2); Phosphatidylglycerol(18:0/18:2n6); Phosphatidylglycerol(18:0/18:2w6); Phosphatidylglycerol(36:2) 		None	None	None	3.965	2.671	9.6105	5.066	7.69075	5.3455	5.186	6.1275	6.884	5.386	
775.7064845_MZ	C28H44N2O23_circa	Un	1.0	None	None	None	None	Provisional assignment. Etiocholanolone glucuronide is a natural human metabolite of etiocholanolone generated in the liver by UDP glucuonyltransferase. Etiocholanolone (or 5-isoandrosterone) is a metabolite of testosterone. Classified a ketosteroid, it causes fever, immunostimulation and leukocytosis. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	Hyaluronate; Hyaluronic acid; Hylartil; Hyruan Plus; Luronit; Macronan; Mucoitin; Nutra-HAF; Q 5AQ; Sepracoat; Sepragel Sinus; Sofast; Synvisc           		None	None	None	5.771	2.824	4.659	3.798	3.196	5.585	5.951	5.3075	6.719	4.123	6.202	6.488	6.272	6.353	
776.3662815_MZ	C28H44N2O23_circa	Un	1.0	None	None	None	None	Provisional assignment. Etiocholanolone glucuronide is a natural human metabolite of etiocholanolone generated in the liver by UDP glucuonyltransferase. Etiocholanolone (or 5-isoandrosterone) is a metabolite of testosterone. Classified a ketosteroid, it causes fever, immunostimulation and leukocytosis. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.	Hyaluronate; Hyaluronic acid; Hylartil; Hyruan Plus; Luronit; Macronan; Mucoitin; Nutra-HAF; Q 5AQ; Sepracoat; Sepragel Sinus; Sofast; Synvisc           		None	None	None	4.878	3.4505	4.592	3.696	2.14333	3.611	2.96	6.802	4.20567	6.547	2.8	4.813	3.4245	4.7205	5.097	3.88	
778.5697661_MZ	C43H70NO8P	Un	1.0	None	None	None	None	Putative assignment. Phosphatidylethanolamine with formula C43H70NO8P	1-g-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphoethanolamine; 1-gamma-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphoethanolamine; GPEtn(18:3/20:5); GPEtn(18:3n6/20:5n3); GPEtn(18:3w6/20:5w3); GPEtn(38:8); PE(18:3/20:5); PE(18:3n6/20:5n3); PE(18:3w6/20:5w3); PE(38:8); Phophatidylethanolamine(18:3/20:5); Phophatidylethanolamine(18:3n6/20:5n3); Phophatidylethanolamine(18:3w6/20:5w3); Phophatidylethanolamine(38:8) 		None	None	None	5.0175	4.599	4.12933	3.949	4.717	4.394	4.4205	6.04	3.31	3.841	4.82033	4.656	3.2785	4.51667	3.3105	5.22033	5.418	4.4415	
779.4662737_MZ	C41H64O14	Un	1.0	None	None	None	None	Digoxin is a cardiac glycoside extracted from the foxglove plant, digitalis. It is widely used in the treatment of various heart conditions, namely atrial fibrillation, atrial flutter and congestive heart failure that cannot be controlled by other medication. Digoxin preparations are commonly marketed under the trade name Lanoxin. Digoxin has positive inotropic and negative chronotropic activity. It is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation. Its use in congestive heart failure and sinus rhythm is less certain. The margin between toxic and therapeutic doses is small. (From Martindale, The Extra Pharmacopoeia, 30th ed, p666) -- Pubchem; Digoxin is a cardiotonic glycoside obtained mainly from Digitalis lanata; It consists of three sugars and the aglycone digoxigenin. Digoxin binds to a site on the extracellular aspect of the of the Na+/K+ ATPase pump in the membranes of heart cells (myocytes). This causes an increase in the level of sodium ions in the myocytes, which then leads to a rise in the level of calcium ions. The proposed mechanism is the following: inhibition of the Na+/K+ pump leads to increased Na+ levels, which in turn slows down the extrusion of Ca2+ via the Na+/Ca2+ exchange pump. Increased amounts of Ca2+ are then stored in the sarcoplasmic reticulum and released by each action potential, which is unchanged by digoxin. This is a different mechanism from that of catecholamines. -- Wikipedia; Owing to its narrow therapeutic index (the margin between effectiveness and toxicity), side effects of digoxin are inevitable. Nausea, vomiting and GIT upset are common, especially in higher doses. Decreased conduction in the AV node can lead to AV blocks, increased intracellular Ca2+ causes a type of arrhythmia called bigeminy (coupled beats), eventually ventricular tachycardia or fibrillation. An often described but rarely seen side effect of digoxin is a disturbance of color vision (mostly yellow and green color) called xanthopsia.	Cardoxin; Cogoxin; Davoxin; Digacin; Digitalis glycoside; Digoxin; Digoxin Pediatric; Dilanacin; Dynamos; Eudigox; Homolle'S digitalin; Lanacrist; Lanicor; Lanoxicaps; Lanoxin; Neo-Lanicor; Rougoxin; SK-Digoxin; Vanoxin        		None	None	None	1.877	2.955	4.51475	3.9255	5.1945	3.7005	2.72567	2.517	5.409	1.63633	3.1835	5.47967	4.13433	
779.5464960_MZ	C41H64O14	Un	1.0	None	None	None	None	Putative assignment. Digoxin is a cardiac glycoside extracted from the foxglove plant, digitalis. It is widely used in the treatment of various heart conditions, namely atrial fibrillation, atrial flutter and congestive heart failure that cannot be controlled by other medication. Digoxin preparations are commonly marketed under the trade name Lanoxin. Digoxin has positive inotropic and negative chronotropic activity. It is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation. Its use in congestive heart failure and sinus rhythm is less certain. The margin between toxic and therapeutic doses is small. (From Martindale, The Extra Pharmacopoeia, 30th ed, p666) -- Pubchem; Digoxin is a cardiotonic glycoside obtained mainly from Digitalis lanata; It consists of three sugars and the aglycone digoxigenin. Digoxin binds to a site on the extracellular aspect of the of the Na+/K+ ATPase pump in the membranes of heart cells (myocytes). This causes an increase in the level of sodium ions in the myocytes, which then leads to a rise in the level of calcium ions. The proposed mechanism is the following: inhibition of the Na+/K+ pump leads to increased Na+ levels, which in turn slows down the extrusion of Ca2+ via the Na+/Ca2+ exchange pump. Increased amounts of Ca2+ are then stored in the sarcoplasmic reticulum and released by each action potential, which is unchanged by digoxin. This is a different mechanism from that of catecholamines. -- Wikipedia; Owing to its narrow therapeutic index (the margin between effectiveness and toxicity), side effects of digoxin are inevitable. Nausea, vomiting and GIT upset are common, especially in higher doses. Decreased conduction in the AV node can lead to AV blocks, increased intracellular Ca2+ causes a type of arrhythmia called bigeminy (coupled beats), eventually ventricular tachycardia or fibrillation. An often described but rarely seen side effect of digoxin is a disturbance of color vision (mostly yellow and green color) called xanthopsia.	Cardoxin; Cogoxin; Davoxin; Digacin; Digitalis glycoside; Digoxin; Digoxin Pediatric; Dilanacin; Dynamos; Eudigox; Homolle'S digitalin; Lanacrist; Lanicor; Lanoxicaps; Lanoxin; Neo-Lanicor; Rougoxin; SK-Digoxin; Vanoxin        		None	None	None	5.03167	6.37	2.527	2.95	4.96667	3.184	3.4945	5.54433	4.8425	3.47825	5.722	5.3565	5.997	6.973	5.166	6.22467	7.70767	
779.5474268_MZ	C41H64O14	Un	1.0	None	None	None	None	Putative assignment. Digoxin is a cardiac glycoside extracted from the foxglove plant, digitalis. It is widely used in the treatment of various heart conditions, namely atrial fibrillation, atrial flutter and congestive heart failure that cannot be controlled by other medication. Digoxin preparations are commonly marketed under the trade name Lanoxin. Digoxin has positive inotropic and negative chronotropic activity. It is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation. Its use in congestive heart failure and sinus rhythm is less certain. The margin between toxic and therapeutic doses is small. (From Martindale, The Extra Pharmacopoeia, 30th ed, p666) -- Pubchem; Digoxin is a cardiotonic glycoside obtained mainly from Digitalis lanata; It consists of three sugars and the aglycone digoxigenin. Digoxin binds to a site on the extracellular aspect of the of the Na+/K+ ATPase pump in the membranes of heart cells (myocytes). This causes an increase in the level of sodium ions in the myocytes, which then leads to a rise in the level of calcium ions. The proposed mechanism is the following: inhibition of the Na+/K+ pump leads to increased Na+ levels, which in turn slows down the extrusion of Ca2+ via the Na+/Ca2+ exchange pump. Increased amounts of Ca2+ are then stored in the sarcoplasmic reticulum and released by each action potential, which is unchanged by digoxin. This is a different mechanism from that of catecholamines. -- Wikipedia; Owing to its narrow therapeutic index (the margin between effectiveness and toxicity), side effects of digoxin are inevitable. Nausea, vomiting and GIT upset are common, especially in higher doses. Decreased conduction in the AV node can lead to AV blocks, increased intracellular Ca2+ causes a type of arrhythmia called bigeminy (coupled beats), eventually ventricular tachycardia or fibrillation. An often described but rarely seen side effect of digoxin is a disturbance of color vision (mostly yellow and green color) called xanthopsia.	Cardoxin; Cogoxin; Davoxin; Digacin; Digitalis glycoside; Digoxin; Digoxin Pediatric; Dilanacin; Dynamos; Eudigox; Homolle'S digitalin; Lanacrist; Lanicor; Lanoxicaps; Lanoxin; Neo-Lanicor; Rougoxin; SK-Digoxin; Vanoxin        		None	None	None	7.07275	5.90825	5.863	3.8	5.32167	3.844	5.4615	6.72075	6.8105	6.012	5.402	5.8035	6.48475	5.91625	3.759	5.625	8.775	
783.4988876_MZ	C42H74NO10P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylserine with formula C42H74NO10P	1-Palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(16:0/20:4); Phosphatidylserine(16:0/20:4n6); Phosphatidylserine(16:0/20:4w6); Phosphatidylserine(36:4); PS(16:0/20:4); PS(16:0/20:4n6); PS(16:0/20:4w6); PS(36:4); PSer(16:0/20:4); PSer(16:0/20:4n6); PSer(16:0/20:4w6); PSer(36:4)           		None	None	None	6.33625	5.358	3.426	6.71	8.616	8.153	8.71225	9.62825	8.0355	8.4215	4.94725	8.06567	6.085	3.23467	5.9075	8.82967	7.26325	
783.5776987_MZ	C42H74NO10P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylserine with formula C42H74NO10P	1-Palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(16:0/20:4); Phosphatidylserine(16:0/20:4n6); Phosphatidylserine(16:0/20:4w6); Phosphatidylserine(36:4); PS(16:0/20:4); PS(16:0/20:4n6); PS(16:0/20:4w6); PS(36:4); PSer(16:0/20:4); PSer(16:0/20:4n6); PSer(16:0/20:4w6); PSer(36:4)           		None	None	None	14.8492	14.2718	13.6333	13.2273	12.411	12.25	13.483	12.5913	14.777	14.8868	13.3328	13.1	10.8615	14.5153	13.0568	12.9622	13.9128	14.9675	
783.5779740_MZ	C42H74NO10P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylserine with formula C42H74NO10P	1-Palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(16:0/20:4); Phosphatidylserine(16:0/20:4n6); Phosphatidylserine(16:0/20:4w6); Phosphatidylserine(36:4); PS(16:0/20:4); PS(16:0/20:4n6); PS(16:0/20:4w6); PS(36:4); PSer(16:0/20:4); PSer(16:0/20:4n6); PSer(16:0/20:4w6); PSer(36:4)           		None	None	None	6.091	4.778	6.76567	7.01575	8.933	5.085	3.8975	7.045	6.69333	4.581	6.816	7.99	4.41625	6.8755	4.136	4.23167	5.20875	
