##########################################################################################################################################################################################################################
Database Name: RTI_RCMRC_BXD_Fecal_Metabolites_LFD_Aug14_Log2_**
GeneNetwork Accession Number: GN715
For more information regarding this data set please visit: http://www.genenetwork.org/webqtl/main.py?FormID=sharinginfo&GN_AccessionId=715

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).

Usage Conditions and Limitations:
Data sets that have been incorporated in the GeneNetwork belong to individuals, groups, and companies listed in the Status and Contacts page. 
Many data sets are still being generated and analyzed, and the data contributors have often agreed to remove protection and let other investigators view, share, and analyze data. 
We request that those of you analyzing these data and preparing publications do your best of acknowledge the original data sources. 
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. 
If your work relies heavily on the GeneNetwork please consider acknowledging the grants that provide substantial support for this project (see bottom of all web pages). 
Please review the annotated References for relevant citations. For further details on use and citation of data in papers please read the section below on Academic, educational, and not-for-profit institutional use.

The Standard Disclaimers of Warranties.
The University of Tennessee (UT), its trustees, directors, officers, employees, and affiliates make no representation and extend no warranties of any kind,
either express or implied, including warranties of correctness, accuracy, fitness for a particular purpose, merchantability, validity of patent rights claims (issued or pending),
the absence of latent or other defects, whether or not discoverable. In no event shall UT or its trustees, directors, officers, employees, or affiliates be liable for incidental or consequential damages of any kind,
including economic damage or injury to property and lost profits, regardless of whether UT, its trustees, directors, officers, employees, and affiliates shall be advised, shall have other reason to know,
or in fact shall know of the possibility of the foregoing.

Disclaimer.
The data providers make no guarantees or warranties as to the accuracy or completeness of or results to be obtained from accessing and using information from The GeneNetwork.
We will not be liable to any user or anyone else for any inaccuracy, error or omission, regardless of cause, in the data contained in The GeneNetwork databases or any resulting damages.
In addition, the data providers do not warrant that the databases will meet your requirements, be uninterrupted, or error-free.
Data providers expressly exclude and disclaim all expressed and implied warranties of merchantability and fitness for a particular purpose.
Data providers shall not be responsible for any damage or loss of any kind arising out of or related to your use of the databases,including without limitation data loss or corruption, regardless of whether such liability is based in tort, contract, or otherwise.

##########################################################################################################################################################################################################################

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	5.3	4.81	7.51	4.79	5.965	6.9	5.955	5.64	4.925	4.45	5.89	6.14	6.34	6.09	5.69	6.18	6.17	5.81	
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	5.38	5.36	7.5	5.42	6.145	7.29	5.86	5.89	5.205	4.655	5.855	6.175	6.3	6.175	5.545	6.925	6.18	5.55	
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	3.645	4.67	4.07	3.57	3.71	3.0	2.245	3.255	1.715	2.85	3.3	4.275	3.145	3.69	1.86	4.71	2.365	
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	8.97	8.4	10.67	8.49	9.17	10.29	8.995	8.98	8.315	7.9	8.91	9.385	9.45	9.225	8.7	9.995	9.4	8.74	
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	3.275	4.99	3.54	2.81	4.89	4.15	5.73	4.495	2.32	4.635	4.83	2.32	3.12	5.895	6.015	3.53	3.845	
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	1.785	1.52	4.005	2.39	2.68	2.425	2.61	0.99	1.56	2.44	4.36	3.55	2.865	3.09	3.305	2.96	2.8	
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	3.585	2.42	5.47	2.11	3.78	5.31	4.125	4.07	2.72	2.935	3.75	4.505	4.135	4.09	3.37	5.045	4.47	3.595	
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	2.785	6.025	2.83	4.15	4.79	3.53	3.855	5.4	5.61	5.87	6.055	6.01	5.785	
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	1.835	3.22	2.88	4.9	4.04	3.16	3.69	3.88	2.01	2.93	4.09	5.17	4.17	5.18	
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	11.215	11.08	13.635	11.13	11.935	13.17	11.88	11.635	11.06	10.36	11.57	12.17	12.16	12.03	11.38	12.695	12.16	11.365	
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	2.565	3.285	2.93	2.42	4.585	4.525	2.425	2.305	3.775	2.14	2.325	3.715	6.05	4.415	
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	2.35	4.0	1.83	3.605	5.58	0.21	1.37	2.94	2.035	3.9	
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	3.89	3.815	4.085	4.47	4.45	4.925	4.12	4.21	3.275	5.26	4.155	4.395	5.95	3.23	5.43	5.7	
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	5.295	6.965	5.9	4.235	4.43	6.95	5.72	5.36	4.11	6.7	4.495	2.745	4.625	7.175	4.285	5.5	4.795	
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	1.68	2.185	4.7	2.79	3.26	2.57	2.41	1.895	1.395	2.72	3.175	2.95	3.2	2.315	3.815	3.28	2.885	
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	5.69	5.085	7.645	5.29	5.97	7.16	6.1	5.83	5.285	4.255	5.905	6.205	6.22	6.195	5.515	6.775	6.28	5.72	
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	5.055	4.525	7.135	4.7	5.385	6.82	5.545	5.105	4.695	4.155	5.25	5.805	5.595	5.585	4.86	6.41	5.8	4.99	
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	4.63	4.095	6.905	4.48	5.59	5.77	5.555	5.55	4.75	3.95	5.01	5.27	5.975	5.755	6.29	6.095	5.19	6.18	
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	11.545	10.31	11.155	10.4	10.81	12.46	9.28	10.785	9.99	10.235	9.905	11.445	10.735	10.095	9.965	12.045	9.88	9.85	
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	4.785	2.95	4.34	3.84	2.735	2.2	6.965	4.735	4.625	2.96	3.72	3.04	2.685	3.48	4.245	2.22	0.26	4.825	
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	8.79	6.9	7.97	7.0	7.45	9.45	6.03	7.91	6.545	7.255	6.65	8.505	7.495	6.81	6.815	9.05	6.37	6.6	
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	3.325	1.63	2.325	2.2	2.42	3.62	1.09	2.755	2.49	2.095	1.685	3.295	3.335	2.175	1.29	4.43	2.03	1.265	
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	12.17	11.375	11.895	11.53	11.745	13.14	10.48	11.405	11.075	10.97	10.78	12.07	11.62	11.03	10.855	12.65	11.15	10.86	
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	4.905	2.7	3.25	2.08	2.34	4.8	3.2	3.895	2.13	3.77	2.615	3.82	3.495	3.72	4.23	4.3	2.96	1.995	
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	5.335	6.91	7.44	6.79	7.145	7.9	7.5	7.535	6.3	4.14	6.12	5.185	5.64	6.405	7.575	5.81	6.54	7.04	
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	6.44	6.835	6.665	7.22	6.17	6.92	6.88	7.18	5.58	5.115	5.8	5.735	5.905	5.965	7.305	6.175	6.78	7.025	
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	5.78	5.04	3.69	5.63	3.11	5.29	3.54	5.54	4.64	4.59	4.46	5.285	4.645	5.135	3.47	5.485	1.66	4.365	
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	6.63	5.905	5.99	7.42	3.31	6.21	5.555	6.45	5.015	5.455	4.735	5.9	6.005	5.305	7.125	6.645	3.45	6.53	
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	4.11	2.63	3.645	1.68	2.685	3.71	2.36	3.655	1.975	2.94	2.67	4.08	3.425	2.47	2.88	4.49	2.32	2.775	
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	8.89	7.86	8.64	8.12	8.425	9.98	6.875	8.07	7.48	7.525	7.455	8.78	8.16	7.56	7.47	9.415	7.48	7.29	
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	5.95	3.24	6.12	6.085	2.37	5.935	6.46	5.82	6.18	7.36	3.27	6.47	5.985	8.635	6.5	7.885	
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	3.7	3.825	4.665	4.6	2.9	4.045	4.635	5.415	4.01	4.17	4.49	4.66	4.055	4.715	3.385	4.06	5.055	
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	5.265	5.075	7.415	5.36	6.16	7.01	6.01	5.615	5.185	4.76	5.71	6.115	6.515	6.19	5.81	6.13	6.14	5.89	
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	2.23	4.245	1.63	3.88	3.63	1.33	3.545	2.815	2.69	3.43	4.88	2.875	3.51	3.365	
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	7.845	7.655	9.975	7.84	8.64	9.66	8.52	8.13	7.555	7.145	8.325	8.605	8.98	8.66	8.2	8.65	8.74	8.255	
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	10.535	8.765	9.73	8.85	9.195	11.18	7.655	9.755	8.52	9.3	8.605	10.425	9.535	8.965	8.65	11.09	8.16	8.525	
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	6.265	5.705	4.985	5.06	4.63	7.02	4.405	5.35	4.965	4.715	4.6	6.53	4.43	4.45	3.805	7.125	4.0	4.27	
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	6.665	5.975	8.02	6.12	6.71	7.87	6.335	6.305	5.99	5.67	6.24	7.055	6.85	6.57	6.03	7.555	6.64	6.19	
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	4.155	5.215	2.05	3.34	4.77	5.795	3.105	2.22	5.08	2.715	7.545	4.45	
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	4.56	3.995	5.15	4.97	3.14	5.18	6.32	4.61	5.39	5.02	5.175	3.855	4.755	4.515	5.45	2.43	3.66	5.375	
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	3.195	5.365	4.515	5.39	4.96	4.99	3.785	4.76	4.875	4.93	4.78	4.385	5.89	5.285	4.895	3.705	5.58	4.86	
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	4.68	7.85	6.21	7.58	7.735	6.36	7.14	8.315	7.5	7.335	8.33	6.455	7.48	8.435	9.205	5.96	7.93	8.735	
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	5.03	3.775	8.68	3.4	1.915	4.24	4.28	4.165	2.645	3.71	5.32	2.505	4.985	4.17	4.61	7.75	5.15	
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	4.825	7.08	2.05	3.51	6.99	4.945	3.55	4.15	2.835	0.88	6.17	0.83	2.73	4.39	5.46	1.795	
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	6.105	9.645	6.84	9.93	9.72	8.64	7.655	8.985	9.23	9.1	9.285	8.335	9.915	9.395	9.235	7.72	9.54	9.32	