783.5783051_MZ	C42H74NO10P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylserine with formula C42H74NO10P	1-Palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(16:0/20:4); Phosphatidylserine(16:0/20:4n6); Phosphatidylserine(16:0/20:4w6); Phosphatidylserine(36:4); PS(16:0/20:4); PS(16:0/20:4n6); PS(16:0/20:4w6); PS(36:4); PSer(16:0/20:4); PSer(16:0/20:4n6); PSer(16:0/20:4w6); PSer(36:4)           		None	None	None	7.619	7.68433	3.79867	5.746	7.03433	6.65333	5.8335	8.54525	8.794	5.80275	7.265	8.099	9.63533	9.199	8.01567	9.963	
783.5784493_MZ	C42H74NO10P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylserine with formula C42H74NO10P	1-Palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(16:0/20:4); Phosphatidylserine(16:0/20:4n6); Phosphatidylserine(16:0/20:4w6); Phosphatidylserine(36:4); PS(16:0/20:4); PS(16:0/20:4n6); PS(16:0/20:4w6); PS(36:4); PSer(16:0/20:4); PSer(16:0/20:4n6); PSer(16:0/20:4w6); PSer(36:4)           		None	None	None	9.4655	8.8155	5.028	7.23233	7.659	7.864	4.662	6.5375	7.98475	8.171	8.51125	9.685	5.336	9.24	6.647	7.46675	8.168	10.133	
785.4003183_MZ	C45H91N2O6P_circa	Un	1.0	None	None	None	None	Provisional assignment. Sphingomyelin with formula C45H91N2O6P	N-(13Z-Docosenoyl)-sphinganine-1-phosphocholine; Sphingomyelin; Sphingomyelin (d18:0/22:1(13Z))                		None	None	None	6.397	3.462	7.868	6.2325	2.853	8.1115	5.49867	5.699	6.547	3.876	2.978	3.7245	5.308	5.8685	4.225	3.4405	
785.5163463_MZ	C45H91N2O6P	Un	1.0	None	None	None	None	Putative assignment. Sphingomyelin with formula C45H91N2O6P	N-(13Z-Docosenoyl)-sphinganine-1-phosphocholine; Sphingomyelin; Sphingomyelin (d18:0/22:1(13Z))                		None	None	None	6.677	4.7615	3.603	4.042	8.06175	5.10175	10.4845	9.16133	5.48267	4.60333	9.046	3.297	7.04533	8.02325	8.02233	7.0075	
786.3443819_MZ	C45H74NO8P	Un	1.0	None	None	None	None	Putative assignment. Phosphatidylethanolamine with formula C45H74NO8P	1-Linoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoethanolamine; GPEtn(18:2/22:6); GPEtn(18:2n6/22:6n3); GPEtn(18:2w6/22:6w3); GPEtn(40:8); PE(18:2/22:6); PE(18:2n6/22:6n3); PE(18:2w6/22:6w3); PE(40:8); Phophatidylethanolamine(18:2/22:6); Phophatidylethanolamine(18:2n6/22:6n3); Phophatidylethanolamine(18:2w6/22:6w3); Phophatidylethanolamine(40:8)           		None	None	None	2.479	2.4	6.213	5.703	3.858	5.8705	4.4605	1.7185	5.094	2.14	4.493	6.306	2.551	
787.4583137_MZ	C51H96O5_circa	Un	1.0	None	None	None	None	Provisional assignment. DG(24:1(15Z)/24:1(15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(24:1(15Z)/24:1(15Z)/0:0), in particular, consists of two chains of nervonic acid at the C-1 and C-2 positions. The nervonic acid moieties are derived from fish oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Dinervonoyl-rac-glycerol; DAG(24:1/24:1); DAG(24:1n9/24:1n9); DAG(24:1w9/24:1w9); DAG(48:2); DG(24:1/24:1); DG(24:1n9/24:1n9); DG(24:1w9/24:1w9); DG(48:2); Diacylglycerol; Diacylglycerol(24:1/24:1); Diacylglycerol(24:1n9/24:1n9); Diacylglycerol(24:1w9/24:1w9); Diacylglycerol(48:2); Diglyceride          		None	None	None	6.145	5.1805	5.0465	4.2	4.272	3.98633	3.2105	6.17875	3.0895	2.7475	5.788	4.016	5.221	6.54733	6.31333	
787.5372592_MZ	C51H96O5	Un	1.0	None	None	None	None	Putative assignment. DG(24:1(15Z)/24:1(15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(24:1(15Z)/24:1(15Z)/0:0), in particular, consists of two chains of nervonic acid at the C-1 and C-2 positions. The nervonic acid moieties are derived from fish oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.	1; 2-Dinervonoyl-rac-glycerol; DAG(24:1/24:1); DAG(24:1n9/24:1n9); DAG(24:1w9/24:1w9); DAG(48:2); DG(24:1/24:1); DG(24:1n9/24:1n9); DG(24:1w9/24:1w9); DG(48:2); Diacylglycerol; Diacylglycerol(24:1/24:1); Diacylglycerol(24:1n9/24:1n9); Diacylglycerol(24:1w9/24:1w9); Diacylglycerol(48:2); Diglyceride          		None	None	None	7.0225	4.944	5.293	4.922	5.148	6.572	12.7495	7.4545	10.9405	7.975	7.211	6.70425	8.98175	8.138	7.75825	7.51175	8.75133	8.72525	
790.3972718_MZ	C45H78NO8P	Un	1.0	None	None	None	None	Putative assignment. Phosphatidylcholine with formula C45H78NO8P	1-Pentadecanoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine; GPCho(15:0/22:6); GPCho(15:0/22:6n3); GPCho(15:0/22:6w3); GPCho(37:6); Lecithin; PC(15:0/22:6); PC(15:0/22:6n3); PC(15:0/22:6w3); PC(37:6); Phosphatidylcholine(15:0/22:6); Phosphatidylcholine(15:0/22:6n3); Phosphatidylcholine(15:0/22:6w3); Phosphatidylcholine(37:6) 		None	None	None	6.519	6.00267	8.904	3.103	4.047	4.53133	1.266	3.9445	4.949	2.166	8.9	5.33833	8.60175	3.5225	3.87667	
790.9010743_MZ	C45H78NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C45H78NO8P	1-Pentadecanoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine; GPCho(15:0/22:6); GPCho(15:0/22:6n3); GPCho(15:0/22:6w3); GPCho(37:6); Lecithin; PC(15:0/22:6); PC(15:0/22:6n3); PC(15:0/22:6w3); PC(37:6); Phosphatidylcholine(15:0/22:6); Phosphatidylcholine(15:0/22:6n3); Phosphatidylcholine(15:0/22:6w3); Phosphatidylcholine(37:6) 		None	None	None	5.701	7.7555	7.832	2.937	2.9575	5.447	6.541	3.81867	8.3725	5.782	7.6885	4.329	
791.2448322_MZ	C45H78NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C45H78NO8P	1-Pentadecanoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine; GPCho(15:0/22:6); GPCho(15:0/22:6n3); GPCho(15:0/22:6w3); GPCho(37:6); Lecithin; PC(15:0/22:6); PC(15:0/22:6n3); PC(15:0/22:6w3); PC(37:6); Phosphatidylcholine(15:0/22:6); Phosphatidylcholine(15:0/22:6n3); Phosphatidylcholine(15:0/22:6w3); Phosphatidylcholine(37:6) 		None	None	None	4.3675	4.612	3.247	5.929	2.846	2.9075	5.6195	3.801	5.3395	3.018	2.441	3.314	2.617	2.273	2.763	
795.4979163_MZ	C44H79O10P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylglycerol with formula C44H79O10P	1-Hexadecanoyl-2-(7Z; 10Z; 13Z; 16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoyl-2-adrenoyl-sn-glycero-3-phosphoglycerol; GPG(16:0/22:4); GPG(16:0/22:4n6); GPG(16:0/22:4w6); GPG(38:4); PG(16:0/22:4); PG(16:0/22:4n6); PG(16:0/22:4w6); PG(38:4); Phosphatidylglycerol(16:0/22:4); Phosphatidylglycerol(16:0/22:4n6); Phosphatidylglycerol(16:0/22:4w6); Phosphatidylglycerol(38:4) 		None	None	None	8.10275	3.59733	3.202	3.92	6.9765	7.246	9.39575	7.61875	11.3252	9.5775	6.51175	6.24025	10.315	5.251	6.374	8.833	9.94067	8.50125	
797.5562146_MZ	C44H79O10P	Un	1.0	None	None	None	None	Phosphatidylglycerol with formula C44H79O10P	1-Hexadecanoyl-2-(7Z; 10Z; 13Z; 16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoyl-2-adrenoyl-sn-glycero-3-phosphoglycerol; GPG(16:0/22:4); GPG(16:0/22:4n6); GPG(16:0/22:4w6); GPG(38:4); PG(16:0/22:4); PG(16:0/22:4n6); PG(16:0/22:4w6); PG(38:4); Phosphatidylglycerol(16:0/22:4); Phosphatidylglycerol(16:0/22:4n6); Phosphatidylglycerol(16:0/22:4w6); Phosphatidylglycerol(38:4) 		None	None	None	2.825	6.081	2.676	7.033	2.254	2.986	2.995	5.37067	4.999	4.814	4.4125	4.47367	4.62333	6.447	3.043	4.903	
798.4259493_MZ	C44H79O10P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylglycerol with formula C44H79O10P	1-Hexadecanoyl-2-(7Z; 10Z; 13Z; 16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoyl-2-adrenoyl-sn-glycero-3-phosphoglycerol; GPG(16:0/22:4); GPG(16:0/22:4n6); GPG(16:0/22:4w6); GPG(38:4); PG(16:0/22:4); PG(16:0/22:4n6); PG(16:0/22:4w6); PG(38:4); Phosphatidylglycerol(16:0/22:4); Phosphatidylglycerol(16:0/22:4n6); Phosphatidylglycerol(16:0/22:4w6); Phosphatidylglycerol(38:4) 		None	None	None	3.9695	1.962	5.067	4.32625	2.87575	5.3065	5.00867	4.842	3.5015	5.3695	3.63167	5.745	2.449	4.059	6.115	
799.5712358_MZ	C46H76NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C46H76NO8P	1-g-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; 1-gamma-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; GPCho(18:3/20:5); GPCho(18:3n6/20:5n3); GPCho(18:3w6/20:5w3); GPCho(38:8); Lecithin; PC(18:3/20:5); PC(18:3n6/20:5n3); PC(18:3w6/20:5w3); PC(38:8); Phosphatidylcholine(18:3/20:5); Phosphatidylcholine(18:3n6/20:5n3); Phosphatidylcholine(18:3w6/20:5w3); Phosphatidylcholine(38:8)          		None	None	None	5.023	5.169	3.92133	6.65925	3.425	6.963	4.307	2.406	6.32567	5.3135	5.852	6.104	5.265	5.473	7.598	4.86	6.67775	
799.5733115_MZ	C46H76NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C46H76NO8P	1-g-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; 1-gamma-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; GPCho(18:3/20:5); GPCho(18:3n6/20:5n3); GPCho(18:3w6/20:5w3); GPCho(38:8); Lecithin; PC(18:3/20:5); PC(18:3n6/20:5n3); PC(18:3w6/20:5w3); PC(38:8); Phosphatidylcholine(18:3/20:5); Phosphatidylcholine(18:3n6/20:5n3); Phosphatidylcholine(18:3w6/20:5w3); Phosphatidylcholine(38:8)          		None	None	None	8.77975	7.51375	9.56275	9.157	5.6375	10.604	8.601	5.84325	9.60725	9.42825	6.1875	8.79625	8.59125	8.92675	9.12033	8.01625	9.30075	8.019	
801.5518864_MZ	C46H76NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C46H76NO8P	1-g-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; 1-gamma-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; GPCho(18:3/20:5); GPCho(18:3n6/20:5n3); GPCho(18:3w6/20:5w3); GPCho(38:8); Lecithin; PC(18:3/20:5); PC(18:3n6/20:5n3); PC(18:3w6/20:5w3); PC(38:8); Phosphatidylcholine(18:3/20:5); Phosphatidylcholine(18:3n6/20:5n3); Phosphatidylcholine(18:3w6/20:5w3); Phosphatidylcholine(38:8)          		None	None	None	2.8945	4.618	2.476	2.956	3.7815	2.113	4.44067	5.60025	
801.5540490_MZ	C46H76NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C46H76NO8P	1-g-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; 1-gamma-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; GPCho(18:3/20:5); GPCho(18:3n6/20:5n3); GPCho(18:3w6/20:5w3); GPCho(38:8); Lecithin; PC(18:3/20:5); PC(18:3n6/20:5n3); PC(18:3w6/20:5w3); PC(38:8); Phosphatidylcholine(18:3/20:5); Phosphatidylcholine(18:3n6/20:5n3); Phosphatidylcholine(18:3w6/20:5w3); Phosphatidylcholine(38:8)          		None	None	None	6.82967	5.954	5.8295	4.455	4.2075	4.721	9.5465	6.038	9.205	7.61875	4.975	5.59275	7.0395	4.5665	8.319	6.1735	6.75233	8.87567	
805.5604050_MZ	C51H98O6	Un	1.0	None	None	None	None	Putative assignment. Triglyceride with formula C51H98O6	1-Palmitoyl-2-myristoyl-3-stearoyl-glycerol; TAG(16:0/14:0/18:0); TAG(48:0); TG(16:0/14:0/18:0); TG(48:0); Tracylglycerol(16:0/14:0/18:0); Tracylglycerol(48:0); Triacylglycerol; Triglyceride             		None	None	None	9.992	9.7585	9.242	9.00825	8.198	9.019	8.53675	8.80275	9.29625	9.1755	8.64475	9.10775	8.125	9.13975	8.60175	9.284	9.26575	9.739	
807.5015875_MZ	C48H91NO8_circa	Un	1.0	None	None	None	None	Provisional assignment. Glucosylceramide with formula C48H91NO8	a-GalCer; alpha-GalCer; Cerebroside; D-Galactosyl-N-acylsphingosine; D-Galactosylceramide; delta-Galactosyl-N-acylsphingosine; delta-Galactosylceramide; Gal-b-Cer; Gal-beta-1-1'Cer; Gal-beta-Cer; Galactocerebroside; Galactosylceramide; GalCer; N-(15Z-Tetracosenoyl)-1-b-galactosyl-sphing-4-enine; N-(15Z-Tetracosenoyl)-1-beta-galactosyl-sphing-4-enine          		None	None	None	7.0525	5.03	5.78867	3.22867	6.01933	9.613	6.56425	11.569	10.347	7.31633	5.84125	8.535	5.63567	7.51475	9.2255	8.11325	8.17275	
811.5253237_MZ	C44H73O10P	Un	1.0	None	None	None	None	Phosphatidylglycerol with formula C44H73O10P	1-(9Z-Hexadecenoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(16:1/22:6); GPG(16:1n7/22:6n3); GPG(16:1w7/22:6w3); GPG(38:7); PG(16:1/22:6); PG(16:1n7/22:6n3); PG(16:1w7/22:6w3); PG(38:7); Phosphatidylglycerol(16:1/22:6); Phosphatidylglycerol(16:1n7/22:6n3); Phosphatidylglycerol(16:1w7/22:6w3); Phosphatidylglycerol(38:7) 		None	None	None	2.214	4.0625	8.8805	4.308	0.588	1.706	0.742	2.3025	4.8505	4.52325	
811.5262545_MZ	C44H73O10P	Un	1.0	None	None	None	None	Phosphatidylglycerol with formula C44H73O10P	1-(9Z-Hexadecenoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(16:1/22:6); GPG(16:1n7/22:6n3); GPG(16:1w7/22:6w3); GPG(38:7); PG(16:1/22:6); PG(16:1n7/22:6n3); PG(16:1w7/22:6w3); PG(38:7); Phosphatidylglycerol(16:1/22:6); Phosphatidylglycerol(16:1n7/22:6n3); Phosphatidylglycerol(16:1w7/22:6w3); Phosphatidylglycerol(38:7) 		None	None	None	5.321	2.699	3.697	2.911	5.018	2.606	3.8265	5.865	1.709	2.275	4.068	5.0	
811.5360652_MZ	C44H73O10P	Un	1.0	None	None	None	None	Phosphatidylglycerol with formula C44H73O10P	1-(9Z-Hexadecenoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(16:1/22:6); GPG(16:1n7/22:6n3); GPG(16:1w7/22:6w3); GPG(38:7); PG(16:1/22:6); PG(16:1n7/22:6n3); PG(16:1w7/22:6w3); PG(38:7); Phosphatidylglycerol(16:1/22:6); Phosphatidylglycerol(16:1n7/22:6n3); Phosphatidylglycerol(16:1w7/22:6w3); Phosphatidylglycerol(38:7) 		None	None	None	5.96933	6.367	8.555	9.47467	3.41333	6.223	9.237	6.673	8.91275	8.561	5.69625	7.421	9.14167	6.592	9.592	6.2435	5.69625	5.795	
813.5511531_MZ	C44H75O10P	Un	1.0	None	None	None	None	Phosphatidylglycerol with formula C44H75O10P	1-Hexadecanoyl-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(16:0/22:6); GPG(16:0/22:6n3); GPG(16:0/22:6w3); GPG(38:6); PG(16:0/22:6); PG(16:0/22:6n3); PG(16:0/22:6w3); PG(38:6); Phosphatidylglycerol(16:0/22:6); Phosphatidylglycerol(16:0/22:6n3); Phosphatidylglycerol(16:0/22:6w3); Phosphatidylglycerol(38:6) 		None	None	None	7.864	7.60325	7.36875	8.383	4.3765	7.297	7.4265	4.00475	9.33775	7.8905	6.89325	8.825	8.18	8.169	9.35667	6.7	6.751	8.42275	
813.5517924_MZ	C44H75O10P	Un	1.0	None	None	None	None	Phosphatidylglycerol with formula C44H75O10P	1-Hexadecanoyl-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(16:0/22:6); GPG(16:0/22:6n3); GPG(16:0/22:6w3); GPG(38:6); PG(16:0/22:6); PG(16:0/22:6n3); PG(16:0/22:6w3); PG(38:6); Phosphatidylglycerol(16:0/22:6); Phosphatidylglycerol(16:0/22:6n3); Phosphatidylglycerol(16:0/22:6w3); Phosphatidylglycerol(38:6) 		None	None	None	2.712	5.145	6.796	4.8165	5.596	6.66	3.552	3.329	5.581	3.64733	6.4985	3.688	3.793	5.232	
813.5524074_MZ	C44H75O10P	Un	1.0	None	None	None	None	Phosphatidylglycerol with formula C44H75O10P	1-Hexadecanoyl-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(16:0/22:6); GPG(16:0/22:6n3); GPG(16:0/22:6w3); GPG(38:6); PG(16:0/22:6); PG(16:0/22:6n3); PG(16:0/22:6w3); PG(38:6); Phosphatidylglycerol(16:0/22:6); Phosphatidylglycerol(16:0/22:6n3); Phosphatidylglycerol(16:0/22:6w3); Phosphatidylglycerol(38:6) 		None	None	None	11.0925	10.264	10.8115	10.7577	7.417	11.995	8.805	9.83225	10.8505	10.8658	10.8322	11.4497	10.372	11.1285	10.2063	9.644	9.67275	10.9062	
815.5673584_MZ	C47H94NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylethanolamine with formula C47H94NO7P	1-Lignoceroyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(24:0/18:0); GPEtn(42:0); PE(24:0/18:0); PE(42:0); Phophatidylethanolamine(24:0/18:0); Phophatidylethanolamine(42:0)              		None	None	None	15.811	15.4222	15.091	15.9303	13.3215	16.318	14.1255	14.694	15.5498	15.3953	15.4838	15.793	15.0583	15.493	15.5728	14.3955	13.8588	15.9803	
815.5676234_MZ	C47H94NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylethanolamine with formula C47H94NO7P	1-Lignoceroyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(24:0/18:0); GPEtn(42:0); PE(24:0/18:0); PE(42:0); Phophatidylethanolamine(24:0/18:0); Phophatidylethanolamine(42:0)              		None	None	None	10.7262	8.534	14.087	12.795	6.66975	15.284	10.4052	7.6785	12.4275	11.604	8.729	11.7513	12.6267	11.6652	11.359	11.8217	11.3813	7.866	
816.0692525_MZ	C47H94NO7P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylethanolamine with formula C47H94NO7P	1-Lignoceroyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(24:0/18:0); GPEtn(42:0); PE(24:0/18:0); PE(42:0); Phophatidylethanolamine(24:0/18:0); Phophatidylethanolamine(42:0)              		None	None	None	10.4593	9.82925	9.971	11.2428	7.40933	11.467	8.10325	8.88825	10.6007	10.411	10.4915	10.062	9.7045	10.2642	9.7735	7.65625	7.56825	10.8278	
816.5713025_MZ	C46H75O10P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylglycerol with formula C46H75O10P	1-(9Z; 12Z-Octadecadienoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Linoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(18:2/22:6); GPG(18:2n6/22:6n3); GPG(18:2w6/22:6w3); GPG(40:8); PG(18:2/22:6); PG(18:2n6/22:6n3); PG(18:2w6/22:6w3); PG(40:8); Phosphatidylglycerol(18:2/22:6); Phosphatidylglycerol(18:2n6/22:6n3); Phosphatidylglycerol(18:2w6/22:6w3); Phosphatidylglycerol(40:8) 		None	None	None	3.873	6.299	6.401	5.25	4.865	4.678	3.007	2.7975	6.1475	6.2635	4.686	4.8195	
817.5212863_MZ	C46H75O10P	Un	1.0	None	None	None	None	Phosphatidylglycerol with formula C46H75O10P	1-(9Z; 12Z-Octadecadienoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Linoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(18:2/22:6); GPG(18:2n6/22:6n3); GPG(18:2w6/22:6w3); GPG(40:8); PG(18:2/22:6); PG(18:2n6/22:6n3); PG(18:2w6/22:6w3); PG(40:8); Phosphatidylglycerol(18:2/22:6); Phosphatidylglycerol(18:2n6/22:6n3); Phosphatidylglycerol(18:2w6/22:6w3); Phosphatidylglycerol(40:8) 		None	None	None	4.97533	5.208	4.3265	5.0665	4.36525	4.984	4.195	4.02033	3.755	4.33933	3.82	4.9575	4.459	3.18825	4.67133	4.98533	5.282	4.11325	
817.5739580_MZ	C46H75O10P	Un	1.0	None	None	None	None	Phosphatidylglycerol with formula C46H75O10P	1-(9Z; 12Z-Octadecadienoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Linoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(18:2/22:6); GPG(18:2n6/22:6n3); GPG(18:2w6/22:6w3); GPG(40:8); PG(18:2/22:6); PG(18:2n6/22:6n3); PG(18:2w6/22:6w3); PG(40:8); Phosphatidylglycerol(18:2/22:6); Phosphatidylglycerol(18:2n6/22:6n3); Phosphatidylglycerol(18:2w6/22:6w3); Phosphatidylglycerol(40:8) 		None	None	None	2.318	3.3	4.686	6.399	5.128	5.147	3.591	4.23433	
817.5813606_MZ	C46H75O10P	Un	1.0	None	None	None	None	Phosphatidylglycerol with formula C46H75O10P	1-(9Z; 12Z-Octadecadienoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Linoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(18:2/22:6); GPG(18:2n6/22:6n3); GPG(18:2w6/22:6w3); GPG(40:8); PG(18:2/22:6); PG(18:2n6/22:6n3); PG(18:2w6/22:6w3); PG(40:8); Phosphatidylglycerol(18:2/22:6); Phosphatidylglycerol(18:2n6/22:6n3); Phosphatidylglycerol(18:2w6/22:6w3); Phosphatidylglycerol(40:8) 		None	None	None	3.836	3.878	4.71	5.147	3.46667	1.1315	0.512	2.944	0.073	8.5835	3.8945	8.6095	
819.5592132_MZ	C46H77O10P	Un	1.0	None	None	None	None	Phosphatidylglycerol with formula C46H77O10P	1-(11Z-Octadecenoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Vaccenoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(18:1/22:6); GPG(18:1n7/22:6n3); GPG(18:1w7/22:6w3); GPG(40:7); PG(18:1/22:6); PG(18:1n7/22:6n3); PG(18:1w7/22:6w3); PG(40:7); Phosphatidylglycerol(18:1/22:6); Phosphatidylglycerol(18:1n7/22:6n3); Phosphatidylglycerol(18:1w7/22:6w3); Phosphatidylglycerol(40:7) 		None	None	None	3.6325	3.38133	4.219	3.4625	3.551	3.417	3.948	4.374	2.5845	3.5025	3.74475	3.6795	3.264	4.374	
828.3264734_MZ	C47H72NO8P	Un	1.0	None	None	None	None	Putative assignment. Phosphatidylethanolamine with formula C47H72NO8P	1-Eicosapentaenoyl-2-docosahexaenoyl-sn-glycero-3-phosphoethanolamine; GPEtn(20:5/22:6); GPEtn(20:5n3/22:6n3); GPEtn(20:5w3/22:6w3); GPEtn(42:11); PE(20:5/22:6); PE(20:5n3/22:6n3); PE(20:5w3/22:6w3); PE(42:11); Phophatidylethanolamine(20:5/22:6); Phophatidylethanolamine(20:5n3/22:6n3); Phophatidylethanolamine(20:5w3/22:6w3); Phophatidylethanolamine(42:11)           		None	None	None	4.758	6.4985	3.9935	8.1845	6.258	4.196	3.614	3.958	4.0245	
829.5475875_MZ	C47H72NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylethanolamine with formula C47H72NO8P	1-Eicosapentaenoyl-2-docosahexaenoyl-sn-glycero-3-phosphoethanolamine; GPEtn(20:5/22:6); GPEtn(20:5n3/22:6n3); GPEtn(20:5w3/22:6w3); GPEtn(42:11); PE(20:5/22:6); PE(20:5n3/22:6n3); PE(20:5w3/22:6w3); PE(42:11); Phophatidylethanolamine(20:5/22:6); Phophatidylethanolamine(20:5n3/22:6n3); Phophatidylethanolamine(20:5w3/22:6w3); Phophatidylethanolamine(42:11)           		None	None	None	6.657	5.84075	5.4075	5.268	6.6215	5.90233	5.40167	6.649	5.8975	6.0695	7.72667	5.41025	7.92975	7.57675	6.094	5.288	7.029	
830.3428540_MZ	C48H93NO8_circa	Un	1.0	None	None	None	None	Provisional assignment. Glucosylceramide or Glucosylceramide (d18:1/24:0)	1-O-b-D-Glucopyranosyl-Ceramide; 1-O-beta-delta-Glucopyranosyl-Ceramide; Ganglioside GL1a; Gaucher cerebroside; Glc-beta1->1'Cer; GlcCeramide; Glucocerebroside; Glucosylceramide 		None	None	None	5.818	5.299	9.588	2.178	6.4785	9.8285	8.303	2.027	4.6485	5.64725	5.741	5.024	5.53433	3.052	
830.3443422_MZ	C48H93NO8_circa	Un	1.0	None	None	None	None	Provisional assignment. Glucosylceramide or Glucosylceramide (d18:1/24:0)	1-O-b-D-Glucopyranosyl-Ceramide; 1-O-beta-delta-Glucopyranosyl-Ceramide; Ganglioside GL1a; Gaucher cerebroside; Glc-beta1->1'Cer; GlcCeramide; Glucocerebroside; Glucosylceramide 		None	None	None	1.668	7.4835	3.31	6.654	8.156	6.512	6.335	3.519	3.185	1.502	5.3425	2.124	
831.5619483_MZ	C47H93N2O6P	Un	1.0	None	None	None	None	Putative assignment. Sphingomyelin (d18:1/24:1(15Z)) or SM(d18:1/24:1(15Z)) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SPH has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2 - an enzyme that breaks down sphingomyelin into ceramide has been found to localise exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme Sphingomyelinase, which causes the accumulation of Sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase.	C24:1 Sphingomyelin; N-(15Z-Tetracosenoyl)-sphing-4-enine-1-phosphocholine		None	None	None	5.93975	6.0335	6.991	7.38525	4.5375	4.335	7.575	5.328	8.4335	7.62725	6.04925	7.6775	6.4965	7.77475	9.267	7.66133	6.1185	6.258	
831.5628118_MZ	C47H93N2O6P	Un	1.0	None	None	None	None	Putative assignment. Sphingomyelin (d18:1/24:1(15Z)) or SM(d18:1/24:1(15Z)) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SPH has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2 - an enzyme that breaks down sphingomyelin into ceramide has been found to localise exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme Sphingomyelinase, which causes the accumulation of Sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase.	C24:1 Sphingomyelin; N-(15Z-Tetracosenoyl)-sphing-4-enine-1-phosphocholine		None	None	None	4.9165	5.0415	1.945	4.492	3.805	4.846	6.6205	4.1085	6.537	5.63175	5.69267	5.716	3.6055	5.2905	7.316	3.969	4.975	6.05425	