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	6.335	2.16	8.545	3.42	3.1	8.7	6.68	5.275	1.71	3.25	2.98	7.175	3.37	2.36	3.1	7.755	2.55	
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	4.935	2.94	3.99	2.01	3.09	6.11	1.895	4.24	2.8	3.83	3.095	4.67	3.935	3.525	2.175	5.495	2.57	2.915	
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	6.155	5.84	4.755	5.64	5.375	7.59	4.5	6.71	6.485	4.53	5.63	6.995	5.07	4.765	6.1	8.26	4.99	4.625	
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	5.665	6.47	5.25	6.4	6.575	3.87	7.03	7.97	6.28	6.145	7.97	5.655	6.81	7.365	9.26	3.28	7.18	8.425	
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	9.985	2.29	6.405	2.74	2.945	3.73	2.49	3.565	1.62	4.03	3.445	4.23	3.365	3.18	2.97	2.18	2.92	3.29	
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	1.42	5.58	2.54	1.07	1.59	5.53	5.38	2.605	4.76	1.85	1.44	
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	3.585	4.16	7.31	1.92	5.085	6.05	6.665	5.325	3.605	3.77	5.605	6.11	4.545	6.045	6.49	6.205	5.63	5.74	
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	2.68	2.89	3.08	2.11	3.45	3.1	2.2	3.15	3.86	4.68	3.595	1.9	2.76	4.69	4.145	3.185	5.81	
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	2.975	4.99	2.37	5.44	6.105	1.225	3.65	5.075	5.97	3.88	1.885	5.51	5.57	6.685	
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	5.885	5.44	5.885	6.07	3.86	6.22	4.925	5.91	4.63	4.865	4.23	5.865	5.68	5.425	7.065	6.075	3.59	6.12	
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	6.1	6.38	6.375	6.68	5.99	6.13	6.185	6.705	5.095	4.91	5.745	5.745	5.78	5.705	6.965	6.135	6.16	6.785	
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	6.43	5.31	5.5	6.05	3.175	6.49	4.11	6.515	4.925	4.91	5.81	5.83	5.255	5.52	5.725	6.26	4.04	5.735	
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	3.57	7.19	8.23	6.76	6.81	8.14	7.555	8.97	7.87	6.045	7.92	8.005	6.035	6.805	9.17	9.225	6.77	7.305	
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	3.97	2.2	4.945	2.68	2.08	4.71	4.625	3.19	1.4	5.52	4.37	7.425	4.415	
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	4.28	3.07	5.095	3.32	3.365	4.68	3.415	3.51	3.185	1.635	2.875	4.235	3.26	3.215	2.13	4.45	3.85	2.495	
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	10.37	9.74	11.85	9.77	10.49	11.54	10.175	10.185	9.635	9.305	10.155	10.695	10.67	10.425	9.975	11.225	10.59	9.985	
119.0499454_MZ	C8H8O	Un	1.0	None	None	None	None	4-Hydroxystyrene or Phenylacetaldehyde	#N/A		None	None	None	5.565	3.77	6.79	2.66	4.2	5.84	7.285	5.725	2.525	3.78	4.41	5.26	3.61	
119.0871618_MZ	C8H8O_circa	Un	1.0	None	None	None	None	Provisional assignment. 4-Hydroxystyrene or Phenylacetaldehyde	#N/A		None	None	None	6.89	5.33	3.975	7.12	4.8	7.0	3.635	7.22	6.49	6.045	7.025	6.315	5.565	6.705	7.365	5.08	5.84	6.395	
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	4.645	3.085	3.61	3.24	2.155	5.06	4.255	3.43	3.315	2.18	2.66	4.27	1.7	2.555	3.805	4.705	2.94	3.03	
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	13.165	12.935	15.465	13.09	13.77	14.79	13.75	13.34	12.875	12.145	13.375	13.895	13.95	13.77	13.195	14.36	14.1	13.27	
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	2.37	5.75	2.09	3.485	2.52	1.0	2.905	5.37	3.295	3.885	2.765	3.695	4.3	4.75	
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	8.66	7.855	8.46	7.96	8.3	9.7	6.855	8.01	7.595	7.475	7.27	8.76	8.3	7.475	7.575	9.23	7.49	7.325	
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	4.595	5.19	4.255	5.67	4.12	5.37	6.535	7.1	4.855	5.085	7.265	3.935	5.05	4.21	8.23	4.185	2.8	7.44	
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	6.67	4.83	6.52	3.61	7.595	8.44	6.38	5.845	6.44	5.14	4.745	6.285	5.705	5.75	5.69	7.09	5.63	5.125	
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	6.11	2.925	4.855	5.55	4.8	6.87	3.8	5.325	4.235	5.33	4.26	5.705	4.59	4.21	4.365	6.905	3.64	4.17	
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	8.08	6.095	8.455	7.43	4.345	7.83	7.51	8.155	5.445	5.675	7.205	6.8	3.405	5.875	7.7	5.805	3.97	6.635	
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	5.69	4.14	6.575	2.41	6.9	8.82	6.29	5.555	3.955	5.45	5.1	7.37	7.78	6.205	4.85	7.705	6.75	5.65	
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	8.44	6.355	9.845	5.82	7.28	8.88	10.345	8.92	3.315	6.12	5.215	7.525	2.85	7.425	8.465	4.47	5.675	
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	6.785	3.12	3.675	3.58	5.075	2.765	4.325	4.12	2.88	3.59	3.58	7.175	
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	4.645	4.465	4.285	3.89	4.665	2.92	5.275	5.895	4.575	4.685	5.815	3.675	4.83	4.965	7.25	2.42	5.37	6.75	
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	6.14	1.46	7.66	2.06	4.69	2.0	4.84	5.465	4.68	3.295	6.775	5.27	4.36	3.345	6.45	2.51	3.31	
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	7.255	5.08	6.28	5.68	5.405	7.82	4.785	6.195	5.1	6.1	4.895	6.075	6.09	5.68	5.105	7.345	5.05	6.165	
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	6.235	4.42	4.825	3.78	3.81	6.76	4.0	5.645	4.3	5.4	3.96	6.015	4.165	5.035	4.595	6.815	1.28	4.205	
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	7.515	6.84	7.4	6.62	6.75	8.61	5.915	6.645	6.115	6.005	5.735	7.76	6.355	6.09	6.025	8.185	5.92	5.335	
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	7.425	6.59	7.1	6.58	6.905	8.32	5.075	6.795	6.035	5.89	6.115	7.3	6.935	5.905	5.91	8.11	6.07	6.01	
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	0.02	5.575	6.08	5.67	2.51	5.045	5.14	6.07	5.46	0.1	6.37	4.36	5.45	5.14	6.24	
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	10.505	11.185	10.84	11.52	11.53	11.16	10.305	10.775	11.025	10.805	11.325	10.42	11.905	10.58	11.49	10.235	11.77	11.795	
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	5.82	6.815	6.7	6.87	7.13	8.61	5.785	6.755	6.575	6.615	6.195	7.78	6.88	6.43	6.21	8.185	6.28	6.525	
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	5.9	7.26	4.005	7.3	6.885	3.82	5.64	7.0	6.545	6.705	7.88	4.325	6.745	7.735	8.385	2.59	7.17	8.085	
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	7.58	6.21	7.19	6.24	5.46	5.99	9.275	7.315	6.965	5.665	6.335	6.155	5.505	6.11	7.08	5.47	4.54	7.39	
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	4.725	3.885	4.935	3.8	2.695	8.63	5.84	4.815	2.75	5.02	2.67	1.865	3.77	6.51	6.38	
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	10.135	9.21	9.875	9.4	9.655	11.15	8.1	9.35	8.845	8.765	8.655	10.06	9.565	8.735	8.745	10.585	8.81	8.63	
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	4.135	6.24	4.445	5.04	8.81	6.04	7.38	8.28	6.685	7.01	8.345	5.17	8.45	8.78	9.16	4.26	8.92	8.895	
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	3.935	2.27	4.705	4.05	3.075	4.72	3.395	3.415	3.125	2.905	3.62	3.275	4.065	3.345	3.955	4.015	3.73	3.34	
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	4.405	5.36	3.375	5.27	0.24	3.66	2.73	5.145	5.06	5.425	3.07	4.165	3.1	1.43	7.46	1.08	0.16	5.295	
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	7.67	7.08	7.305	7.61	8.885	8.05	6.97	7.89	7.415	7.675	7.985	6.925	8.975	8.03	8.075	6.355	8.66	7.865	
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	7.045	4.695	9.64	5.22	6.105	8.75	7.375	5.855	5.475	5.25	5.015	8.215	4.405	5.69	5.72	8.015	4.29	5.135	
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	8.26	9.89	7.795	10.18	9.885	8.18	7.13	8.645	9.065	9.435	9.475	8.105	9.91	9.74	9.13	6.79	9.71	9.44	
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	12.24	10.9	11.72	11.02	11.39	13.08	9.905	11.45	10.61	10.95	10.545	12.11	11.41	10.73	10.6	12.705	10.47	10.465	
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	6.275	7.45	6.41	5.94	7.09	6.21	7.135	5.59	4.475	6.89	5.85	6.075	5.54	7.375	5.375	6.74	7.005	
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	6.265	5.0	5.27	4.62	5.62	7.04	4.01	5.475	4.745	5.13	4.15	5.86	5.26	5.255	4.655	6.56	4.98	4.67	
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	4.285	2.35	2.49	2.22	2.845	2.1	3.67	1.97	1.89	3.29	1.38	2.66	1.015	4.05	0.85	1.63	4.235	
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	9.34	8.4	6.43	8.46	8.605	7.32	9.18	10.18	8.26	8.24	10.035	7.755	8.8	9.615	11.205	5.75	9.29	10.5	
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	9.58	8.965	7.2	8.98	9.07	7.68	9.66	10.47	8.68	8.38	10.405	8.135	9.28	9.965	11.715	6.33	9.86	10.81	
129.0925169_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	2.85	6.01	2.69	6.08	5.68	2.945	5.45	2.44	0.95	
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	1.43	1.69	1.87	0.525	2.4	1.17	2.23	1.61	4.47	2.46	3.08	
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	1.81	1.58	1.25	2.09	4.53	1.47	2.45	1.89	3.55	4.555	
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	5.66	6.39	6.145	6.77	7.01	7.69	5.245	5.66	6.375	5.79	6.24	7.485	7.02	5.1	5.83	7.485	6.88	5.915	
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	5.94	6.025	7.205	6.91	6.215	6.35	5.91	5.89	6.325	6.2	6.92	6.775	6.84	6.35	5.83	6.535	6.69	6.28	
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	6.23	3.45	6.07	4.54	4.54	4.925	5.92	4.35	3.395	4.44	3.94	3.59	3.455	5.635	2.48	3.55	4.28	
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	8.525	8.39	8.365	8.22	8.72	8.83	7.77	8.285	8.28	7.475	7.965	7.51	8.41	7.59	8.18	7.685	7.09	8.655	
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	6.705	7.605	9.9	7.22	7.97	8.59	9.59	8.95	7.525	6.78	9.0	8.245	7.95	9.125	9.69	8.71	8.83	9.08	
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	2.895	3.415	5.415	4.23	1.88	4.96	4.035	3.28	4.14	2.22	1.49	4.425	3.27	3.485	3.86	4.0	5.02	
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	5.08	3.585	4.155	5.33	1.475	5.69	3.45	5.29	4.355	4.15	4.735	5.02	3.795	4.785	4.46	4.925	4.245	
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	5.3	5.905	5.48	6.46	4.7	4.92	5.385	5.615	5.08	4.3	4.83	4.56	5.11	4.905	4.405	4.84	6.02	5.905	
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	8.82	8.665	10.19	8.94	9.395	10.15	8.97	9.355	8.415	8.805	8.9	9.325	9.67	9.275	9.035	9.81	9.29	9.125	
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	5.22	5.79	8.44	5.25	3.935	7.775	6.6	5.44	1.975	6.99	5.08	4.97	7.405	9.86	5.35	3.74	6.01	