833.5784849_MZ	C43H79O13P	Un	1.0	None	None	None	None	Phosphatidylinositol with formula C43H79O13P	1-Hexadecanoyl-2-(9Z; 12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(16:0/18:2); Phosphatidylinositol(16:0/18:2n6); Phosphatidylinositol(16:0/18:2w6); Phosphatidylinositol(34:2); PI(16:0/18:2); PI(16:0/18:2n6); PI(16:0/18:2w6); PI(34:2); PIno(16:0/18:2); PIno(16:0/18:2n6); PIno(16:0/18:2w6); PIno(34:2) 		None	None	None	4.7	1.381	4.51367	2.223	4.70367	4.10833	4.223	3.6815	3.46067	8.5035	6.029	8.187	
835.4405065_MZ	C20H28N10O19P4_circa	Un	1.0	None	None	None	None	Provisional assignment. Diadenosine tetraphosphate (AP4A) is a diadenosine polyphosphate. Diadenosine polyphosphates (APnAs, n=3-6) are a family of endogenous vasoactive purine dinucleotides which have been isolated from thrombocytes. APnAs have been demonstrated to be involved in the control of vascular tone as well as the growth of vascular smooth muscle cells and hence, possibly, in atherogenesis. APnAs isolated substances are Ap3A, Ap4A, Ap5A, and Ap6A. APnAs are naturally occurring substances that facilitate tear secretion; they are released from the corneal epithelium, they stimulate tear production and therefore they may be considered as physiological modulators of tear secretion. The APnAs were discovered in the mid-sixties in the course of studies on aminoacyl-tRNA synthetases (aaRS). APnAs have emerged as intracellular and extracellular signalling molecules implicated in the maintenance and regulation of vital cellular functions and become considered as second messengers. Great variety of physiological and pathological effects in mammalian cells was found to be associated with alterations of APnAs. APnAs are polyphosphated nucleotidic substances which are found in the CNS and are known to be released in a calcium-dependent manner from storage vesicles in brain synaptosomes. AP5A is a specific adenylate kinase inhibitor in the hippocampus, decreasing the rate of decomposition of ADP and the formation of ATP; a pathway that influences the availability of purines in the central nervous system. AP4A is the only APnA that can induce a considerable increase in [Ca2+] in endothelial cells, indicating that its vasoactive effects are comparable to the known effects of arginine vasopressin, Angiotensin II, and ATP. AP4A is a ubiquitous ApnA is a signal molecule for DNA replication in mammalian cells. AP4A is a primer for oligoadenylate synthesis catalyzed by interferon-inducible 2-5A synthetase. AP4A is an avid inhibitor of eosinophil-derived neurotoxin (EDN). EDN is a catalytically proficient member of the pancreatic ribonuclease superfamily secreted along with other eosinophil granule proteins during innate host defense responses and various eosinophil-related inflammatory and allergic diseases. The ribonucleolytic activity of EDN is central to its antiviral and neurotoxic activities and possibly to other facets of its biological activity. (PMID: 11212966, 12738682, 11810214, 9607303, 8922753, 9187362, 16401072, 9694344, 9351706, 1953194).	5'; 5'''-Diadenosine tetraphosphate; Adenosine 5'-tetraphosphate;  5'-ester with adenosine; Adenosine-(5')-tetraphospho-(5')-adenosine; Diadenosine 5'; 5'''-P1; P4-tetraphosphate; P1; P4-Di(adenosin-5'-yl)tetraphosphate; P1; P4-Diadenosine-5'-tetraphosphate  		None	None	None	4.287	3.949	3.256	5.95775	4.716	7.03025	5.786	3.735	6.368	5.3695	5.024	4.37333	5.61133	5.35333	
835.5326628_MZ	C20H28N10O19P4_circa	Un	1.0	None	None	None	None	Provisional assignment. Diadenosine tetraphosphate (AP4A) is a diadenosine polyphosphate. Diadenosine polyphosphates (APnAs, n=3-6) are a family of endogenous vasoactive purine dinucleotides which have been isolated from thrombocytes. APnAs have been demonstrated to be involved in the control of vascular tone as well as the growth of vascular smooth muscle cells and hence, possibly, in atherogenesis. APnAs isolated substances are Ap3A, Ap4A, Ap5A, and Ap6A. APnAs are naturally occurring substances that facilitate tear secretion; they are released from the corneal epithelium, they stimulate tear production and therefore they may be considered as physiological modulators of tear secretion. The APnAs were discovered in the mid-sixties in the course of studies on aminoacyl-tRNA synthetases (aaRS). APnAs have emerged as intracellular and extracellular signalling molecules implicated in the maintenance and regulation of vital cellular functions and become considered as second messengers. Great variety of physiological and pathological effects in mammalian cells was found to be associated with alterations of APnAs. APnAs are polyphosphated nucleotidic substances which are found in the CNS and are known to be released in a calcium-dependent manner from storage vesicles in brain synaptosomes. AP5A is a specific adenylate kinase inhibitor in the hippocampus, decreasing the rate of decomposition of ADP and the formation of ATP; a pathway that influences the availability of purines in the central nervous system. AP4A is the only APnA that can induce a considerable increase in [Ca2+] in endothelial cells, indicating that its vasoactive effects are comparable to the known effects of arginine vasopressin, Angiotensin II, and ATP. AP4A is a ubiquitous ApnA is a signal molecule for DNA replication in mammalian cells. AP4A is a primer for oligoadenylate synthesis catalyzed by interferon-inducible 2-5A synthetase. AP4A is an avid inhibitor of eosinophil-derived neurotoxin (EDN). EDN is a catalytically proficient member of the pancreatic ribonuclease superfamily secreted along with other eosinophil granule proteins during innate host defense responses and various eosinophil-related inflammatory and allergic diseases. The ribonucleolytic activity of EDN is central to its antiviral and neurotoxic activities and possibly to other facets of its biological activity. (PMID: 11212966, 12738682, 11810214, 9607303, 8922753, 9187362, 16401072, 9694344, 9351706, 1953194).	5'; 5'''-Diadenosine tetraphosphate; Adenosine 5'-tetraphosphate;  5'-ester with adenosine; Adenosine-(5')-tetraphospho-(5')-adenosine; Diadenosine 5'; 5'''-P1; P4-tetraphosphate; P1; P4-Di(adenosin-5'-yl)tetraphosphate; P1; P4-Diadenosine-5'-tetraphosphate  		None	None	None	0.771	5.193	0.397	6.11	4.82433	5.57567	1.0215	6.818	7.28367	4.74867	6.59333	6.734	5.37275	7.77967	3.68	4.99475	
836.4893718_MZ	C43H83O13P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylinositol (16:0/18:0) or Phosphatidylinositol (18:0/16:0)	1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol); 1-Palmitoyl-2-stearoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(16:0/18:0); Phosphatidylinositol(34:0); PI(16:0/18:0); PI(34:0); PIno(16:0/18:0); PIno(34:0) 		None	None	None	3.69575	4.0585	4.26	3.651	4.115	3.17367	4.40533	3.33325	3.601	4.0425	5.083	3.14	3.30325	4.132	5.033	3.845	4.67225	
837.4525312_MZ	C43H83O13P	Un	1.0	None	None	None	None	Putative assignment. Phosphatidylinositol (16:0/18:0) or Phosphatidylinositol (18:0/16:0)	1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol); 1-Palmitoyl-2-stearoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(16:0/18:0); Phosphatidylinositol(34:0); PI(16:0/18:0); PI(34:0); PIno(16:0/18:0); PIno(34:0) 		None	None	None	5.10733	3.455	3.3335	3.839	5.96567	4.533	7.942	5.61925	9.17775	6.5935	6.551	4.135	7.611	5.23175	5.65033	6.93575	7.32367	7.36375	
839.5572127_MZ	C31H52N2O23_circa	Un	1.0	None	None	None	None	Provisional assignment. Sialyl-Lewis X or 3-Sialyl Lewis	3'-Sialyl Lewis A; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy- D-Glucose; Sialyl Lea tri; Sialyl Lewis a; SLea  		None	None	None	1.436	3.326	1.378	4.60067	5.841	0.965	3.1995	2.285	2.2675	7.814	3.289	5.74767	
841.6205664_MZ	C31H52N2O23_circa	Un	1.0	None	None	None	None	Provisional assignment. Sialyl-Lewis X or 3-Sialyl Lewis	3'-Sialyl Lewis A; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy- D-Glucose; Sialyl Lea tri; Sialyl Lewis a; SLea  		None	None	None	4.75867	5.11675	3.51	4.646	2.823	4.13067	4.46125	3.45167	3.8325	5.06533	4.637	3.75125	3.22633	4.0285	
845.4722703_MZ	C40H54N11O8S_circa	Un	1.0	None	None	None	None	Provisional assignment. NMB acts by binding to its high affinity cell surface receptor, neuromedin B receptor (NMBR). This receptor is a G protein-coupled receptor with seven transmembrane spanning regions, hence the receptor is also denoted as a 7 transmembrane receptor (7-TMR). Upon binding several intracellular signaling pathways are triggered (see Figure 2). Neuromedin B (NMB) is a bombesin-related peptide in mammals. It was originally purified from pig spinal cord, and later shown to be present in human central nervous system and gastrointestinal tract. This structure shows the 4-10 fragment of neuromedin B.	Trp-Ala-Thr-Gly-His-Phe-Met-NH2                 		None	None	None	4.48975	2.871	3.366	4.2875	4.994	7.8805	6.1665	8.88125	6.90367	6.90333	4.4685	7.3605	5.37167	3.29525	7.223	7.30567	6.68675	
847.5578515_MZ	C40H54N11O8S	Un	1.0	None	None	None	None	Putative assignment. NMB acts by binding to its high affinity cell surface receptor, neuromedin B receptor (NMBR). This receptor is a G protein-coupled receptor with seven transmembrane spanning regions, hence the receptor is also denoted as a 7 transmembrane receptor (7-TMR). Upon binding several intracellular signaling pathways are triggered (see Figure 2). Neuromedin B (NMB) is a bombesin-related peptide in mammals. It was originally purified from pig spinal cord, and later shown to be present in human central nervous system and gastrointestinal tract. This structure shows the 4-10 fragment of neuromedin B.	Trp-Ala-Thr-Gly-His-Phe-Met-NH2                 		None	None	None	5.29767	6.006	11.191	5.488	8.2805	8.46325	4.2025	4.385	6.56925	4.4095	3.98	5.9905	6.17367	
847.5617009_MZ	C40H54N11O8S	Un	1.0	None	None	None	None	Putative assignment. NMB acts by binding to its high affinity cell surface receptor, neuromedin B receptor (NMBR). This receptor is a G protein-coupled receptor with seven transmembrane spanning regions, hence the receptor is also denoted as a 7 transmembrane receptor (7-TMR). Upon binding several intracellular signaling pathways are triggered (see Figure 2). Neuromedin B (NMB) is a bombesin-related peptide in mammals. It was originally purified from pig spinal cord, and later shown to be present in human central nervous system and gastrointestinal tract. This structure shows the 4-10 fragment of neuromedin B.	Trp-Ala-Thr-Gly-His-Phe-Met-NH2                 		None	None	None	4.803	3.556	5.7105	4.411	3.395	3.956	4.88033	2.896	6.19725	6.5385	5.1155	5.766	
847.6093431_MZ	C40H54N11O8S	Un	1.0	None	None	None	None	Putative assignment. NMB acts by binding to its high affinity cell surface receptor, neuromedin B receptor (NMBR). This receptor is a G protein-coupled receptor with seven transmembrane spanning regions, hence the receptor is also denoted as a 7 transmembrane receptor (7-TMR). Upon binding several intracellular signaling pathways are triggered (see Figure 2). Neuromedin B (NMB) is a bombesin-related peptide in mammals. It was originally purified from pig spinal cord, and later shown to be present in human central nervous system and gastrointestinal tract. This structure shows the 4-10 fragment of neuromedin B.	Trp-Ala-Thr-Gly-His-Phe-Met-NH2                 		None	None	None	9.482	9.4525	7.484	7.289	7.588	6.749	4.10233	9.1175	7.9045	6.0525	8.571	9.486	5.8365	8.6935	7.936	6.727	6.155	9.2045	
849.5685272_MZ	C49H56FeN4O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Heme A differs from heme B in that a methyl side chain at ring position 8 is oxidized into a formyl group, and one of the vinyl side chains, at ring position 2, has been replaced by an isoprenoid chain. Like heme B, heme A is often attached to the apoprotein (cytochromes or globins) through a coordination bond between the heme iron and a conserved amino acid side-chain. An example of a metalloprotein that contains heme A is cytochrome c oxidase. Both the formyl group and the isoprenoid side chain are thought to play important roles in conservation of the energy of oxygen reduction by cytochrome c oxidase.(Wikipedia).	(SP-4-2)[7-ethenyl-17-formyl-12-[(4E; 8E)-1-hydroxy-5; 9; 13-trimethyl-4; 8; 12-tetradecatrienyl]-3; 8; 13-trimethyl-21H; 23H-porphine-2; 18-dipropanoato(4-)-kappaN21; kappaN22; kappaN23; kappaN24]-Ferrate(2-); Heme a; [SP-4-2-(E; E)]-[7-ethenyl-17-formyl-12-(1-hydroxy-5; 9; 13-trimethyl-4; 8; 12-tetradecatrienyl)-3; 8; 13-trimethyl-21H; 23H-porphine-2; 18-dipropanoato(4-)-N21; N22; N23; N24]-Ferrate(2-)                		None	None	None	3.654	7.232	6.385	6.199	5.47133	6.91825	8.5465	8.04825	5.61567	8.40233	6.814	9.6255	7.99767	5.8855	8.8085	7.24525	
851.4225953_MZ	C49H56FeN4O6	Un	1.0	None	None	None	None	Heme A differs from heme B in that a methyl side chain at ring position 8 is oxidized into a formyl group, and one of the vinyl side chains, at ring position 2, has been replaced by an isoprenoid chain. Like heme B, heme A is often attached to the apoprotein (cytochromes or globins) through a coordination bond between the heme iron and a conserved amino acid side-chain. An example of a metalloprotein that contains heme A is cytochrome c oxidase. Both the formyl group and the isoprenoid side chain are thought to play important roles in conservation of the energy of oxygen reduction by cytochrome c oxidase.(Wikipedia).	(SP-4-2)[7-ethenyl-17-formyl-12-[(4E; 8E)-1-hydroxy-5; 9; 13-trimethyl-4; 8; 12-tetradecatrienyl]-3; 8; 13-trimethyl-21H; 23H-porphine-2; 18-dipropanoato(4-)-kappaN21; kappaN22; kappaN23; kappaN24]-Ferrate(2-); Heme a; [SP-4-2-(E; E)]-[7-ethenyl-17-formyl-12-(1-hydroxy-5; 9; 13-trimethyl-4; 8; 12-tetradecatrienyl)-3; 8; 13-trimethyl-21H; 23H-porphine-2; 18-dipropanoato(4-)-N21; N22; N23; N24]-Ferrate(2-)                		None	None	None	4.97375	4.1285	5.8725	1.352	5.701	6.4635	1.716	4.808	0.548	2.406	7.285	5.777	
851.5457044_MZ	C49H56FeN4O6	Un	1.0	None	None	None	None	Putative assignment. Heme A differs from heme B in that a methyl side chain at ring position 8 is oxidized into a formyl group, and one of the vinyl side chains, at ring position 2, has been replaced by an isoprenoid chain. Like heme B, heme A is often attached to the apoprotein (cytochromes or globins) through a coordination bond between the heme iron and a conserved amino acid side-chain. An example of a metalloprotein that contains heme A is cytochrome c oxidase. Both the formyl group and the isoprenoid side chain are thought to play important roles in conservation of the energy of oxygen reduction by cytochrome c oxidase.(Wikipedia).	(SP-4-2)[7-ethenyl-17-formyl-12-[(4E; 8E)-1-hydroxy-5; 9; 13-trimethyl-4; 8; 12-tetradecatrienyl]-3; 8; 13-trimethyl-21H; 23H-porphine-2; 18-dipropanoato(4-)-kappaN21; kappaN22; kappaN23; kappaN24]-Ferrate(2-); Heme a; [SP-4-2-(E; E)]-[7-ethenyl-17-formyl-12-(1-hydroxy-5; 9; 13-trimethyl-4; 8; 12-tetradecatrienyl)-3; 8; 13-trimethyl-21H; 23H-porphine-2; 18-dipropanoato(4-)-N21; N22; N23; N24]-Ferrate(2-)                		None	None	None	3.042	5.82867	5.603	5.458	3.987	4.5775	3.548	3.547	5.191	5.382	2.919	5.162	3.116	2.8645	3.981	
855.5928078_MZ	C40H44N4O16_circa	Un	1.0	None	None	None	None	Provisional assignment. Uroporphyrinogen III or Uroporphyrinogen I	3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-(8CI)-2; 7; 12; 17-Porphinetetrapropionate; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-(8CI)-2; 7; 12; 17-Porphinetetrapropionic acid; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-21H; 23H-Porphine-2; 7; 12; 17-tetrapropanoate; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-21H; 23H-Porphine-2; 7; 12; 17-tetrapropanoic acid; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 7; 12; 17-tetrapropanoate; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 7; 12; 17-tetrapropanoic acid  		None	None	None	1.525	4.2215	2.369	5.269	3.98125	3.8805	5.1395	1.384	4.7805	2.679	3.6195	5.85133	4.363	
856.0475047_MZ	C40H44N4O16_circa	Un	1.0	None	None	None	None	Provisional assignment. Uroporphyrinogen III or Uroporphyrinogen I	3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-(8CI)-2; 7; 12; 17-Porphinetetrapropionate; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-(8CI)-2; 7; 12; 17-Porphinetetrapropionic acid; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-21H; 23H-Porphine-2; 7; 12; 17-tetrapropanoate; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-21H; 23H-Porphine-2; 7; 12; 17-tetrapropanoic acid; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 7; 12; 17-tetrapropanoate; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 7; 12; 17-tetrapropanoic acid  		None	None	None	3.224	4.314	3.84467	5.94	5.716	5.56775	6.38133	3.262	5.5125	4.725	3.826	6.016	
863.5356105_MZ	C50H92NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C50H92NO8P	1-g-Linolenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; 1-gamma-Linolenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(18:3/24:1); GPCho(18:3n6/24:1n9); GPCho(18:3w6/24:1w9); GPCho(42:4); Lecithin; PC aa C42:4; PC(18:3/24:1); PC(18:3n6/24:1n9); PC(18:3w6/24:1w9); PC(42:4); Phosphatidylcholine(18:3/24:1); Phosphatidylcholine(18:3n6/24:1n9); Phosphatidylcholine(18:3w6/24:1w9); Phosphatidylcholine(42:4)		None	None	None	5.908	4.47667	7.45	6.1315	8.7455	8.90333	4.701	6.556	8.314	1.95	5.56167	7.19	8.205	5.45367	5.303	4.802	
863.5359844_MZ	C50H92NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C50H92NO8P	1-g-Linolenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; 1-gamma-Linolenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(18:3/24:1); GPCho(18:3n6/24:1n9); GPCho(18:3w6/24:1w9); GPCho(42:4); Lecithin; PC aa C42:4; PC(18:3/24:1); PC(18:3n6/24:1n9); PC(18:3w6/24:1w9); PC(42:4); Phosphatidylcholine(18:3/24:1); Phosphatidylcholine(18:3n6/24:1n9); Phosphatidylcholine(18:3w6/24:1w9); Phosphatidylcholine(42:4)		None	None	None	2.124	3.225	3.144	6.277	6.11833	6.0245	5.9215	5.55125	4.133	2.85	4.36	4.9925	2.695	6.243	4.87533	
865.5141465_MZ	C50H92NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C50H92NO8P	1-g-Linolenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; 1-gamma-Linolenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(18:3/24:1); GPCho(18:3n6/24:1n9); GPCho(18:3w6/24:1w9); GPCho(42:4); Lecithin; PC aa C42:4; PC(18:3/24:1); PC(18:3n6/24:1n9); PC(18:3w6/24:1w9); PC(42:4); Phosphatidylcholine(18:3/24:1); Phosphatidylcholine(18:3n6/24:1n9); Phosphatidylcholine(18:3w6/24:1w9); Phosphatidylcholine(42:4)		None	None	None	1.686	3.788	4.6465	7.3585	4.81767	3.94133	5.714	0.089	3.218	0.632	
866.5992217_MZ	C26H42N7O17P3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Methylcrotonyl-CoA or Tiglyl-CoA	3-Methylbut-2-enoyl-CoA; 3-Methylbut-2-enoyl-Coenzyme A; 3-Methylcrotonoyl-CoA; 3-Methylcrotonoyl-Coenzyme A; 3-Methylcrotonyl-CoA; 3-Methylcrotonyl-Coenzyme A; b-Methylcrotonyl-CoA (HMDB01493; b-Methylcrotonyl-Coenzyme A (HMDB01493; beta-Methylcrotonoyl-CoA; beta-Methylcrotonoyl-Coenzyme A; beta-Methylcrotonyl-CoA (HMDB01493; beta-Methylcrotonyl-Coenzyme A (HMDB01493; Dimethylacryloyl-CoA; Dimethylacryloyl-Coenzyme A 		None	None	None	2.321	4.06	6.991	5.1675	4.25567	6.824	6.851	1.471	6.255	7.4045	4.8025	6.276	
867.5218413_MZ	C26H42N7O17P3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Methylcrotonyl-CoA or Tiglyl-CoA	3-Methylbut-2-enoyl-CoA; 3-Methylbut-2-enoyl-Coenzyme A; 3-Methylcrotonoyl-CoA; 3-Methylcrotonoyl-Coenzyme A; 3-Methylcrotonyl-CoA; 3-Methylcrotonyl-Coenzyme A; b-Methylcrotonyl-CoA (HMDB01493; b-Methylcrotonyl-Coenzyme A (HMDB01493; beta-Methylcrotonoyl-CoA; beta-Methylcrotonoyl-Coenzyme A; beta-Methylcrotonyl-CoA (HMDB01493; beta-Methylcrotonyl-Coenzyme A (HMDB01493; Dimethylacryloyl-CoA; Dimethylacryloyl-Coenzyme A 		None	None	None	4.417	1.161	4.428	2.0	4.19675	5.24775	7.421	1.343	1.624	0.13	4.63333	
867.5595266_MZ	C26H42N7O17P3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Methylcrotonyl-CoA or Tiglyl-CoA	3-Methylbut-2-enoyl-CoA; 3-Methylbut-2-enoyl-Coenzyme A; 3-Methylcrotonoyl-CoA; 3-Methylcrotonoyl-Coenzyme A; 3-Methylcrotonyl-CoA; 3-Methylcrotonyl-Coenzyme A; b-Methylcrotonyl-CoA (HMDB01493; b-Methylcrotonyl-Coenzyme A (HMDB01493; beta-Methylcrotonoyl-CoA; beta-Methylcrotonoyl-Coenzyme A; beta-Methylcrotonyl-CoA (HMDB01493; beta-Methylcrotonyl-Coenzyme A (HMDB01493; Dimethylacryloyl-CoA; Dimethylacryloyl-Coenzyme A 		None	None	None	5.988	4.1535	3.444	1.009	1.746	7.59167	5.53875	9.02625	7.155	6.047	3.18467	5.703	5.53567	2.26067	5.1915	8.67333	5.119	
867.5852684_MZ	C26H42N7O17P3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Methylcrotonyl-CoA or Tiglyl-CoA	3-Methylbut-2-enoyl-CoA; 3-Methylbut-2-enoyl-Coenzyme A; 3-Methylcrotonoyl-CoA; 3-Methylcrotonoyl-Coenzyme A; 3-Methylcrotonyl-CoA; 3-Methylcrotonyl-Coenzyme A; b-Methylcrotonyl-CoA (HMDB01493; b-Methylcrotonyl-Coenzyme A (HMDB01493; beta-Methylcrotonoyl-CoA; beta-Methylcrotonoyl-Coenzyme A; beta-Methylcrotonyl-CoA (HMDB01493; beta-Methylcrotonyl-Coenzyme A (HMDB01493; Dimethylacryloyl-CoA; Dimethylacryloyl-Coenzyme A 		None	None	None	6.034	4.21	3.82333	4.50967	6.59475	6.189	3.57267	2.761	4.1775	4.349	5.06	5.10367	6.75033	4.51875	
869.5354905_MZ	C26H42N7O17P3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Methylcrotonyl-CoA or Tiglyl-CoA	3-Methylbut-2-enoyl-CoA; 3-Methylbut-2-enoyl-Coenzyme A; 3-Methylcrotonoyl-CoA; 3-Methylcrotonoyl-Coenzyme A; 3-Methylcrotonyl-CoA; 3-Methylcrotonyl-Coenzyme A; b-Methylcrotonyl-CoA (HMDB01493; b-Methylcrotonyl-Coenzyme A (HMDB01493; beta-Methylcrotonoyl-CoA; beta-Methylcrotonoyl-Coenzyme A; beta-Methylcrotonyl-CoA (HMDB01493; beta-Methylcrotonyl-Coenzyme A (HMDB01493; Dimethylacryloyl-CoA; Dimethylacryloyl-Coenzyme A 		None	None	None	3.994	4.788	6.206	3.564	6.98625	7.027	4.178	3.771	2.749	4.434	5.778	5.317	8.537	