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	6.445	4.94	7.69	4.29	5.185	7.41	5.79	5.64	5.315	4.0	5.38	6.33	5.555	5.77	5.185	6.965	5.27	4.7	
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	3.3	2.31	4.31	3.26	2.95	4.18	3.87	3.55	3.35	2.505	4.19	2.525	3.26	3.055	5.155	4.28	4.92	
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	11.79	11.62	14.205	11.68	12.47	13.71	12.435	12.195	11.595	10.92	12.125	12.735	12.695	12.57	11.925	13.235	12.68	11.92	
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	6.815	9.735	7.28	9.78	8.875	8.06	9.42	9.9	10.255	9.415	11.205	8.325	9.96	10.305	11.36	7.55	10.87	10.68	
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	5.08	5.99	4.215	6.47	3.1	4.22	5.8	5.59	5.385	5.985	6.38	4.85	4.82	5.92	6.325	1.025	4.58	6.225	
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	11.135	10.935	13.165	11.21	11.805	12.76	11.72	11.32	10.83	10.425	11.525	11.79	12.17	11.82	11.56	11.805	11.95	11.565	
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	4.165	2.375	3.195	1.75	2.895	4.31	2.54	3.62	3.15	3.545	2.495	4.5	3.055	2.76	3.015	4.76	2.79	1.505	
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	6.36	3.8	5.69	4.06	3.895	6.15	6.74	5.64	5.725	5.485	4.98	5.935	3.92	5.23	5.33	5.855	4.12	5.5	
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	4.31	3.2	6.24	2.8	4.88	6.07	4.42	3.37	6.0	3.815	5.42	5.06	6.145	6.725	3.33	2.83	3.295	
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	5.1	2.74	0.55	6.45	0.05	5.315	
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	2.875	3.29	0.0	1.7	6.51	5.15	2.47	1.285	1.695	2.3	4.64	6.56	7.765	2.735	2.7	7.51	2.305	
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	6.645	5.72	6.42	6.14	6.025	7.65	4.765	5.885	5.365	5.25	5.285	6.685	5.935	5.355	5.345	7.17	5.42	5.145	
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	8.025	7.325	7.395	7.15	7.67	8.93	5.855	7.06	6.735	6.38	6.275	7.785	7.255	6.4	6.735	8.28	6.8	6.45	
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	9.07	8.065	8.795	8.21	8.45	10.05	7.0	8.32	7.695	7.645	7.545	8.94	8.41	7.64	7.625	9.51	7.67	7.465	
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	9.315	7.945	9.28	9.275	8.38	9.37	9.585	9.065	8.83	10.015	7.45	9.055	9.765	10.895	7.46	9.47	10.36	
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	7.395	7.98	8.65	5.665	6.52	0.03	7.825	7.195	1.63	7.995	2.185	2.56	3.415	4.76	8.225	
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	6.18	4.06	6.125	3.98	4.56	5.725	3.155	3.125	4.075	3.06	2.44	3.25	6.23	3.65	3.68	4.675	
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	3.9	2.055	4.09	1.9	4.22	4.545	3.14	4.365	3.645	3.615	2.11	3.515	3.745	2.205	
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	6.37	7.365	10.07	7.97	6.14	7.9	6.92	6.185	9.055	5.48	6.505	9.73	7.615	6.69	9.655	10.195	7.37	5.385	
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	10.99	10.765	13.13	10.86	11.54	12.6	11.535	11.16	10.745	9.865	11.23	11.63	11.775	11.65	11.0	12.105	11.86	11.155	
136.0774856_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	1.34	1.48	2.24	0.66	2.74	3.27	3.95	5.68	
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	9.45	8.64	9.335	8.51	8.71	10.48	7.715	8.465	7.945	7.785	7.655	9.585	8.27	7.975	7.925	9.97	7.79	7.335	
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	6.095	3.54	8.3	3.46	2.16	5.32	4.23	5.965	2.96	3.47	3.87	3.715	1.03	2.52	6.395	3.255	2.81	3.68	
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	3.925	1.975	4.59	3.02	4.225	5.58	2.82	3.62	1.59	1.69	7.205	1.08	4.52	
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	4.125	2.545	5.075	4.805	6.4	6.055	3.885	3.985	2.14	2.4	3.85	3.6	5.115	5.205	3.35	3.6	
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	6.5	13.21	12.445	13.47	13.465	12.85	12.1	12.295	12.81	12.405	13.025	11.74	13.64	12.935	13.03	11.65	13.55	13.165	
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	6.995	6.725	11.39	8.51	8.655	9.85	6.995	8.98	6.535	9.22	7.2	9.705	6.695	6.395	8.665	9.535	5.47	8.945	
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	6.835	8.51	8.53	8.82	7.41	8.52	6.595	9.505	6.55	7.47	7.76	6.945	7.42	7.025	8.045	6.875	6.79	8.175	
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	3.375	2.54	3.22	2.93	2.34	2.485	4.78	2.73	2.75	3.535	3.57	2.705	3.255	4.47	3.01	3.77	3.645	
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	6.08	8.29	4.12	7.195	5.79	2.65	4.2	3.71	4.36	
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	6.645	5.095	7.565	4.64	6.39	7.16	5.55	5.855	4.575	4.655	4.26	5.66	4.845	4.045	5.95	4.265	3.33	4.665	
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	3.91	2.85	5.185	2.935	2.675	3.345	2.175	3.055	2.57	3.73	2.89	1.365	2.565	2.74	1.09	1.09	
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	3.59	3.055	4.96	3.75	2.135	2.67	2.29	1.95	3.01	4.125	3.165	4.35	4.305	4.825	3.78	3.65	
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	3.72	6.37	2.34	5.02	3.215	2.52	3.005	3.01	4.01	0.75	2.59	2.92	2.5	3.455	
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	8.925	7.84	8.41	7.71	7.825	8.9	8.185	8.9	7.08	7.325	8.375	8.43	7.185	7.775	9.17	8.98	7.48	8.205	
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	3.845	5.06	4.26	4.175	3.415	4.0	3.41	3.23	4.375	3.73	4.175	4.86	5.165	5.435	5.67	4.61	
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	5.69	5.02	5.725	5.4	4.375	5.57	5.65	5.95	4.35	3.78	5.11	4.33	3.285	3.325	6.91	3.66	3.42	5.35	
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	4.215	5.38	3.05	5.08	5.59	5.02	2.895	4.555	4.63	4.645	4.37	3.9	3.965	5.35	4.66	4.195	4.35	5.735	
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	3.33	4.355	5.27	3.935	5.25	1.5	3.265	4.425	4.655	3.515	3.61	5.915	6.305	3.18	5.4	6.06	4.38	
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	2.14	3.495	1.6	1.8	2.08	1.925	2.355	2.27	2.585	0.95	4.97	2.62	2.51	
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	10.745	9.81	10.95	9.39	11.785	12.32	10.435	9.87	10.525	9.475	9.36	10.23	10.2	10.025	10.18	11.04	9.99	9.75	
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	7.815	6.79	6.32	6.19	6.49	6.92	8.63	7.44	6.96	5.405	6.685	6.325	5.185	6.035	6.975	4.61	4.34	6.895	
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	5.605	6.425	0.78	6.61	6.315	5.47	1.925	5.565	6.2	3.465	6.835	2.255	2.765	5.59	6.5	5.73	5.71	6.535	
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	3.625	3.45	7.18	4.06	3.03	2.43	1.4	1.605	5.38	3.74	2.825	5.17	3.675	3.975	4.56	6.97	3.54	4.22	
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	13.12	12.065	12.805	12.17	12.49	14.08	11.075	12.38	11.735	11.785	11.595	13.035	12.44	11.74	11.66	13.605	11.66	11.52	
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	1.74	3.655	2.23	6.82	5.82	4.705	4.045	3.575	2.855	4.03	5.55	6.515	5.63	1.8	6.575	
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	2.58	3.385	4.16	5.83	4.105	3.89	4.35	3.735	2.67	2.94	4.05	5.415	5.46	5.85	
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	5.145	4.205	4.56	4.27	3.995	5.145	5.54	4.715	4.025	5.975	3.95	4.475	4.625	7.105	2.82	5.11	6.9	
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	6.23	6.355	6.42	7.21	3.82	7.28	7.14	5.25	4.905	7.015	4.185	3.11	5.625	7.865	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	8.755	7.845	4.555	7.04	4.945	4.47	4.08	6.2	7.745	6.945	5.47	3.82	5.625	6.61	6.585	3.435	6.56	7.135	
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	5.325	4.525	6.27	3.0	3.87	4.27	5.71	5.66	4.585	3.895	4.485	3.225	4.47	3.61	5.28	2.96	3.83	5.205	
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	5.11	5.49	6.09	5.96	3.915	2.23	5.84	5.79	5.675	4.49	5.76	3.575	4.955	5.0	6.075	4.22	4.77	5.73	
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	5.615	6.35	6.565	5.92	6.105	4.14	5.045	5.365	5.79	5.32	6.375	4.675	6.325	6.885	6.89	2.56	3.55	5.54	
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	3.895	5.655	4.22	4.26	4.05	2.385	3.77	2.925	2.095	2.56	4.81	3.94	0.69	3.275	5.655	0.16	2.34	
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	3.305	3.275	2.125	3.27	2.63	4.44	2.105	2.785	2.075	1.98	2.115	2.935	2.735	2.29	1.79	3.03	1.51	1.78	
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	6.955	7.02	7.135	6.49	7.465	6.88	7.12	8.4	3.715	7.565	7.165	9.675	7.66	9.02	
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	5.045	4.645	5.255	4.02	5.36	5.46	3.865	4.92	4.78	4.71	4.505	5.21	5.655	4.06	5.315	5.375	4.97	5.275	
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	6.94	6.955	7.605	6.53	7.045	5.25	7.425	7.26	8.455	5.815	5.28	7.96	7.14	4.77	5.47	4.67	3.87	5.21	
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	7.67	8.33	6.99	8.53	4.6	5.97	7.035	8.715	7.33	6.485	8.58	5.87	5.51	7.24	9.7	2.9	4.88	9.35	
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	8.545	7.185	9.485	8.76	2.97	4.48	9.915	9.385	6.57	7.615	8.615	5.96	2.6	5.305	9.525	2.26	5.64	8.59	
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	6.315	5.83	6.165	6.89	5.005	3.36	6.69	7.64	7.225	5.49	7.725	4.77	5.76	6.585	8.69	2.835	5.48	7.895	
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	10.62	9.815	11.73	11.2	6.42	8.11	10.905	10.81	9.05	10.115	10.18	8.775	7.045	8.34	10.165	4.3	7.29	10.06	
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	6.64	5.97	7.735	6.94	3.97	3.48	6.28	6.265	5.32	5.89	6.235	5.145	4.125	4.965	6.66	2.95	2.79	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	9.165	7.84	10.56	7.86	8.4	10.04	8.675	8.475	8.235	6.86	8.26	9.22	8.48	8.63	8.175	9.785	8.69	7.745	
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	6.17	7.125	5.355	6.84	4.35	5.66	6.96	6.315	5.84	6.235	6.965	5.875	5.5	5.38	5.44	4.66	4.89	7.615	
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	6.785	6.895	6.875	6.76	8.06	6.6	7.455	8.275	6.915	6.625	8.54	5.435	7.46	7.15	9.685	5.885	7.82	9.06	
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	6.49	5.16	5.665	4.4	5.665	6.56	3.21	4.725	3.725	4.745	4.36	5.5	6.65	3.97	4.09	5.18	5.75	3.755	
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	6.425	6.095	8.305	5.98	6.415	7.27	7.885	7.54	6.085	5.4	7.515	6.59	6.4	7.445	8.145	7.185	7.16	7.515	
147.0671000_MZ	C6H12O4	Un	1.0	None	None	None	None	Mevalonic acid or (R) 2,3-Dihydroxy-3-methylvalerate	(3RS)-Mevalonate; (3RS)-Mevalonic acid; 2; 4-Dideoxy-3-C-methylpentonate; 2; 4-Dideoxy-3-C-methylpentonic acid; 3; 5-Dihydroxy-3-methyl-Valerate; 3; 5-Dihydroxy-3-methyl-Valeric acid; 3; 5-Dihydroxy-3-methylpentanoate; 3; 5-Dihydroxy-3-methylpentanoic acid; 3; 5-Dihydroxy-3-methylvalerate; 3; 5-Dihydroxy-3-methylvaleric acid; b; D-Dihydroxy-b-methylvalerate; b; D-Dihydroxy-b-methylvaleric acid; b; D-Dihydroxy-beta-methylvalerate; b; D-Dihydroxy-beta-methylvaleric acid; DL-Mevalonate; DL-Mevalonic acid; Hiochic acid; Mevalonate; Mevalonic acid; MK 91; MVA; MVS; RS-Mevalonate; RS-Mevalonic acid		None	None	None	8.095	6.54	0.51	3.03	1.06	0.52	1.86	
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	7.69	6.415	7.41	6.93	5.32	3.31	9.425	7.96	8.125	6.975	7.92	5.43	5.275	7.48	7.905	2.59	5.94	7.97	
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	5.405	5.575	7.51	4.79	6.085	6.99	7.22	7.115	5.35	4.795	6.52	6.16	6.08	6.95	7.655	6.18	6.58	7.115	
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	4.785	6.38	6.36	7.21	7.3	6.2	6.18	6.435	6.74	7.01	7.235	6.695	7.62	6.365	6.725	5.375	7.26	6.935	
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	4.815	3.16	5.49	1.77	4.605	5.375	6.49	3.5	7.34	3.43	5.775	6.2	2.35	1.68	7.16	
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	9.21	8.29	9.105	8.06	8.405	10.14	7.42	8.115	7.56	7.39	7.365	9.24	7.97	7.575	7.63	9.595	7.54	6.935	
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	5.23	4.615	4.65	4.45	4.755	4.15	4.535	5.45	3.265	4.32	4.58	4.81	3.93	3.255	5.62	5.57	4.59	4.6	
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	5.53	2.68	3.12	3.95	3.7	2.75	5.255	2.55	
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	3.24	2.93	3.245	3.63	3.795	4.63	5.34	3.675	1.835	5.2	2.595	6.735	3.6	5.475	
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	8.45	8.495	5.62	8.68	8.15	5.96	6.425	8.59	7.635	8.225	8.77	5.68	8.32	7.5	9.77	8.16	9.975	
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	2.71	3.155	2.58	2.62	4.09	3.975	3.72	3.305	2.79	2.25	1.635	2.435	2.485	3.73	4.4	
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	4.45	2.195	2.825	1.61	2.635	4.4	1.36	3.245	1.725	1.94	2.77	3.995	2.405	2.72	3.22	4.905	3.28	2.3	
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	5.675	4.775	5.195	4.82	4.615	5.27	3.715	4.91	4.77	4.77	4.25	4.29	4.82	4.54	4.335	5.59	4.26	3.575	
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	2.5	1.69	2.38	1.55	1.52	3.78	0.16	2.29	0.685	1.58	0.985	1.55	1.92	1.205	1.42	2.84	1.715	
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	2.16	0.27	0.54	1.53	3.04	3.55	2.035	2.755	4.975	4.17	0.26	1.74	4.895	4.92	0.86	1.77	4.24	
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	6.4	3.55	6.49	4.31	5.155	4.66	5.815	6.02	6.315	7.04	6.775	4.755	3.485	6.82	6.77	4.84	5.31	6.19	
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	4.44	6.2	3.005	5.47	5.625	4.18	3.93	3.93	5.48	5.85	5.36	5.09	7.005	5.385	5.565	6.425	6.6	5.595	
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	5.035	4.79	4.63	3.85	4.52	5.24	3.425	4.455	4.625	4.085	4.625	5.71	3.77	4.28	3.67	6.94	4.76	3.665	
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	11.86	11.165	11.815	11.06	11.24	12.91	10.23	10.925	10.395	10.125	10.09	11.99	10.75	10.39	10.415	12.38	10.4	9.715	
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	1.17	2.49	2.26	2.73	2.4	1.305	2.015	2.2	1.115	1.99	3.575	2.8	5.025	4.47	3.12	3.4	
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	7.235	10.675	10.5	10.65	10.765	9.83	10.87	10.99	10.165	10.385	11.6	9.55	10.765	11.685	12.215	9.44	11.09	11.96	
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	3.05	2.725	3.265	2.4	2.22	2.12	3.18	3.03	3.33	
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	6.81	6.375	4.05	4.81	3.225	6.37	6.07	6.015	4.845	4.635	5.99	6.715	3.19	5.005	4.365	7.075	5.11	
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	2.605	3.725	4.425	3.52	2.295	4.455	4.48	4.41	4.16	2.92	5.275	4.205	4.545	3.26	4.57	4.865	
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	3.735	3.61	5.54	3.87	4.005	3.365	2.78	2.27	0.04	2.59	3.845	2.26	4.07	
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	6.615	8.5	5.11	8.89	8.55	6.74	5.84	8.25	7.84	8.77	8.4	6.595	9.26	7.57	8.52	3.5	8.21	9.145	
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	4.055	2.53	4.055	4.51	1.63	3.0	6.335	4.53	5.235	4.375	4.02	3.285	3.155	4.405	4.25	2.26	3.41	4.585	
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	7.775	6.715	7.42	6.86	7.145	8.75	5.58	6.865	6.4	6.255	6.135	7.59	6.88	6.255	6.17	8.065	6.46	6.19	
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	4.495	3.47	11.09	3.48	3.48	8.49	4.085	5.295	2.51	4.25	3.66	7.3	4.95	3.36	4.245	9.7	2.74	4.925	
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	3.92	5.01	6.12	6.05	4.21	4.2	6.465	5.94	4.79	4.76	5.86	4.78	4.68	3.905	6.155	7.28	5.14	7.565	
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	2.61	1.78	1.77	4.34	1.6	2.41	3.53	2.53	3.49	3.505	3.425	3.72	4.24	4.295	3.69	3.28	4.055	
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	3.535	2.26	4.7	1.47	3.12	5.09	10.09	2.615	5.965	3.375	3.27	3.67	
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	4.155	2.89	3.2	4.47	4.69	4.92	3.485	4.37	5.215	5.23	4.8	6.64	5.48	6.585	
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	9.755	11.74	10.865	11.98	11.945	11.56	9.935	10.9	11.275	11.07	11.3	10.815	12.055	11.68	11.18	10.65	11.68	11.26	
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	3.785	3.08	5.285	2.44	3.0	3.7	5.29	3.515	2.9	3.22	2.415	3.65	3.305	2.495	3.9	4.2	3.5	
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	4.715	0.91	3.75	2.71	3.47	4.6	3.315	3.765	2.69	3.85	2.195	4.06	2.59	4.045	4.055	4.56	5.26	3.335	
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	5.15	2.64	3.365	2.21	0.49	6.635	5.465	3.895	3.13	5.15	2.595	0.48	3.38	5.255	1.45	5.225	
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	4.29	5.855	5.085	6.56	3.37	5.92	4.39	5.91	5.055	3.73	4.155	4.685	3.88	2.925	4.245	2.925	2.16	4.11	
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	4.685	2.51	2.68	3.95	9.415	5.27	6.585	5.33	2.065	2.74	5.46	4.85	6.075	
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	2.85	1.9	3.985	2.97	0.14	1.5	1.645	3.575	1.535	3.505	2.81	1.07	2.235	1.71	2.845	1.15	0.53	2.71	
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	4.925	1.955	3.985	2.92	2.065	2.13	6.02	4.325	3.955	3.77	4.295	1.215	1.655	4.675	4.48	2.15	1.33	4.47	
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	6.41	5.165	8.115	6.76	4.83	5.89	8.57	6.765	7.36	6.78	7.03	5.655	6.075	5.8	8.515	4.395	4.77	7.32	
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	4.645	3.07	4.9	2.94	3.585	5.51	4.175	4.605	3.29	4.555	3.775	3.065	3.535	3.66	5.205	5.05	3.82	3.305	
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	3.04	2.445	2.79	3.15	1.71	3.17	3.51	3.34	3.57	3.41	3.39	3.255	2.59	1.84	1.97	4.095	
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	6.615	5.93	4.79	5.71	5.72	8.03	4.83	6.93	6.62	4.825	5.91	7.46	5.265	4.92	6.275	8.53	4.89	5.235	
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	3.375	3.48	2.155	4.56	2.775	4.22	2.175	4.155	4.845	4.485	4.76	4.575	4.5	4.175	4.04	4.26	5.02	3.12	
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	5.545	6.425	5.99	6.81	3.08	4.36	6.455	6.98	5.38	4.59	6.795	3.96	4.745	5.32	7.395	4.24	4.34	6.955	
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	3.465	3.1	6.675	4.44	4.23	5.77	4.395	2.36	4.15	5.355	0.02	1.83	3.595	4.345	1.605	1.32	7.66	
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	5.38	3.02	3.77	2.9	3.4	5.72	2.93	4.32	3.025	4.25	2.855	5.08	5.03	3.57	4.055	5.55	1.72	3.685	
159.0776689_MZ	C6H12N2O3	Un	1.0	None	None	None	None	The ATP-dependent carboxylate-amine/thiol ligase superfamily is known to contain enzymes catalyzing the formation of various types of peptide, one of which is d-alanyl-d-alanine.(PMID: 16030213). The glycopeptide antibiotic vancomycin acts by binding to the D-alanyl-D-alanine terminus of the cell wall precursor lipid II in the cytoplasmic membrane.(PMID: 17418637). D-alanine-D-alanine ligase from Thermotoga maritima ATCC 43589 (TmDdl) was a useful biocatalyst for synthesizing D-amino acid dipeptides.D-Alanine-D-alanine ligase (Ddl) catalyzes the biosynthesis of an essential bacterial peptidoglycan precursor D-alanyl-D-alanine and it represents an important target for development of new antibacterial drugs. (PMID: 17267218).	Alanyl-D-alanine                 		None	None	None	1.7	1.58	0.92	3.88	1.42	
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	8.165	6.49	9.51	6.2	7.12	9.01	7.69	7.465	7.135	6.055	7.265	8.205	7.435	7.64	7.065	8.74	7.43	6.905	
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	0.36	7.19	3.76	2.54	7.245	6.695	4.79	6.645	2.43	3.43	
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	7.88	6.01	7.12	8.13	4.97	3.07	9.115	9.415	9.355	6.685	9.59	5.02	7.26	10.395	7.79	10.66	
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	5.68	5.71	5.51	2.71	3.93	5.695	5.61	4.555	4.285	5.295	4.89	2.87	4.4	6.6	3.24	5.595	
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	5.99	6.235	7.915	5.83	7.29	6.785	3.82	4.805	5.95	6.475	2.82	4.36	7.425	4.59	5.46	
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	4.44	4.84	5.64	3.56	5.96	4.365	5.37	7.59	4.35	1.41	1.76	5.51	2.5	4.215	
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	5.83	6.455	6.045	6.93	4.76	4.71	5.44	6.075	5.56	5.1	5.975	5.015	5.5	4.715	6.12	3.81	4.53	5.82	
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	4.03	3.4	5.51	2.06	5.33	5.47	5.225	5.46	5.025	5.55	4.75	5.815	6.195	5.835	5.34	0.64	4.83	5.615	
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	5.89	2.675	8.25	9.15	6.78	7.6	8.1	6.465	4.845	7.2	8.54	6.81	7.205	8.43	6.86	4.55	0.73	6.62	
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	8.675	7.91	9.805	7.85	8.355	10.48	9.14	9.93	9.79	8.05	7.45	9.43	9.23	8.96	7.99	8.52	10.43	10.245	