869.5420643_MZ	C26H42N7O17P3S_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-Methylcrotonyl-CoA or Tiglyl-CoA	3-Methylbut-2-enoyl-CoA; 3-Methylbut-2-enoyl-Coenzyme A; 3-Methylcrotonoyl-CoA; 3-Methylcrotonoyl-Coenzyme A; 3-Methylcrotonyl-CoA; 3-Methylcrotonyl-Coenzyme A; b-Methylcrotonyl-CoA (HMDB01493; b-Methylcrotonyl-Coenzyme A (HMDB01493; beta-Methylcrotonoyl-CoA; beta-Methylcrotonoyl-Coenzyme A; beta-Methylcrotonyl-CoA (HMDB01493; beta-Methylcrotonyl-Coenzyme A (HMDB01493; Dimethylacryloyl-CoA; Dimethylacryloyl-Coenzyme A 		None	None	None	2.6115	3.7105	4.75275	5.23275	7.02525	5.1515	5.628	3.234	4.8135	6.354	4.384	5.925	5.84867	4.6365	
873.6094804_MZ	C40H46N4O17_circa	Un	1.0	None	None	None	None	Provisional assignment. Hydroxymethylbilane is a molecule involved in the metabolism of porphyrin. In the third step, it is generated by the enzyme porphobilinogen deaminase , and in the next step the enzyme uroporphyrinogen III synthase converts it into uroporphyrinogen III. -- Wikipedia.	3; 8; 13; 18-Tetrakis(carboxymethyl)-19-(hydroxymethyl)bilane-2; 7; 12; 17-tetrapropanoate; 3; 8; 13; 18-Tetrakis(carboxymethyl)-19-(hydroxymethyl)bilane-2; 7; 12; 17-tetrapropanoic acid; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 22; 23; 24-hexahydro-19-(hydroxymethyl)-21H-Biline-2; 7; 12; 17-tetrapropanoate; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 22; 23; 24-hexahydro-19-(hydroxymethyl)-21H-Biline-2; 7; 12; 17-tetrapropanoic acid; 3-[2-[[4-(2-Carboxyethyl)-5-[[4-(2-carboxyethyl)-5-[[4-(2-carboxyethyl)-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoate; 3-[2-[[4-(2-Carboxyethyl)-5-[[4-(2-carboxyethyl)-5-[[4-(2-carboxyethyl)-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoic acid; Hydroxymethylbilane; Preuroporphyrinogen 		None	None	None	4.801	5.45	3.2195	3.884	3.36167	7.313	4.642	7.84625	5.60475	4.8285	4.523	4.94625	5.3515	5.4255	5.2305	5.89525	5.329	
877.5155184_MZ	C57H98O6	Un	1.0	None	None	None	None	Putative assignment. Triglyceride with formula C57H98O6	1-Palmitoyl-2-palmitoyl-3-docosahexaenoyl-glycerol; TAG(16:0/16:0/22:6); TAG(16:0/16:0/22:6n3); TAG(16:0/16:0/22:6w3); TAG(54:6); TG(16:0/16:0/22:6); TG(16:0/16:0/22:6n3); TG(16:0/16:0/22:6w3); TG(54:6); Tracylglycerol(16:0/16:0/22:6); Tracylglycerol(16:0/16:0/22:6n3); Tracylglycerol(16:0/16:0/22:6w3); Tracylglycerol(54:6); Triacylglycerol; Triglyceride          		None	None	None	2.182	5.901	3.901	5.4905	2.602	3.53233	5.8795	4.72267	6.148	5.5635	4.499	
877.5172129_MZ	C57H98O6	Un	1.0	None	None	None	None	Putative assignment. Triglyceride with formula C57H98O6	1-Palmitoyl-2-palmitoyl-3-docosahexaenoyl-glycerol; TAG(16:0/16:0/22:6); TAG(16:0/16:0/22:6n3); TAG(16:0/16:0/22:6w3); TAG(54:6); TG(16:0/16:0/22:6); TG(16:0/16:0/22:6n3); TG(16:0/16:0/22:6w3); TG(54:6); Tracylglycerol(16:0/16:0/22:6); Tracylglycerol(16:0/16:0/22:6n3); Tracylglycerol(16:0/16:0/22:6w3); Tracylglycerol(54:6); Triacylglycerol; Triglyceride          		None	None	None	3.319	5.232	6.93233	5.8515	2.4845	3.519	3.167	2.97067	2.693	3.361	2.346	2.969	
877.5174094_MZ	C57H98O6	Un	1.0	None	None	None	None	Putative assignment. Triglyceride with formula C57H98O6	1-Palmitoyl-2-palmitoyl-3-docosahexaenoyl-glycerol; TAG(16:0/16:0/22:6); TAG(16:0/16:0/22:6n3); TAG(16:0/16:0/22:6w3); TAG(54:6); TG(16:0/16:0/22:6); TG(16:0/16:0/22:6n3); TG(16:0/16:0/22:6w3); TG(54:6); Tracylglycerol(16:0/16:0/22:6); Tracylglycerol(16:0/16:0/22:6n3); Tracylglycerol(16:0/16:0/22:6w3); Tracylglycerol(54:6); Triacylglycerol; Triglyceride          		None	None	None	6.323	4.53525	4.593	3.80867	3.1415	5.0645	5.27167	3.65233	4.597	5.74967	5.565	4.873	5.65533	6.064	
877.5708293_MZ	C57H98O6	Un	1.0	None	None	None	None	Putative assignment. Triglyceride with formula C57H98O6	1-Palmitoyl-2-palmitoyl-3-docosahexaenoyl-glycerol; TAG(16:0/16:0/22:6); TAG(16:0/16:0/22:6n3); TAG(16:0/16:0/22:6w3); TAG(54:6); TG(16:0/16:0/22:6); TG(16:0/16:0/22:6n3); TG(16:0/16:0/22:6w3); TG(54:6); Tracylglycerol(16:0/16:0/22:6); Tracylglycerol(16:0/16:0/22:6n3); Tracylglycerol(16:0/16:0/22:6w3); Tracylglycerol(54:6); Triacylglycerol; Triglyceride          		None	None	None	2.161	0.871	3.089	2.479	4.80367	4.8015	5.605	2.631	4.03	5.747	3.5605	3.855	3.392	3.27075	
879.5207451_MZ	C57H100O6	Un	1.0	None	None	None	None	Putative assignment. Triglyceride with formula C57H100O6	1-Palmitoyl-2-oleoyl-3-arachidonoyl-glycerol; TAG(16:0/18:1/20:4); TAG(16:0/18:1n9/20:4n6); TAG(16:0/18:1w9/20:4w6); TAG(54:5); TG(16:0/18:1/20:4); TG(16:0/18:1n9/20:4n6); TG(16:0/18:1w9/20:4w6); TG(54:5); Tracylglycerol(16:0/18:1/20:4); Tracylglycerol(16:0/18:1n9/20:4n6); Tracylglycerol(16:0/18:1w9/20:4w6); Tracylglycerol(54:5); Triacylglycerol; Triglyceride          		None	None	None	4.291	4.26825	5.922	6.96125	6.57425	3.082	8.5515	5.3685	5.815	5.12575	3.0225	4.6155	8.057	2.87	4.752	3.177	5.91267	4.47725	
879.5278216_MZ	C57H100O6	Un	1.0	None	None	None	None	Putative assignment. Triglyceride with formula C57H100O6	1-Palmitoyl-2-oleoyl-3-arachidonoyl-glycerol; TAG(16:0/18:1/20:4); TAG(16:0/18:1n9/20:4n6); TAG(16:0/18:1w9/20:4w6); TAG(54:5); TG(16:0/18:1/20:4); TG(16:0/18:1n9/20:4n6); TG(16:0/18:1w9/20:4w6); TG(54:5); Tracylglycerol(16:0/18:1/20:4); Tracylglycerol(16:0/18:1n9/20:4n6); Tracylglycerol(16:0/18:1w9/20:4w6); Tracylglycerol(54:5); Triacylglycerol; Triglyceride          		None	None	None	4.61167	5.77667	5.555	9.739	3.65	5.5245	1.785	1.498	
879.5290613_MZ	C57H100O6	Un	1.0	None	None	None	None	Putative assignment. Triglyceride with formula C57H100O6	1-Palmitoyl-2-oleoyl-3-arachidonoyl-glycerol; TAG(16:0/18:1/20:4); TAG(16:0/18:1n9/20:4n6); TAG(16:0/18:1w9/20:4w6); TAG(54:5); TG(16:0/18:1/20:4); TG(16:0/18:1n9/20:4n6); TG(16:0/18:1w9/20:4w6); TG(54:5); Tracylglycerol(16:0/18:1/20:4); Tracylglycerol(16:0/18:1n9/20:4n6); Tracylglycerol(16:0/18:1w9/20:4w6); Tracylglycerol(54:5); Triacylglycerol; Triglyceride          		None	None	None	5.06175	7.6135	7.24075	7.97325	6.98275	6.726	7.68533	4.56333	9.1345	8.608	5.243	8.2675	8.48925	6.7825	7.32767	8.29833	8.84475	5.11333	
879.5302882_MZ	C57H100O6	Un	1.0	None	None	None	None	Putative assignment. Triglyceride with formula C57H100O6	1-Palmitoyl-2-oleoyl-3-arachidonoyl-glycerol; TAG(16:0/18:1/20:4); TAG(16:0/18:1n9/20:4n6); TAG(16:0/18:1w9/20:4w6); TAG(54:5); TG(16:0/18:1/20:4); TG(16:0/18:1n9/20:4n6); TG(16:0/18:1w9/20:4w6); TG(54:5); Tracylglycerol(16:0/18:1/20:4); Tracylglycerol(16:0/18:1n9/20:4n6); Tracylglycerol(16:0/18:1w9/20:4w6); Tracylglycerol(54:5); Triacylglycerol; Triglyceride          		None	None	None	9.331	9.7165	6.47967	8.31567	9.08367	6.424	5.09575	6.54633	8.41475	6.5285	7.33425	6.315	7.29	8.43967	8.041	7.398	9.138	7.41975	
881.4848748_MZ	C57H102O6_circa	Un	1.0	None	None	None	None	Provisional assignment. Triglyceride with formula C57H102O6	1-Palmitoyl-2-stearoyl-3-arachidonoyl-glycerol; TAG(16:0/18:0/20:4); TAG(16:0/18:0/20:4n6); TAG(16:0/18:0/20:4w6); TAG(54:4); TG(16:0/18:0/20:4); TG(16:0/18:0/20:4n6); TG(16:0/18:0/20:4w6); TG(54:4); Tracylglycerol(16:0/18:0/20:4); Tracylglycerol(16:0/18:0/20:4n6); Tracylglycerol(16:0/18:0/20:4w6); Tracylglycerol(54:4); Triacylglycerol; Triglyceride          		None	None	None	4.941	4.836	9.186	4.77567	2.871	3.855	3.872	8.335	6.438	3.69	2.83475	8.492	7.35067	
881.5598023_MZ	C57H102O6	Un	1.0	None	None	None	None	Putative assignment. Triglyceride with formula C57H102O6	1-Palmitoyl-2-stearoyl-3-arachidonoyl-glycerol; TAG(16:0/18:0/20:4); TAG(16:0/18:0/20:4n6); TAG(16:0/18:0/20:4w6); TAG(54:4); TG(16:0/18:0/20:4); TG(16:0/18:0/20:4n6); TG(16:0/18:0/20:4w6); TG(54:4); Tracylglycerol(16:0/18:0/20:4); Tracylglycerol(16:0/18:0/20:4n6); Tracylglycerol(16:0/18:0/20:4w6); Tracylglycerol(54:4); Triacylglycerol; Triglyceride          		None	None	None	4.807	3.8365	4.372	4.805	5.6545	5.62533	8.5405	5.87467	3.93733	5.767	5.0795	6.809	6.2415	6.36267	4.70875	
891.4938700_MZ	C48H93NO11S_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-O-Sulfogalactosylceramide is an acidic, sulfated glycosphingolipid, often known as sulfatide. This lipid occurs in membranes of various cell types, but is found in particularly high concentrations in myelin where it constitutes 3-4% of total membrane lipids. This lipid is synthesized primarily in the oligodendrocytes in the central nervous system. Accumulation of this lipid in the lysosomes is a characteristic of metachromatic leukodystrophy, a lysosomal storage disease caused by the deficiency of arylsulfatase A. Alterations in sulfatide metabolism, trafficking, and homeostasis are present in the earliest clinically recognizable stages of Alzheimer's disease. Cerebrosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Cerebrosides have a single sugar group linked to ceramide. The most common are galactocerebrosides (containing galactose), the least common are glucocerebrosides (containing glucose). Galactocerebrosides are found predominantly in neuronal cell membranes. In contrast glucocerebrosides are not normally found in membranes. Instead, they are typically intermediates in the synthesis or degradation of more complex glycosphingolipids. Galactocerebrosides are synthesized from ceramide and UDP-galactose. Excess lysosomal accumulation of glucocerebrosides is found in Gaucher disease. Sulfatides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Sulfatides are the sulfuric acid esters of galactocerebrosides. They are synthesized from galactocerebrosides and activated sulfate, 3'-phosphoadenosine 5'-phosphosulfate (PAPS).	3'-O-Sulphogalactosylceramide; 3-O-Sulfo-beta-D-galactosylceramide; 3-O-Sulfo-beta-delta-galactosylceramide; 3-O-Sulfogalactosylceramide; 3-O-Sulphogalactosylceramide; Cerebroside 3-sulfate; Cerebroside 3-sulphate; Galactosylceramide-sulfate; Galactosylceramide-sulphate; Galactosylceramidesulfate; Galactosylceramidesulphate; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; Sulfatide; Sulfatide (d18:1/24:0); [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide        		None	None	None	6.633	3.6285	5.63275	5.61833	5.3935	5.781	4.367	6.06075	6.024	6.21175	5.506	8.848	6.2775	5.8485	4.4065	5.7305	5.41133	