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	3.65	2.31	3.25	0.03	1.705	1.5	1.875	0.92	1.26	1.41	2.64	2.55	0.925	2.07	2.705	0.01	1.75	
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	2.32	1.115	2.445	2.04	1.1	1.03	1.315	1.37	1.87	2.93	1.53	2.06	2.91	
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	1.175	0.6	1.54	1.07	1.8	0.365	2.125	1.32	0.77	2.545	
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	2.57	0.01	2.55	3.48	0.42	2.86	2.9	1.8	1.45	2.09	2.55	1.125	1.68	3.965	0.54	0.23	
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	7.995	7.425	7.98	8.1	6.07	6.46	8.265	8.25	7.08	7.29	8.57	6.66	6.335	7.86	9.765	4.265	6.09	8.755	
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	5.795	4.25	3.2	6.2	4.81	6.11	2.885	6.26	5.62	4.7	6.29	5.655	4.505	5.795	6.46	4.61	5.18	5.65	
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	8.785	7.445	8.14	7.58	7.89	9.49	7.15	8.0	7.37	7.545	7.2	8.46	7.9	7.545	7.34	9.135	7.39	7.275	
161.1089744_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	1.98	2.5	2.23	4.895	5.55	2.675	4.7	5.32	0.86	
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	1.63	0.44	1.845	0.26	0.89	0.66	2.165	0.23	3.58	0.27	
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	5.73	5.58	7.32	5.41	6.675	6.06	3.43	4.2	5.6	5.935	2.62	3.83	7.145	4.29	5.0	
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	10.48	10.94	10.84	10.59	7.715	9.2	10.895	10.975	9.85	9.68	10.545	10.08	8.52	9.825	12.03	6.655	9.0	10.81	
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	4.2	4.92	2.53	6.94	5.79	6.145	5.66	8.09	4.025	5.75	7.545	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	5.02	4.39	3.21	5.8	5.05	5.425	4.765	4.03	6.13	3.84	3.125	4.435	7.94	2.25	5.645	
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	11.49	11.605	12.62	11.9	8.005	10.2	11.575	11.505	10.695	11.43	10.67	12.35	8.995	9.36	11.17	8.07	10.21	10.51	
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	9.715	7.8	8.81	9.69	7.215	6.79	9.375	10.05	10.775	8.62	10.165	4.515	7.77	8.505	10.13	5.08	9.26	11.01	
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	8.075	8.32	9.82	8.39	3.15	5.75	7.985	7.58	6.505	6.965	7.055	9.065	5.17	5.36	8.055	5.045	6.78	5.695	
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	4.25	3.8	4.995	4.54	5.125	5.95	4.785	3.34	3.555	4.125	4.615	3.385	4.415	2.9	4.455	2.65	4.91	4.19	
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	6.97	6.355	6.735	4.99	6.43	6.9	4.83	6.005	4.75	4.91	5.485	6.065	6.96	5.19	6.335	6.175	6.92	5.08	
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	8.145	6.995	7.805	7.01	7.455	8.85	6.18	7.31	6.69	6.82	6.565	7.915	7.365	6.66	6.66	8.485	6.75	6.52	
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	4.63	2.79	4.26	3.28	3.355	5.74	3.325	4.825	2.6	3.775	3.39	4.68	3.69	3.32	3.64	5.045	2.51	3.915	
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	7.715	6.725	7.41	6.92	7.295	8.69	6.05	7.24	6.525	6.665	6.39	7.68	7.17	6.55	6.58	8.05	6.49	6.33	
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	4.845	3.5	4.985	2.17	4.195	5.21	3.28	4.195	3.94	3.605	3.325	4.875	3.94	3.92	3.685	4.705	3.59	3.38	
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	7.53	6.58	7.08	6.47	6.99	8.38	5.85	6.83	6.28	6.29	5.995	7.23	6.755	6.26	6.275	7.905	6.33	6.025	
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	2.275	3.685	2.29	1.56	4.275	3.45	1.885	2.975	3.47	4.06	3.68	0.45	3.425	4.72	2.675	3.06	3.99	4.545	
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	9.825	8.99	9.51	9.06	9.29	10.71	8.075	8.995	8.64	8.565	8.43	9.665	9.235	8.63	8.55	10.3	8.71	8.535	
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	10.685	9.825	10.48	9.72	9.94	11.66	8.915	9.595	9.21	8.93	8.81	10.835	9.43	9.065	9.045	11.12	9.12	8.445	
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	3.31	2.11	3.1	2.11	2.545	4.32	1.765	2.52	1.795	1.68	1.335	3.285	1.865	2.085	1.535	3.56	1.64	1.39	
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	1.785	2.865	1.32	2.88	1.905	0.13	0.63	1.495	0.815	2.12	1.335	0.985	3.15	2.355	1.395	0.585	3.48	1.905	
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	1.195	1.89	1.605	1.2	1.495	1.82	0.77	0.94	1.29	0.435	1.19	1.155	1.285	1.13	1.035	0.525	2.5	1.17	
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	9.82	9.455	11.825	9.38	9.865	10.73	11.465	11.03	9.55	8.76	10.95	10.085	9.86	10.965	11.605	10.815	10.62	11.015	
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	4.845	2.475	3.79	6.23	2.22	3.43	7.285	6.225	7.365	4.93	8.59	0.205	5.995	6.825	7.045	0.47	3.42	7.08	
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	0.99	1.8	0.1	4.03	0.86	3.12	2.97	3.29	1.135	2.095	3.15	3.31	2.915	4.71	4.34	2.665	
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	5.715	4.65	5.415	4.41	4.525	6.0	5.195	5.42	4.15	3.35	4.185	5.09	3.52	4.395	5.605	5.845	4.15	4.195	
165.0299404_MZ	C5H10O6	Un	1.0	None	None	None	None	Arabinonic acid or Ribonic acid	D-Ribonate; Ribonate; Ribonic acid                		None	None	None	3.49	3.36	4.135	3.06	1.35	5.465	5.045	1.51	5.11	
165.0413254_MZ	C5H10O6	Un	1.0	None	None	None	None	Arabinonic acid or Ribonic acid	D-Ribonate; Ribonate; Ribonic acid                		None	None	None	2.36	4.18	1.94	2.01	2.275	2.67	2.26	3.86	2.99	2.85	3.39	
165.0545294_MZ	C5H10O6	Un	1.0	None	None	None	None	Arabinonic acid or Ribonic acid	D-Ribonate; Ribonate; Ribonic acid                		None	None	None	6.7	2.95	9.09	2.72	3.21	6.09	6.725	5.76	1.945	4.715	1.92	4.675	2.8	2.71	4.21	3.095	1.62	2.67	
165.0552649_MZ	C5H10O6	Un	1.0	None	None	None	None	Arabinonic acid or Ribonic acid	D-Ribonate; Ribonate; Ribonic acid                		None	None	None	11.2	8.945	12.63	8.58	7.185	11.58	13.18	11.62	6.955	6.655	8.4	10.175	4.97	10.06	11.275	6.375	3.87	8.58	
165.0553303_MZ	C5H10O6	Un	1.0	None	None	None	None	Arabinonic acid or Ribonic acid	D-Ribonate; Ribonate; Ribonic acid                		None	None	None	4.75	3.12	4.45	1.79	2.32	8.105	4.91	1.75	1.66	2.85	1.45	4.275	3.375	1.04	
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	3.02	3.475	1.875	4.42	2.025	3.73	3.03	2.675	2.405	3.24	3.305	2.65	3.17	3.21	3.09	2.94	2.24	3.74	
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	7.505	6.135	6.285	7.74	5.49	7.24	7.25	7.655	7.22	6.5	7.575	6.985	6.18	7.2	8.025	5.11	6.24	7.19	
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	5.435	6.73	9.515	6.72	6.42	9.14	7.335	6.345	4.62	9.15	6.43	3.13	2.735	6.04	5.73	5.47	
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	6.415	6.17	6.8	6.3	5.855	6.06	5.49	6.425	4.995	5.25	5.59	6.115	5.235	4.755	6.51	4.015	4.72	5.42	
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	2.27	3.53	2.445	1.79	3.245	2.6	2.88	2.425	3.66	1.95	3.295	3.585	3.875	3.015	4.765	4.81	2.47	
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	7.3	7.255	10.015	8.05	7.34	6.84	8.28	7.635	7.455	7.47	8.125	7.115	8.405	8.215	9.51	8.0	7.9	7.62	
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	3.74	3.34	2.7	1.91	3.465	2.46	3.15	2.03	2.465	3.45	2.125	3.0	3.915	3.805	2.35	4.28	4.0	2.015	
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	12.645	12.27	14.84	12.38	13.15	14.22	13.14	12.805	12.24	11.64	12.785	13.34	13.325	13.22	12.61	13.805	13.45	12.685	
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	5.65	4.4	5.87	5.55	3.58	4.24	5.635	5.035	5.135	3.83	4.445	5.045	4.4	5.025	5.5	3.97	3.88	5.22	
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	4.3	4.215	3.6	4.98	4.12	1.22	3.57	2.95	3.085	4.175	4.255	4.27	4.67	4.64	3.235	5.2	4.75	3.565	
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	3.35	1.51	4.615	3.67	2.155	2.245	1.35	3.11	2.26	2.24	3.375	3.655	2.515	4.955	4.28	1.785	
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	3.45	3.69	2.83	2.17	3.405	3.03	2.835	3.265	3.65	3.26	3.7	3.09	4.015	2.485	3.75	2.96	3.115	
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	5.605	6.06	4.645	4.78	6.255	6.18	4.12	5.86	4.65	4.965	5.56	4.315	5.23	6.21	6.535	4.15	5.23	5.545	
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	2.77	4.38	2.19	2.62	2.03	1.5	1.365	4.11	0.7	0.14	3.4	2.47	3.88	
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	2.475	4.77	5.735	4.12	5.11	0.84	3.855	3.455	3.675	3.76	2.645	2.855	4.85	4.705	3.815	4.06	5.57	3.635	
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	6.645	5.715	6.96	5.91	5.695	7.35	5.495	6.025	5.61	5.25	5.45	5.765	5.545	5.445	5.775	5.945	4.7	5.41	
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	6.125	3.85	4.535	4.83	3.67	7.305	6.065	5.495	5.05	6.095	3.21	2.42	4.41	6.405	2.945	6.645	
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	8.86	7.23	7.9	8.94	5.18	6.6	7.58	9.125	5.7	6.215	8.195	6.895	4.43	5.345	9.11	4.03	1.82	7.985	
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	4.745	5.48	5.08	6.2	5.555	7.03	4.17	3.26	4.625	4.385	4.745	5.81	6.025	5.695	3.73	6.66	5.98	4.645	
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	6.495	7.08	6.555	7.08	7.51	7.41	5.455	6.085	6.42	7.16	6.725	7.0	7.675	6.69	6.7	6.835	7.69	6.88	
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	3.73	5.21	2.795	4.56	4.88	3.78	4.4	3.935	3.915	3.69	5.015	4.145	5.56	4.315	3.725	4.43	5.29	5.17	
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	2.69	3.88	1.63	3.34	3.6	2.77	0.76	3.645	3.6	2.83	3.06	4.84	5.15	2.75	4.91	4.89	2.965	
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	6.655	6.845	6.58	7.35	5.195	5.69	6.25	6.815	6.22	6.6	6.9	6.225	5.635	6.115	6.955	5.58	5.21	7.0	
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	5.57	4.89	8.83	6.96	3.535	2.73	5.4	6.56	6.225	3.365	4.28	3.215	6.41	4.315	9.37	2.44	3.51	2.42	
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	1.6	2.635	7.67	1.18	1.8	0.02	3.54	1.755	4.095	0.765	2.295	0.22	2.675	0.515	8.91	0.515	0.54	3.305	
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	6.245	6.535	5.805	6.2	6.92	7.28	4.515	5.255	4.96	5.62	5.595	6.095	6.695	5.88	5.765	5.69	5.56	5.865	
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	5.86	5.025	6.9	5.01	4.325	6.47	5.17	4.86	5.05	4.045	4.955	6.04	5.17	5.31	4.78	6.4	5.12	4.645	
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	6.375	5.46	6.46	6.3	5.15	3.19	5.305	5.665	4.65	5.085	5.25	4.685	4.825	4.87	6.145	4.43	5.62	