893.5092809_MZ	C48H93NO11S_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-O-Sulfogalactosylceramide is an acidic, sulfated glycosphingolipid, often known as sulfatide. This lipid occurs in membranes of various cell types, but is found in particularly high concentrations in myelin where it constitutes 3-4% of total membrane lipids. This lipid is synthesized primarily in the oligodendrocytes in the central nervous system. Accumulation of this lipid in the lysosomes is a characteristic of metachromatic leukodystrophy, a lysosomal storage disease caused by the deficiency of arylsulfatase A. Alterations in sulfatide metabolism, trafficking, and homeostasis are present in the earliest clinically recognizable stages of Alzheimer's disease. Cerebrosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Cerebrosides have a single sugar group linked to ceramide. The most common are galactocerebrosides (containing galactose), the least common are glucocerebrosides (containing glucose). Galactocerebrosides are found predominantly in neuronal cell membranes. In contrast glucocerebrosides are not normally found in membranes. Instead, they are typically intermediates in the synthesis or degradation of more complex glycosphingolipids. Galactocerebrosides are synthesized from ceramide and UDP-galactose. Excess lysosomal accumulation of glucocerebrosides is found in Gaucher disease. Sulfatides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Sulfatides are the sulfuric acid esters of galactocerebrosides. They are synthesized from galactocerebrosides and activated sulfate, 3'-phosphoadenosine 5'-phosphosulfate (PAPS).	3'-O-Sulphogalactosylceramide; 3-O-Sulfo-beta-D-galactosylceramide; 3-O-Sulfo-beta-delta-galactosylceramide; 3-O-Sulfogalactosylceramide; 3-O-Sulphogalactosylceramide; Cerebroside 3-sulfate; Cerebroside 3-sulphate; Galactosylceramide-sulfate; Galactosylceramide-sulphate; Galactosylceramidesulfate; Galactosylceramidesulphate; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; Sulfatide; Sulfatide (d18:1/24:0); [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide        		None	None	None	11.5498	11.6892	11.1325	12.0037	11.63	11.322	10.7718	11.1665	11.9078	11.8267	11.4552	11.0285	12.0503	11.537	11.1945	10.8465	11.3763	11.3092	
893.5103918_MZ	C48H93NO11S_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-O-Sulfogalactosylceramide is an acidic, sulfated glycosphingolipid, often known as sulfatide. This lipid occurs in membranes of various cell types, but is found in particularly high concentrations in myelin where it constitutes 3-4% of total membrane lipids. This lipid is synthesized primarily in the oligodendrocytes in the central nervous system. Accumulation of this lipid in the lysosomes is a characteristic of metachromatic leukodystrophy, a lysosomal storage disease caused by the deficiency of arylsulfatase A. Alterations in sulfatide metabolism, trafficking, and homeostasis are present in the earliest clinically recognizable stages of Alzheimer's disease. Cerebrosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Cerebrosides have a single sugar group linked to ceramide. The most common are galactocerebrosides (containing galactose), the least common are glucocerebrosides (containing glucose). Galactocerebrosides are found predominantly in neuronal cell membranes. In contrast glucocerebrosides are not normally found in membranes. Instead, they are typically intermediates in the synthesis or degradation of more complex glycosphingolipids. Galactocerebrosides are synthesized from ceramide and UDP-galactose. Excess lysosomal accumulation of glucocerebrosides is found in Gaucher disease. Sulfatides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Sulfatides are the sulfuric acid esters of galactocerebrosides. They are synthesized from galactocerebrosides and activated sulfate, 3'-phosphoadenosine 5'-phosphosulfate (PAPS).	3'-O-Sulphogalactosylceramide; 3-O-Sulfo-beta-D-galactosylceramide; 3-O-Sulfo-beta-delta-galactosylceramide; 3-O-Sulfogalactosylceramide; 3-O-Sulphogalactosylceramide; Cerebroside 3-sulfate; Cerebroside 3-sulphate; Galactosylceramide-sulfate; Galactosylceramide-sulphate; Galactosylceramidesulfate; Galactosylceramidesulphate; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; Sulfatide; Sulfatide (d18:1/24:0); [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide        		None	None	None	6.5415	5.31833	5.331	7.54233	3.174	5.826	2.843	5.0685	8.23025	7.8755	7.0685	7.8255	8.29833	9.4085	3.728	8.8305	7.0485	
895.5257963_MZ	C44H80O13P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylglycerol Phosphate with formula C44H80O13P2	1-Palmitoyl-2-adrenoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate); 3-Sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid; PGP(16:0/22:4); PGP(16:0/22:4n6); PGP(16:0/22:4w6); PGP(38:4)  		None	None	None	9.096	9.3775	9.17525	11.4087	7.7845	4.378	7.85075	4.344	7.70775	8.08767	7.10967	6.08	12.1253	9.18033	11.3585	10.8	9.54925	10.344	
895.5911377_MZ	C44H80O13P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylglycerol Phosphate with formula C44H80O13P2	1-Palmitoyl-2-adrenoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate); 3-Sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid; PGP(16:0/22:4); PGP(16:0/22:4n6); PGP(16:0/22:4w6); PGP(38:4)  		None	None	None	5.463	2.671	2.727	2.767	2.92967	6.643	5.8305	4.37567	7.049	5.0125	6.606	3.83	3.3915	7.915	
905.3926189_MZ	C48H89NO13_circa	Un	1.0	None	None	None	None	Provisional assignment. Galabiosylceramide (d18:1/9Z-18:1) or Lactosyceramide (d18:1/18:1(9Z))	1-O-(4-O-alpha-D-Galactopyranosyl-beta-D-galactopyranosyl)-Ceramide; 1-O-(4-O-alpha-delta-Galactopyranosyl-beta-delta-galactopyranosyl)-Ceramide; Digalactosylceramide; Gal-alpha1->4Gal-beta1->1'Cer		None	None	None	5.38625	6.014	6.947	7.057	5.6985	6.5965	5.746	5.5175	5.93975	5.3415	6.27367	6.62925	7.0315	5.957	6.42567	3.085	
909.4797663_MZ	C49H83O13P	Un	1.0	None	None	None	None	Phosphatidylinositol with formula C49H83O13P	1-Octadecanoyl-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(18:0/22:6); Phosphatidylinositol(18:0/22:6n3); Phosphatidylinositol(18:0/22:6w3); Phosphatidylinositol(40:6); PI(18:0/22:6); PI(18:0/22:6n3); PI(18:0/22:6w3); PI(40:6); PIno(18:0/22:6); PIno(18:0/22:6n3); PIno(18:0/22:6w3); PIno(40:6) 		None	None	None	2.701	5.0605	5.4005	2.023	7.618	2.606	7.56	4.133	0.072	3.221	6.722	
909.6072942_MZ	C49H83O13P	Un	1.0	None	None	None	None	Phosphatidylinositol with formula C49H83O13P	1-Octadecanoyl-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(18:0/22:6); Phosphatidylinositol(18:0/22:6n3); Phosphatidylinositol(18:0/22:6w3); Phosphatidylinositol(40:6); PI(18:0/22:6); PI(18:0/22:6n3); PI(18:0/22:6w3); PI(40:6); PIno(18:0/22:6); PIno(18:0/22:6n3); PIno(18:0/22:6w3); PIno(40:6) 		None	None	None	4.916	1.96733	5.382	5.7755	3.226	3.29633	5.368	4.94475	3.14575	3.0865	3.264	2.285	6.5545	1.134	4.9825	3.84733	
911.4436442_MZ	C49H85O13P	Un	1.0	None	None	None	None	Putative assignment. Phosphatidylinositol with formula C49H85O13P	1-Octadecanoyl-2-(4Z; 7Z; 10Z; 13Z; 16Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Octadecanoyl-2-(7Z; 10Z; 13Z; 16Z; 19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Stearoyl-2-docosapentaenoyl-sn-glycero-3-phosphoinositol; 1-Stearoyl-2-osbondoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(18:0/22:5); Phosphatidylinositol(18:0/22:5n6); Phosphatidylinositol(18:0/22:5w6); Phosphatidylinositol(40:5); PI(18:0/22:5); PI(18:0/22:5n6); PI(18:0/22:5w6); PI(40:5); PIno(18:0/22:5); PIno(18:0/22:5n6); PIno(18:0/22:5w6); PIno(40:5)		None	None	None	5.4075	7.286	11.0375	9.441	7.747	9.117	12.9595	7.276	8.56433	7.06725	7.291	10.624	10.054	6.1055	12.287	9.175	
911.5181368_MZ	C49H85O13P	Un	1.0	None	None	None	None	Phosphatidylinositol with formula C49H85O13P	1-Octadecanoyl-2-(4Z; 7Z; 10Z; 13Z; 16Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Octadecanoyl-2-(7Z; 10Z; 13Z; 16Z; 19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Stearoyl-2-docosapentaenoyl-sn-glycero-3-phosphoinositol; 1-Stearoyl-2-osbondoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(18:0/22:5); Phosphatidylinositol(18:0/22:5n6); Phosphatidylinositol(18:0/22:5w6); Phosphatidylinositol(40:5); PI(18:0/22:5); PI(18:0/22:5n6); PI(18:0/22:5w6); PI(40:5); PIno(18:0/22:5); PIno(18:0/22:5n6); PIno(18:0/22:5w6); PIno(40:5)		None	None	None	5.236	5.062	3.2435	8.574	3.372	6.44475	4.6965	4.247	3.265	4.152	6.529	3.738	3.434	
911.5804995_MZ	C49H85O13P	Un	1.0	None	None	None	None	Phosphatidylinositol with formula C49H85O13P	1-Octadecanoyl-2-(4Z; 7Z; 10Z; 13Z; 16Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Octadecanoyl-2-(7Z; 10Z; 13Z; 16Z; 19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Stearoyl-2-docosapentaenoyl-sn-glycero-3-phosphoinositol; 1-Stearoyl-2-osbondoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(18:0/22:5); Phosphatidylinositol(18:0/22:5n6); Phosphatidylinositol(18:0/22:5w6); Phosphatidylinositol(40:5); PI(18:0/22:5); PI(18:0/22:5n6); PI(18:0/22:5w6); PI(40:5); PIno(18:0/22:5); PIno(18:0/22:5n6); PIno(18:0/22:5w6); PIno(40:5)		None	None	None	4.504	3.8665	5.61733	4.634	7.037	3.744	4.57267	5.43	4.06	6.755	4.224	4.754	4.51533	4.06	
912.3660908_MZ	C52H96NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C52H96NO8P	1-Meadoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(20:3/24:1); GPCho(20:3n9/24:1n9); GPCho(20:3w9/24:1w9); GPCho(44:4); Lecithin; PC(20:3/24:1); PC(20:3n9/24:1n9); PC(20:3w9/24:1w9); PC(44:4); Phosphatidylcholine(20:3/24:1); Phosphatidylcholine(20:3n9/24:1n9); Phosphatidylcholine(20:3w9/24:1w9); Phosphatidylcholine(44:4) 		None	None	None	2.871	3.31	2.871	7.253	3.708	3.226	2.8655	3.5755	6.849	3.0895	
913.5895629_MZ	C52H96NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C52H96NO8P	1-Meadoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(20:3/24:1); GPCho(20:3n9/24:1n9); GPCho(20:3w9/24:1w9); GPCho(44:4); Lecithin; PC(20:3/24:1); PC(20:3n9/24:1n9); PC(20:3w9/24:1w9); PC(44:4); Phosphatidylcholine(20:3/24:1); Phosphatidylcholine(20:3n9/24:1n9); Phosphatidylcholine(20:3w9/24:1w9); Phosphatidylcholine(44:4) 		None	None	None	3.951	2.429	2.949	6.48467	2.2165	7.6225	4.2925	5.11367	0.694	4.517	4.869	3.598	2.953	4.191	5.68	
919.5644813_MZ	C50H95NO11S_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-O-Sulfogalactosylceramide is an acidic, sulfated glycosphingolipid, often known as sulfatide. This lipid occurs in membranes of various cell types, but is found in particularly high concentrations in myelin where it constitutes 3-4% of total membrane lipids. This lipid is synthesized primarily in the oligodendrocytes in the central nervous system. Accumulation of this lipid in the lysosomes is a characteristic of metachromatic leukodystrophy, a lysosomal storage disease caused by the deficiency of arylsulfatase A. Alterations in sulfatide metabolism, trafficking, and homeostasis are present in the earliest clinically recognizable stages of Alzheimer's disease.Cerebrosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Cerebrosides have a single sugar group linked to ceramide. The most common are galactocerebrosides (containing galactose), the least common are glucocerebrosides (containing glucose). Galactocerebrosides are found predominantly in neuronal cell membranes. In contrast glucocerebrosides are not normally found in membranes. Instead, they are typically intermediates in the synthesis or degradation of more complex glycosphingolipids. Galactocerebrosides are synthesized from ceramide and UDP-galactose. Excess lysosomal accumulation of glucocerebrosides is found in Gaucher disease. Sulfatides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Sulfatides are the sulfuric acid esters of galactocerebrosides. They are synthesized from galactocerebrosides and activated sulfate, 3'-phosphoadenosine 5'-phosphosulfate (PAPS).	3'-O-Sulphogalactosylceramide; 3-O-Sulfo-beta-D-galactosylceramide; 3-O-Sulfo-beta-delta-galactosylceramide; 3-O-Sulfogalactosylceramide; Cerebroside 3-sulfate; Cerebroside 3-sulphate; Galactosylceramide-sulfate; Galactosylceramide-sulphate; Galactosylceramidesulfate; Galactosylceramidesulphate; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-17-Hexacosenamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-17-Hexacosenamide; Sulfatide; Sulfatide (d18:1/26:1(17Z)); [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-17-Hexcacosenamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-17-Hexcacosenamide		None	None	None	5.787	6.07	4.389	3.385	3.795	6.6655	4.0275	7.4515	5.28725	4.6895	2.579	4.97067	5.84333	2.6415	7.515	5.914	
923.3575078_MZ	C50H95NO11S_circa	Un	1.0	None	None	None	None	Provisional assignment. 3-O-Sulfogalactosylceramide is an acidic, sulfated glycosphingolipid, often known as sulfatide. This lipid occurs in membranes of various cell types, but is found in particularly high concentrations in myelin where it constitutes 3-4% of total membrane lipids. This lipid is synthesized primarily in the oligodendrocytes in the central nervous system. Accumulation of this lipid in the lysosomes is a characteristic of metachromatic leukodystrophy, a lysosomal storage disease caused by the deficiency of arylsulfatase A. Alterations in sulfatide metabolism, trafficking, and homeostasis are present in the earliest clinically recognizable stages of Alzheimer's disease.Cerebrosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Cerebrosides have a single sugar group linked to ceramide. The most common are galactocerebrosides (containing galactose), the least common are glucocerebrosides (containing glucose). Galactocerebrosides are found predominantly in neuronal cell membranes. In contrast glucocerebrosides are not normally found in membranes. Instead, they are typically intermediates in the synthesis or degradation of more complex glycosphingolipids. Galactocerebrosides are synthesized from ceramide and UDP-galactose. Excess lysosomal accumulation of glucocerebrosides is found in Gaucher disease. Sulfatides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Sulfatides are the sulfuric acid esters of galactocerebrosides. They are synthesized from galactocerebrosides and activated sulfate, 3'-phosphoadenosine 5'-phosphosulfate (PAPS).	3'-O-Sulphogalactosylceramide; 3-O-Sulfo-beta-D-galactosylceramide; 3-O-Sulfo-beta-delta-galactosylceramide; 3-O-Sulfogalactosylceramide; Cerebroside 3-sulfate; Cerebroside 3-sulphate; Galactosylceramide-sulfate; Galactosylceramide-sulphate; Galactosylceramidesulfate; Galactosylceramidesulphate; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-17-Hexacosenamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-17-Hexacosenamide; Sulfatide; Sulfatide (d18:1/26:1(17Z)); [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-17-Hexcacosenamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-17-Hexcacosenamide		None	None	None	4.118	4.061	6.213	2.726	2.427	2.684	3.641	4.047	3.002	3.022	2.86	3.052	
931.6520544_MZ	C20H29N10O23P5_circa	Un	1.0	None	None	None	None	Provisional assignment. Guanosine pentaphosphate adenosine is a dinucleoside polyphosphate. Dinucleoside polyphosphates are an interesting group of signalling molecules that control numerous physiological functions. Diadenosine compounds, with a backbone of anything from two to seven phosphates, are known to occur naturally. Some of them have been isolated from cerebral nerve terminals and, acting via nucleoside (P1), nucleotide (P2), or dinucleotide receptors, can affect central nervous system function. Many of them have been isolated from human blood platelet secretory granules and are potentially involved in haemostatic mechanisms and peripheral control of vascular tone. Many visceral organs respond to the application of adenine dinucleotides and, although they act on receptors in the periphery that can be mainly defined as either P1 or P2, evidence is now accumulating for discrete dinucleotide receptors. In the periphery, adenine dinucleotides can be potent agonists, with diverse functions, causing contraction or relaxation of smooth muscle. Many P2X receptor proteins and P2Y receptors have been cloned and adenine dinucleotides have a variable pharmacological profile at these receptors and may be useful tools for characterising subtypes of P2X and P2Y receptors. Many extracellular roles of diadenosine polyphosphates are emerging as yet increasingly important, natural ligands for a plethora of structurally diverse mononucleotide and dinucleotide receptors. (PMID: 12772275, 7767329).	P1-(5'-Adenosyl)-P5-(5'-guanosyl) pentaphosphate                 		None	None	None	3.6195	2.955	7.089	4.817	7.7835	4.09533	5.10533	4.173	5.075	5.104	6.328	
933.6679928_MZ	C53H104NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylethanolamine with formula C53H104NO8P	1-Lignoceroyl-2-nervonoyl-sn-glycero-3-phosphoethanolamine; GPEtn(24:0/24:1); GPEtn(24:0/24:1n9); GPEtn(24:0/24:1w9); GPEtn(48:1); PE(24:0/24:1); PE(24:0/24:1n9); PE(24:0/24:1w9); PE(48:1); Phophatidylethanolamine(24:0/24:1); Phophatidylethanolamine(24:0/24:1n9); Phophatidylethanolamine(24:0/24:1w9); Phophatidylethanolamine(48:1)           		None	None	None	5.80425	5.32033	4.176	4.424	6.361	6.418	7.94067	10.847	6.57325	8.02033	6.045	6.46575	5.163	3.472	6.443	8.874	5.30875	
934.3396442_MZ	C54H94NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C54H94NO8P	1-Docosahexaenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(22:6/24:1); GPCho(22:6n3/24:1n9); GPCho(22:6w3/24:1w9); GPCho(46:7); Lecithin; PC(22:6/24:1); PC(22:6n3/24:1n9); PC(22:6w3/24:1w9); PC(46:7); Phosphatidylcholine(22:6/24:1); Phosphatidylcholine(22:6n3/24:1n9); Phosphatidylcholine(22:6w3/24:1w9); Phosphatidylcholine(46:7) 		None	None	None	2.879	4.7575	4.836	5.42	2.6555	5.18	6.1	5.214	4.6125	2.297	3.029	4.4035	5.866	4.437	2.409	3.908	
937.5762276_MZ	C54H96NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C54H96NO8P	1-Docosapentaenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; 1-Osbondoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(22:5/24:1); GPCho(22:5n6/24:1n9); GPCho(22:5w6/24:1w9); GPCho(46:6); Lecithin; PC(22:5/24:1); PC(22:5n6/24:1n9); PC(22:5w6/24:1w9); PC(46:6); Phosphatidylcholine(22:5/24:1); Phosphatidylcholine(22:5n6/24:1n9); Phosphatidylcholine(22:5w6/24:1w9); Phosphatidylcholine(46:6)          		None	None	None	5.75233	6.5175	3.986	4.74225	4.4135	5.7955	7.042	5.82867	5.31533	5.864	6.7875	5.35225	1.734	2.564	5.841	5.05767	5.853	
945.5116483_MZ	C54H104NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylcholine with formula C54H104NO8P	1-Erucoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(22:1/24:1); GPCho(22:1n9/24:1n9); GPCho(22:1w9/24:1w9); GPCho(46:2); Lecithin; PC(22:1/24:1); PC(22:1n9/24:1n9); PC(22:1w9/24:1w9); PC(46:2); Phosphatidylcholine(22:1/24:1); Phosphatidylcholine(22:1n9/24:1n9); Phosphatidylcholine(22:1w9/24:1w9); Phosphatidylcholine(46:2) 		None	None	None	0.865	7.9605	11.087	2.909	3.84233	0.723	2.843	4.562	2.192	3.655	1.854	2.175	1.931	
971.4519426_MZ	C47H88O16P2_circa	Un	1.0	None	None	None	None	Provisional assignment. Phosphatidylinositol Phosphate with formula C47H88O16P2	1-Hexadecanoyl-2-(13Z; 16Z-docosadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate); 1-Palmitoyl-2-docosadienoyl-sn-glycero-3-phosphoinositol-phosphate; 1-Phosphatidyl-1D-myo-inositol-4-phosphate; Phosphatidylinositol Phosphate(16:0/22:2); Phosphatidylinositol Phosphate(16:0/22:2n6); Phosphatidylinositol Phosphate(16:0/22:2w6); Phosphatidylinositol Phosphate(38:2); PIP(16:0/22:2); PIP(16:0/22:2n6); PIP(16:0/22:2w6); PIP(38:2); PIP[3'](16:0/22:2(13Z; 16Z))  		None	None	None	4.86	6.244	2.893	6.1425	1.98	3.46867	7.4555	5.994	7.212	6.3365	
973.4646059_MZ	C40H53N11O18_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Methyltetrahydropteroylpentaglutamate is a naturally occurring folate coenzyme; binds to an inhibits glyxine N-methyltransferase to regulate the availability of methyl groups in the liver (Journal of Biological Chemistry 264 (16): 9638-9642 JUN 5 1989 ).	5-Me-Thf(glu)5; 5-Methyltetrahydropteroylpentaglutamate; 5-Methyltetrahydropteroylpentaglutamic acid                		None	None	None	3.787	1.719	7.43025	6.9325	4.709	5.063	5.607	7.39575	
975.4804049_MZ	C40H53N11O18_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Methyltetrahydropteroylpentaglutamate is a naturally occurring folate coenzyme; binds to an inhibits glyxine N-methyltransferase to regulate the availability of methyl groups in the liver (Journal of Biological Chemistry 264 (16): 9638-9642 JUN 5 1989 ).	5-Me-Thf(glu)5; 5-Methyltetrahydropteroylpentaglutamate; 5-Methyltetrahydropteroylpentaglutamic acid                		None	None	None	5.918	4.0735	4.6475	7.2615	8.926	4.8445	6.56175	7.19525	6.34125	9.133	3.693	
975.4820227_MZ	C40H53N11O18_circa	Un	1.0	None	None	None	None	Provisional assignment. 5-Methyltetrahydropteroylpentaglutamate is a naturally occurring folate coenzyme; binds to an inhibits glyxine N-methyltransferase to regulate the availability of methyl groups in the liver (Journal of Biological Chemistry 264 (16): 9638-9642 JUN 5 1989 ).	5-Me-Thf(glu)5; 5-Methyltetrahydropteroylpentaglutamate; 5-Methyltetrahydropteroylpentaglutamic acid                		None	None	None	9.933	10.7622	8.72275	10.5875	10.7692	8.65	10.175	7.7865	10.8387	11.0393	9.6575	11.5317	9.7465	11.2955	9.48367	11.1003	9.82	
977.4718967_MZ	C56H112NO8P_circa	Un	1.0	None	None	None	None	Provisional assignment. PC(24:0/24:0) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(24:0/24:0), in particular, consists of two chains of lignoceric acid at the C-1 and C-2 positions. The lignoceric acid moieties are derived from groundnut oil. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC.	1; 2-Dilignoceroyl-rac-glycero-3-phosphocholine; GPCho(24:0/24:0); GPCho(48:0); Lecithin; PC(24:0/24:0); PC(48:0); Phosphatidylcholine(24:0/24:0); Phosphatidylcholine(48:0) 		None	None	None	3.91733	2.641	6.90733	8.886	3.59867	7.355	1.615	5.5015	8.194	3.0345	6.49333	4.2885	4.77467	5.66033	
992.5097263_MZ	C35H58N7O17P3S	Un	1.0	None	None	None	None	Putative assignment. 5-cis-8-cis-Tetradecadienoyl-CoA or (2S,6R,10R)-Trimethyl-hendecanoyl-CoA	5Z; 8Z-Tetradecadienoyl-CoA; 5Z; 8Z-Tetradecadienoyl-Coenzyme A; cis; cis-5; 8-Tetradecadienoyl-CoA; cis; cis-5; 8-Tetradecadienoyl-Coenzime A; cis; cis-5; 8-Tetradecadienoyl-Coenzyme A; cis; cis-Myristo-5; 8-dienoyl-CoA; cis; cis-Myristo-5; 8-dienoyl-Coenzyme A; cis; cis-Tetradeca-5; 8-dienoyl-CoA; cis; cis-Tetradeca-5; 8-dienoyl-Coenzyme A; S-(5Z; 8Z)-5; 8-Tetradecadienoate; S-(5Z; 8Z)-5; 8-Tetradecadienoate CoA; S-(5Z; 8Z)-5; 8-Tetradecadienoate Coenzyme A; S-(5Z; 8Z)-5; 8-Tetradecadienoic acid; S-(5Z; 8Z)-Tetradecadienoyl-CoA; S-(5Z; 8Z)-Tetradecadienoyl-Coenzyme A; Tetradeca-5Z; 8Z-dienoyl-CoA; Tetradeca-5Z; 8Z-dienoyl-Coenzyme A         		None	None	None	7.17833	7.1535	5.48167	6.04325	6.8015	4.7115	7.09633	6.8425	7.05225	6.78925	6.1345	7.82825	8.01967	8.1725	4.67967	6.90525	6.681