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	2.21	1.47	3.98	1.82	4.85	2.335	4.09	2.85	4.565	1.38	2.46	3.915	2.53	4.245	
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	4.24	3.045	2.31	4.13	4.23	4.35	6.445	3.06	4.52	5.055	3.99	3.8	4.96	5.395	3.1	2.75	4.03	
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	4.615	4.37	4.455	5.3	5.575	4.73	2.865	4.175	3.135	3.88	4.075	4.785	4.88	3.705	4.75	4.32	3.6	4.43	
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	3.97	6.195	3.7	6.585	6.225	2.925	3.385	4.985	1.89	8.22	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	7.605	6.795	7.63	6.72	5.98	7.67	8.955	7.385	7.25	6.455	6.765	6.665	6.345	6.535	7.095	7.03	5.71	7.395	
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	5.38	4.345	4.61	3.4	4.475	6.05	4.495	4.785	4.48	4.325	4.325	5.325	4.065	4.485	4.155	5.775	3.56	4.22	
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	0.52	0.07	1.72	2.07	2.3	2.9	3.16	2.06	1.96	2.44	3.02	2.67	3.655	
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	5.545	5.07	5.68	5.1	4.87	5.81	5.395	5.355	4.185	3.205	4.585	5.095	4.135	4.355	6.065	5.66	4.58	4.58	
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	3.505	0.25	0.64	1.9	1.81	1.965	1.34	2.21	2.15	2.78	4.27	2.49	3.99	
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	5.755	3.14	6.4	3.99	2.46	5.01	5.69	7.47	2.675	4.64	5.5	2.4	3.195	4.94	5.47	3.44	5.315	
172.0997325_MZ	C8H15NO3	Un	1.0	None	None	None	None	Hexanoylglycine or Isovalerylalanine or Isovalerylsarcosine or N-Acetylleucine	Caproylglycine; Hexanoylglycine; N-Caproylglycine; N-Hexanoyl-Glycine; N-Hexanoylglycine               		None	None	None	1.05	3.1	2.0	2.09	1.13	5.24	1.78	1.07	2.55	1.62	
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	7.55	5.265	7.305	5.62	6.52	8.45	5.8	7.8	6.895	6.365	6.88	7.155	6.27	6.15	7.49	7.9	5.9	7.21	
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	9.14	8.27	8.97	8.13	8.35	10.19	7.345	8.12	7.665	7.46	7.395	9.215	7.91	7.585	7.675	9.675	7.57	7.055	
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	1.58	2.575	2.9	2.94	
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	7.715	7.325	8.455	7.33	5.74	5.59	11.59	8.355	8.225	5.74	8.135	6.115	5.45	7.045	9.225	4.375	6.05	9.33	
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	2.695	1.83	1.98	3.32	0.46	1.1	1.145	2.01	2.195	1.32	0.69	1.53	2.82	0.57	2.465	
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	3.825	3.95	2.05	7.145	3.815	4.365	2.62	4.57	2.72	4.69	6.42	3.04	5.05	
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	2.2	2.2	3.15	3.33	3.86	2.88	1.3	2.91	1.32	3.99	2.585	
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	0.035	3.17	0.0	0.09	1.33	3.4	1.47	
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	4.975	6.42	5.505	8.13	5.125	4.91	7.745	3.39	4.815	3.945	8.275	4.55	7.175	5.045	8.285	5.59	7.03	8.02	
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	2.905	4.42	1.25	1.855	3.58	2.88	1.235	3.725	1.27	3.89	3.285	
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	9.055	8.14	9.48	8.4	8.61	9.75	7.58	9.395	7.855	8.62	8.205	8.18	8.215	7.705	8.615	6.795	7.93	8.27	
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	4.275	4.555	4.36	5.28	1.23	2.94	2.93	5.025	3.135	3.5	5.2	3.86	4.1	3.275	4.975	1.54	5.2	
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	5.955	5.435	8.14	5.23	5.535	4.66	6.34	4.81	5.535	5.145	4.57	4.63	6.38	4.485	7.505	5.6	6.42	6.965	
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	4.15	3.58	6.405	3.25	4.66	5.61	3.43	4.89	4.215	6.345	2.77	3.83	2.925	6.155	3.64	5.0	8.755	
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	5.625	4.75	4.025	6.175	5.91	1.495	3.125	1.385	1.93	5.725	4.06	1.93	2.48	3.62	3.6	2.04	
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	6.765	5.69	6.24	5.76	5.685	6.96	5.93	6.7	5.315	4.91	6.07	6.07	5.17	5.81	7.055	6.505	5.26	5.97	
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	7.125	5.785	6.34	6.09	5.82	7.3	6.31	7.165	5.455	5.695	6.245	6.455	5.255	6.2	7.365	7.225	5.62	6.35	
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	7.335	4.62	6.07	4.62	5.065	8.18	2.86	6.17	4.49	5.515	5.01	7.25	5.585	4.77	4.65	7.715	4.13	5.305	
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	6.11	2.735	5.145	4.45	4.305	6.58	1.86	5.145	3.375	4.54	3.825	6.025	5.395	3.97	2.89	6.69	2.81	3.655	
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	3.745	7.71	7.675	7.84	7.915	7.88	6.305	7.5	7.44	7.18	7.285	7.44	7.975	7.42	7.275	7.365	7.52	6.975	
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	3.35	2.405	2.04	4.15	2.16	5.6	2.1	3.965	1.58	1.82	1.255	2.345	2.3	3.23	1.41	1.635	
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	2.965	3.915	3.43	2.2	2.82	2.565	4.17	3.19	2.845	3.795	1.94	3.015	3.605	3.38	5.135	3.44	4.145	
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	3.06	1.74	4.27	8.275	4.905	4.575	2.995	4.825	1.61	3.995	5.435	1.56	5.675	
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	3.825	4.05	4.935	2.0	4.63	5.33	2.44	2.105	1.125	2.525	6.025	4.475	0.81	1.99	5.86	2.88	1.195	
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	6.61	3.455	6.32	4.99	3.63	4.63	5.49	6.3	4.41	4.075	4.545	2.805	3.12	3.535	6.34	2.76	3.47	4.535	
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	5.41	2.67	3.37	7.13	1.46	2.8	1.92	7.69	2.3	3.41	0.2	3.025	0.63	7.43	8.85	
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	5.75	6.305	7.6	6.89	6.16	5.62	8.035	8.055	6.54	5.875	7.835	6.04	6.255	7.67	9.225	4.435	5.97	7.905	
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	5.105	4.6	3.94	2.07	4.87	5.07	3.09	4.24	2.88	4.245	2.685	5.78	3.525	2.54	3.32	5.855	4.78	3.205	
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	10.195	9.54	11.23	9.07	9.845	10.99	8.66	9.53	8.28	8.67	8.71	9.61	10.1	8.35	9.635	9.04	8.99	8.72	
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	4.775	2.205	4.035	1.99	2.92	4.7	2.93	3.245	2.425	2.815	3.08	3.625	3.64	2.045	1.42	4.3	3.48	3.35	
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	4.33	4.47	2.32	3.32	3.815	0.52	1.88	0.06	0.23	4.89	0.27	4.06	
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	5.0	3.885	7.38	1.71	4.325	3.35	6.04	6.64	7.96	5.025	4.385	6.56	6.63	5.93	7.16	
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	7.24	5.31	6.29	5.96	6.26	7.77	5.01	6.33	5.445	6.31	5.8	7.005	6.105	5.995	5.73	7.735	5.29	5.595	
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	4.035	1.96	4.46	2.67	4.9	2.46	3.465	4.585	3.85	4.42	4.175	5.62	2.9	4.37	4.75	6.26	4.76	4.905	
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	2.88	2.0	2.96	3.925	2.15	2.475	2.75	3.66	2.04	3.57	2.84	3.88	2.795	2.22	3.74	1.32	
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	4.915	5.91	5.96	4.78	5.305	2.99	5.475	4.885	4.67	5.89	6.25	5.25	5.54	4.8	6.395	5.485	4.6	7.22	
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	6.21	4.415	5.985	5.86	6.835	6.48	4.93	5.32	4.64	5.275	5.215	5.98	6.115	4.695	5.305	5.775	6.52	5.065	
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	7.585	8.47	6.97	8.89	6.605	7.72	7.935	7.83	7.735	8.21	8.685	7.295	7.345	8.23	8.72	4.93	6.83	8.475	
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	4.975	4.37	7.835	4.38	2.23	3.84	5.535	6.005	3.675	4.64	4.285	2.525	3.25	3.08	7.14	2.66	5.225	
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	8.92	7.735	6.86	9.21	7.125	9.25	7.125	9.295	8.56	7.935	9.125	8.535	7.69	8.725	9.31	7.53	8.2	8.535	
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	3.64	2.17	2.07	2.88	3.195	1.145	2.285	2.66	3.66	1.43	4.95	0.39	3.685	0.98	2.86	5.16	2.99	
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	8.535	8.445	11.01	8.13	8.88	9.62	10.39	9.71	8.0	7.56	9.67	8.995	8.76	9.53	10.335	9.775	9.39	9.755	
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	4.945	5.21	4.19	7.435	5.77	3.85	3.23	2.47	3.7	2.13	5.545	6.295	2.59	3.21	5.675	6.11	
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	3.61	4.94	3.73	6.405	5.37	2.96	4.895	5.54	4.815	6.27	
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	3.42	7.085	4.13	2.5	7.315	7.54	2.5	3.085	3.43	4.315	3.295	8.05	7.605	1.2	3.505	7.545	7.42	2.875	
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	6.86	7.695	6.56	7.54	9.2	8.11	6.785	6.34	7.32	7.505	6.795	8.285	8.715	7.485	6.62	9.43	9.08	6.785	
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	6.93	6.57	6.29	6.99	7.765	7.03	5.71	6.325	6.02	7.24	6.065	7.365	7.685	6.99	6.04	8.475	7.74	6.445	
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	7.265	8.71	4.99	8.63	9.315	8.81	5.89	6.73	7.355	8.205	6.905	8.77	9.075	8.54	6.46	8.44	8.71	7.235	
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	4.945	7.555	6.515	4.865	3.38	2.69	1.32	
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	3.68	2.5	4.515	2.08	4.135	2.79	4.585	2.945	3.88	2.065	4.035	2.405	3.07	4.07	3.95	3.04	3.025	
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	4.63	0.63	6.15	3.065	4.95	4.36	6.595	5.43	3.915	6.76	4.67	3.24	5.65	7.65	2.84	5.2	6.27	
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	3.97	4.735	4.76	4.89	2.83	2.71	4.985	5.1	4.32	4.39	4.835	2.49	3.235	4.875	4.565	2.595	4.51	4.83	
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	3.78	7.295	3.495	1.14	2.57	3.42	3.595	5.79	3.45	3.58	2.04	2.055	3.14	4.995	2.78	0.46	7.58	
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	4.27	3.81	3.99	5.015	6.12	0.42	0.14	5.56	6.755	0.715	0.0	3.975	0.0	
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	7.26	6.86	6.64	7.43	6.515	6.0	6.04	6.505	6.375	7.015	6.8	6.095	6.4	6.495	7.465	4.905	5.87	6.715	
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	7.14	6.81	7.625	6.96	6.015	6.76	7.76	7.755	5.725	5.605	6.9	6.3	5.225	5.14	9.095	3.87	5.13	7.345	
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	5.435	6.485	5.59	5.98	5.825	4.93	5.33	5.945	5.005	5.825	6.005	5.4	6.095	6.04	6.07	3.875	5.45	6.4	
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	1.78	1.27	1.59	2.13	1.975	2.0	1.44	1.66	2.635	2.32	2.24	1.62	
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	9.215	9.915	9.165	5.8	10.715	11.89	6.67	7.6	5.62	7.39	5.99	10.72	9.49	6.17	7.315	7.015	9.6	6.095	
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	6.25	7.65	3.47	7.18	6.81	6.28	4.985	6.215	5.47	6.79	6.305	6.22	8.085	7.255	6.275	6.555	8.34	6.68	
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	12.375	12.195	14.4	12.13	12.975	14.0	12.83	12.49	12.065	11.37	12.575	13.07	13.225	12.965	12.32	13.43	13.22	12.535	
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	3.84	2.85	1.725	2.24	2.885	2.19	2.48	2.3	4.27	
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	7.48	8.875	6.045	8.24	7.42	6.39	6.355	7.1	6.51	7.62	7.125	6.95	8.665	8.295	7.31	6.985	9.01	7.565	
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	3.915	2.65	3.16	3.02	3.2	4.32	3.89	3.005	2.72	3.965	3.57	4.255	3.985	3.905	3.69	2.7	4.04	3.47	
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	3.445	3.435	6.54	5.29	3.185	3.48	2.575	4.805	2.525	2.41	2.925	1.69	3.1	2.68	8.12	0.055	3.2	5.405	
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	5.925	4.615	5.575	4.68	4.985	6.64	3.825	5.055	4.66	4.635	4.53	5.52	5.085	4.87	4.155	6.125	4.81	4.61	
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	2.16	2.865	1.33	3.47	0.99	1.73	1.79	2.23	1.9	2.4	0.865	2.075	1.5	3.73	2.285	
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	7.215	5.605	6.445	5.87	6.195	7.97	5.375	6.405	5.67	5.755	5.405	7.2	6.06	5.645	5.765	7.39	5.7	5.455	
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	5.615	4.3	4.605	2.65	4.715	6.77	3.57	5.24	4.255	4.8	4.315	5.8	4.645	4.105	4.04	6.295	2.94	4.35	
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	3.27	4.45	4.215	5.41	5.02	5.43	4.575	2.38	4.915	3.97	6.48	6.065	3.54	1.215	4.275	3.63	4.26	3.515	
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	6.635	6.13	5.605	6.54	6.575	5.93	5.57	5.74	5.895	6.35	6.145	5.87	6.36	5.735	6.53	5.18	6.18	6.495	
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	6.71	7.085	6.855	7.25	4.68	5.64	7.7	7.615	6.465	6.24	7.875	5.765	5.3	6.605	8.785	4.715	5.38	7.985	
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	4.475	3.52	5.975	3.5	3.105	5.33	5.275	4.025	3.08	2.765	3.53	5.03	4.69	2.525	4.21	3.965	3.39	3.925	
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	6.18	6.48	4.865	7.37	4.99	6.02	5.14	6.185	5.8	5.705	6.035	5.04	5.47	4.915	5.89	2.625	5.26	6.09	
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	7.265	8.3	7.81	8.66	6.72	6.05	8.095	8.065	6.795	6.915	7.185	7.48	5.59	6.655	7.32	6.02	6.46	7.265	
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	3.555	4.755	5.655	5.73	5.925	3.8	4.74	4.54	5.475	5.185	5.705	3.995	5.955	5.265	5.465	4.26	6.12	5.74	
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	3.58	2.29	2.98	2.5	3.24	2.89	3.45	2.72	2.645	4.66	2.9	
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	1.345	2.795	3.335	1.375	1.72	1.215	2.795	2.39	0.89	2.46	2.915	2.92	
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	9.575	8.64	9.265	8.75	9.165	10.54	8.13	8.835	8.345	8.465	8.185	9.27	8.72	8.355	8.305	9.895	8.17	8.25	
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	9.965	8.915	9.62	9.11	8.995	10.06	10.795	9.445	9.22	8.465	8.715	9.365	8.755	8.665	9.17	9.6	8.04	9.225	
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	7.47	6.05	6.685	7.6	5.285	6.47	6.345	7.705	5.185	5.225	6.805	5.71	4.47	4.775	7.585	5.395	4.3	6.755	
185.1656282_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	1.97	2.3	3.66	4.04	2.06	5.45	4.985	
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	6.375	5.63	5.685	3.8	6.665	6.17	4.885	4.86	4.25	4.32	5.155	5.385	5.755	3.895	5.91	5.535	6.48	4.98	
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	6.565	8.525	6.655	9.02	7.125	7.31	6.17	6.5	7.24	6.825	7.705	6.735	7.225	6.595	7.275	7.885	7.45	8.065	
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	4.23	3.105	5.54	4.725	4.15	3.805	3.08	4.205	3.25	1.035	2.625	3.64	2.98	4.66	
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	2.955	4.42	3.11	5.15	1.77	3.61	4.435	4.54	3.595	3.54	4.165	2.635	1.48	3.085	3.765	1.98	3.925	
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	5.74	6.385	5.585	6.29	5.135	5.66	5.38	5.41	5.63	5.235	5.085	5.275	5.13	6.05	5.665	5.725	6.15	6.435	
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	3.99	1.805	1.07	2.41	4.39	2.54	5.25	4.195	1.795	2.265	4.55	0.62	1.89	3.62	6.76	1.39	2.07	
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	4.87	2.41	2.615	3.895	6.03	2.455	3.295	3.025	1.97	2.82	3.51	3.52	3.035	3.42	5.77	2.52	2.135	
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	3.54	3.75	4.19	3.75	5.01	7.22	2.145	4.415	5.68	4.195	5.04	5.08	4.54	4.64	4.715	5.805	3.73	4.71	
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	7.56	7.9	8.45	8.35	8.405	7.55	7.065	7.305	7.36	7.815	7.59	7.775	8.31	7.555	7.83	7.835	8.3	8.085	
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	1.65	1.96	2.46	2.6	3.16	1.01	1.87	1.625	0.66	1.55	3.995	4.34	2.34	
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	9.94	9.11	10.055	9.14	8.06	8.22	13.89	11.025	10.11	7.84	10.205	8.22	7.505	9.08	11.615	6.63	7.16	11.455	
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	5.605	4.5	5.905	5.49	3.5	4.51	6.835	5.28	6.085	5.355	5.985	4.635	4.265	4.99	5.64	2.015	3.6	6.1	
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	3.575	2.34	4.015	3.29	4.385	4.69	5.385	4.16	5.015	3.835	4.255	2.53	2.85	4.195	2.71	2.17	4.43	
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	6.05	5.93	6.155	6.94	7.02	6.64	5.22	4.6	6.725	3.675	3.055	5.185	7.61	2.01	7.12	
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	6.015	7.225	5.42	7.27	7.635	5.43	7.635	6.77	7.325	6.535	8.475	6.455	7.795	6.515	8.525	5.465	8.35	7.92	
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	6.195	6.28	6.155	6.46	5.53	6.28	5.575	6.08	5.41	5.255	5.85	5.64	5.95	5.14	5.69	4.8	5.31	5.72	
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	13.225	11.915	14.78	11.81	12.5	14.11	12.88	12.495	12.375	10.91	12.355	13.275	12.565	12.765	12.22	13.835	12.77	11.79	
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	5.795	5.92	5.51	6.47	5.91	6.5	5.605	6.52	5.205	5.38	6.325	6.205	5.91	6.28	6.435	3.54	5.03	5.84	
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	7.355	7.755	7.455	7.91	7.99	7.74	6.96	7.145	7.295	6.7	7.37	7.45	7.755	6.855	7.305	6.22	7.39	7.42	
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	4.89	4.57	3.94	3.92	5.165	3.14	3.57	4.13	4.25	2.785	4.1	2.905	4.365	2.21	4.125	3.97	
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	5.575	4.13	5.175	4.28	5.39	4.5	4.605	5.195	3.89	3.555	4.925	3.33	4.955	3.17	5.575	3.385	
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	2.105	1.555	3.02	2.95	1.47	3.235	2.61	6.405	1.825	2.6	1.17	2.84	3.325	2.33	4.0	
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	7.165	5.215	6.3	6.07	6.815	8.08	1.22	7.285	6.115	5.485	6.515	5.745	6.55	0.245	6.92	5.94	5.61	6.545	
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	5.085	4.81	6.0	4.94	3.92	7.35	6.23	5.18	4.725	5.895	4.39	3.685	4.21	6.86	2.12	6.21	
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	4.23	4.63	6.205	4.59	2.86	7.56	5.675	5.29	4.36	5.34	3.18	3.445	4.91	7.11	3.38	5.88	
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	6.23	4.845	3.2	6.32	4.24	6.22	4.275	6.475	5.805	5.21	6.38	5.645	4.655	5.97	6.63	3.965	5.35	5.855	
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	4.41	0.23	4.825	4.6	4.23	3.9	5.02	5.435	3.625	2.835	4.92	4.6	3.54	6.26	5.625	1.62	5.99	
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	3.51	6.325	3.75	5.02	5.685	5.9	4.2	4.925	4.42	1.49	4.965	5.85	7.07	3.3	3.03	6.835	
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	10.35	8.79	11.26	10.33	4.895	6.15	11.685	11.185	8.145	9.385	10.38	7.55	4.75	7.415	11.17	3.685	7.14	10.3	
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	8.17	8.09	8.345	9.25	3.48	6.86	8.005	8.385	7.44	7.35	8.405	7.225	6.525	7.325	8.39	3.605	5.1	8.33	
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	4.49	1.88	6.73	2.17	3.18	4.73	5.315	4.095	3.585	2.6	5.16	3.925	3.55	4.185	5.3	4.15	3.64	4.99	
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	4.05	5.05	4.72	4.49	5.03	5.66	4.64	3.22	4.195	5.105	5.155	4.895	5.535	5.42	5.68	1.47	6.34	4.875	
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	4.135	4.185	6.215	4.47	5.375	5.09	2.84	3.86	4.765	4.03	4.365	2.34	3.935	4.635	4.62	4.145	5.96	5.215	
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	0.38	1.56	2.22	0.4	1.455	1.35	0.3	0.35	0.01	0.59	3.415	0.84	1.47	0.83	0.81	4.99	
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	0.29	4.82	6.42	4.94	4.98	3.47	4.2	3.23	3.515	1.325	4.28	4.12	1.52	3.65	3.35	4.515	0.0	1.96	
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	4.2	5.29	5.445	5.67	5.8	5.985	6.245	4.2	4.72	5.74	3.675	3.705	4.69	8.39	3.63	5.44	6.58	
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	4.485	1.32	7.66	1.28	1.98	6.185	4.74	1.93	3.18	3.74	1.58	1.965	4.55	2.35	
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	5.53	6.615	5.795	6.44	3.845	4.88	5.92	6.085	5.455	5.725	5.775	5.225	4.745	5.655	6.585	3.935	4.93	6.155	
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	8.82	9.32	8.205	9.7	6.355	8.14	7.285	9.075	8.51	8.06	8.835	7.65	7.735	8.085	9.215	4.555	5.7	9.415	
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	5.145	4.555	2.345	5.1	4.35	2.8	2.505	3.415	2.755	2.99	5.095	3.34	1.84	3.585	2.345	1.51	3.11	
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	16.555	15.915	16.56	15.75	16.0	17.63	15.01	15.595	15.125	14.78	14.8	16.685	15.445	15.06	15.105	17.06	15.12	14.38	
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	6.94	5.345	6.03	5.03	4.175	6.23	4.645	5.495	4.35	4.875	4.29	7.42	4.945	4.235	4.52	7.395	3.19	3.75	
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	11.045	10.24	10.665	10.15	10.205	10.88	10.445	10.995	9.655	9.545	10.615	10.485	9.585	10.045	11.425	11.175	10.0	10.49	
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	8.29	7.735	9.365	6.91	7.585	8.17	7.795	8.355	5.965	6.075	7.51	6.945	7.47	6.655	9.325	5.77	7.22	7.645	
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	7.065	6.6	8.39	7.04	5.83	5.93	7.635	7.095	6.4	7.255	6.63	7.165	6.33	7.355	8.145	4.75	5.54	7.04	
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	7.345	6.625	6.72	6.95	6.975	7.29	6.74	6.92	6.3	6.235	6.57	7.13	6.795	6.495	6.8	7.64	6.36	6.495	
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	6.815	6.62	8.475	6.54	7.19	7.32	6.52	6.69	10.47	5.59	5.43	3.94	5.085	1.56	4.87	
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	2.69	3.58	5.215	3.28	4.245	3.75	2.48	4.135	3.78	2.67	4.455	2.835	3.31	4.305	4.56	3.95	3.24	
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	8.125	6.795	7.53	6.54	6.945	8.24	7.045	7.96	6.355	5.39	7.34	7.425	5.665	6.525	8.455	7.925	6.56	7.33	
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	4.24	5.31	4.385	3.08	6.435	6.98	2.685	2.96	2.98	4.46	3.865	6.23	5.885	3.195	3.95	6.48	6.24	4.145	
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	5.305	3.95	4.89	4.56	5.39	7.24	3.16	4.2	3.26	3.235	4.325	6.465	4.865	3.96	4.405	4.095	5.25	4.44	
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	4.01	3.245	3.45	4.035	5.42	2.37	3.68	2.14	3.205	1.4	4.56	3.96	2.825	3.245	4.89	4.6	3.085	
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	5.71	4.055	7.2	5.81	5.125	6.26	5.21	4.895	4.67	4.435	6.58	6.225	4.985	3.88	5.19	5.675	5.0	5.485	
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	1.96	2.1	2.68	2.67	1.99	3.2	0.83	5.63	2.01	2.66	2.69	6.61	3.23	2.75	
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	4.635	7.04	4.545	8.43	2.785	6.2	3.815	5.425	5.15	5.73	5.54	3.57	2.0	3.765	4.725	8.385	4.1	3.585	
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	4.05	1.79	4.03	3.19	1.3	4.505	3.985	2.43	3.21	3.13	1.69	2.03	2.59	4.185	1.69	3.65	
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	8.51	6.89	8.985	6.51	7.725	8.07	6.79	8.275	5.6	5.415	6.515	6.67	5.98	5.435	8.985	5.755	5.89	6.405	
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	7.02	6.23	7.96	5.45	6.42	7.73	5.495	6.335	5.025	5.505	5.415	6.24	7.0	5.395	6.625	5.365	5.59	5.615	
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	4.86	4.875	3.735	5.0	3.08	6.19	5.845	4.915	4.41	6.3	3.975	3.12	5.51	7.18	2.92	3.1	6.525	
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	6.3	6.32	5.545	6.51	5.21	5.81	4.875	6.34	6.005	5.03	6.285	4.12	4.345	4.475	4.97	5.32	5.09	6.42	
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	8.535	7.74	8.535	7.48	7.865	9.57	6.96	7.63	7.055	6.9	6.92	8.555	7.4	7.065	7.15	9.035	6.92	6.53	
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	5.43	4.415	5.36	5.52	4.475	4.74	6.055	5.21	4.935	5.435	5.23	4.05	4.18	5.435	5.715	5.605	4.63	5.355	
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	1.515	5.435	2.97	3.37	0.83	2.785	2.705	3.8	1.205	2.85	0.09	1.745	2.565	3.46	5.75	
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	6.635	6.965	2.325	7.51	4.55	3.96	3.685	6.93	6.21	3.975	7.19	2.325	3.36	3.885	4.11	0.435	3.35	7.26	
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	3.15	4.25	3.225	3.87	3.39	3.21	3.635	3.95	3.63	3.17	4.935	3.69	2.475	3.54	3.575	4.87	4.665	
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	5.06	4.97	3.96	3.56	5.06	5.47	4.085	4.84	3.835	4.53	4.56	5.42	5.53	4.065	4.455	5.7	4.79	4.985	
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	5.89	6.14	5.42	6.13	5.86	5.76	5.12	5.775	4.905	5.005	6.13	6.05	6.275	4.185	5.59	3.47	6.72	9.305	
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	4.645	5.57	5.765	5.99	5.04	5.98	5.07	4.895	3.82	4.76	5.085	6.165	6.315	4.335	6.705	3.81	6.0	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	7.045	6.405	6.995	6.99	5.86	8.02	6.68	6.705	6.375	6.625	6.885	6.575	5.435	6.595	7.33	5.515	8.23	7.07	
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	4.685	5.305	4.125	4.25	5.83	6.22	4.625	4.11	4.255	4.07	5.67	5.69	5.865	3.62	3.865	3.395	5.68	5.155	
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	4.79	5.67	4.015	5.63	5.29	3.16	5.7	5.67	4.725	4.895	6.045	5.115	4.72	4.65	6.565	3.825	5.44	6.59	
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	8.52	7.785	8.765	8.07	7.195	8.48	9.805	8.215	8.425	7.19	7.72	7.88	7.32	7.445	8.065	7.86	6.69	8.28	
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	2.88	3.62	2.99	2.07	4.215	4.69	2.555	3.41	3.035	3.04	2.605	4.73	4.165	2.83	4.005	4.475	4.27	4.545	
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	5.66	5.045	5.51	4.97	4.74	4.51	6.64	5.21	5.65	5.14	5.24	4.78	4.6	5.665	5.815	5.44	4.28	5.46	
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	5.66	4.075	5.76	4.44	4.205	4.07	7.44	5.845	5.735	5.21	5.175	3.675	3.645	5.535	5.5	4.685	3.16	5.725	
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	6.47	5.065	6.48	5.63	3.585	5.66	7.83	6.52	6.825	5.815	6.16	4.94	5.41	6.315	7.185	4.565	4.97	6.375	
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	5.55	6.215	4.755	6.93	4.825	5.71	5.105	5.875	5.64	5.305	5.75	5.365	5.575	5.685	5.37	4.455	5.08	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	6.055	5.08	7.52	7.16	3.645	7.195	7.265	6.62	5.19	6.19	4.325	3.885	5.705	7.315	2.9	3.16	7.065	
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	4.51	4.915	1.15	5.9	4.315	1.65	3.65	3.54	3.455	4.3	5.34	4.165	5.395	3.72	4.61	2.655	4.77	4.98	
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	4.385	4.98	6.41	4.03	5.02	6.04	6.33	6.405	4.96	4.43	6.105	5.675	4.785	5.895	6.98	5.93	5.59	5.995	
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	7.34	7.64	6.665	8.12	7.665	7.79	6.645	6.755	6.78	6.835	7.33	7.29	7.855	6.435	7.255	6.495	7.17	7.265	
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	6.965	6.645	6.905	7.18	7.86	6.75	6.33	6.48	6.22	6.835	6.62	6.28	6.81	5.74	6.87	6.405	7.06	6.51	
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	8.925	7.575	6.63	6.93	6.76	7.53	9.705	8.54	7.935	6.355	7.175	6.825	5.74	7.125	7.625	5.99	6.01	7.565	
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	5.64	5.8	6.91	2.37	8.8	7.91	2.385	0.9	4.81	
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	6.835	6.915	5.58	7.07	7.09	6.53	4.895	6.535	5.665	6.725	6.685	6.39	6.995	5.26	6.635	4.495	6.26	6.445	
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	5.1	3.965	5.34	4.13	3.77	6.68	3.035	5.82	4.83	3.055	4.125	5.855	3.37	3.755	4.605	7.255	2.98	3.275	
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	6.32	5.59	4.85	6.12	6.295	5.77	5.57	6.875	5.455	6.03	6.72	5.36	7.215	6.5	7.0	4.02	6.56	6.905	
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	4.9	4.62	2.97	5.21	4.7	4.435	5.47	4.0	4.635	5.09	3.95	5.815	5.57	5.765	2.2	5.3	5.665	
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	5.26	3.54	4.915	3.88	3.51	8.43	5.65	5.6	3.83	4.975	3.09	2.515	4.89	6.595	3.57	2.8	6.11	
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	9.55	8.855	8.28	7.95	8.31	8.16	12.25	10.42	8.96	6.34	9.365	7.61	6.615	8.025	10.655	5.45	6.97	9.8	
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	1.93	2.955	0.01	3.9	3.46	3.335	3.885	3.475	3.88	3.0	2.33	2.39	2.64	5.535	3.6	5.485	
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	7.715	8.11	7.105	8.19	6.42	7.27	8.325	8.45	7.145	7.36	8.075	6.07	6.625	7.73	8.61	5.595	7.05	7.84	
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	3.745	2.86	2.975	2.6	9.59	3.44	3.27	0.14	6.545	3.73	4.07	6.59	1.085	
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	3.805	3.57	3.925	2.905	3.435	2.785	3.685	1.93	4.25	4.45	2.13	1.63	4.98	
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	10.085	8.625	11.385	8.38	8.76	10.21	10.765	10.07	9.11	7.225	9.91	9.465	8.49	9.975	10.64	10.15	9.74	9.45	
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	1.09	2.72	0.82	2.49	1.71	0.75	1.88	2.95	2.42	0.26	0.965	
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	4.755	3.515	3.19	4.53	4.43	4.32	3.935	5.135	4.005	4.445	4.435	4.175	4.95	3.53	5.135	3.525	3.12	4.75	
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	5.46	4.255	5.72	4.33	3.315	4.06	8.65	6.12	5.905	4.42	5.57	3.22	2.58	4.135	6.785	4.39	6.75	
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	6.09	3.8	6.565	4.98	3.34	9.31	6.515	6.895	5.59	7.005	3.965	4.14	5.53	7.575	3.74	7.675	
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	4.56	4.085	5.215	3.45	3.21	7.91	5.79	5.94	4.285	5.655	3.61	3.07	4.78	6.98	3.09	2.99	6.305	
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	4.8	2.17	4.06	4.08	2.73	3.34	6.24	4.395	3.62	3.29	3.705	2.275	3.08	2.765	4.215	2.54	4.215	
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	4.94	3.0	3.05	1.22	2.595	9.24	4.865	5.885	4.11	5.155	9.135	2.0	8.98	7.035	8.75	3.245	6.2	3.945	
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	8.75	9.04	8.25	9.39	8.11	8.85	7.9	8.425	8.005	8.65	8.4	8.045	8.715	8.215	8.24	7.845	8.21	8.02	
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	4.905	3.115	6.065	4.22	5.87	6.31	4.91	4.725	3.215	3.38	4.495	5.22	4.69	5.325	3.01	5.945	5.44	4.56	
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	5.2	5.095	7.395	2.83	4.29	1.92	2.61	
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	7.495	7.705	8.0	7.87	8.195	8.27	6.07	6.91	7.22	7.62	7.19	8.025	8.55	7.705	7.395	8.485	8.49	7.155	
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	6.065	7.4	7.485	8.69	9.945	7.91	5.905	5.885	7.15	6.83	7.18	8.035	8.575	8.43	6.63	9.47	8.26	7.085	
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	6.725	7.11	7.84	7.68	7.245	8.33	6.185	6.19	6.835	7.1	7.425	6.605	8.07	7.44	6.845	8.265	7.64	7.05	
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	2.67	3.025	3.26	4.6	5.76	2.8	4.16	3.805	3.165	4.995	3.065	5.5	5.595	2.795	3.335	6.2	3.96	4.05	
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	6.22	6.475	7.215	7.36	6.54	7.21	5.37	5.725	6.515	6.305	6.125	7.08	7.395	6.405	6.545	9.345	6.73	5.98	
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	6.4	7.985	6.095	8.07	7.855	8.24	5.245	6.615	7.135	7.62	7.105	7.12	8.87	9.11	6.84	8.815	8.92	7.17	
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	6.52	4.54	7.695	4.62	6.21	5.68	5.425	4.725	5.585	4.57	3.935	6.055	5.29	4.21	4.565	6.04	4.79	5.055	
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	6.015	8.065	10.235	8.5	4.595	5.33	6.92	5.935	7.21	3.185	2.26	6.745	4.58	1.53	7.83	3.265	8.55	3.365	
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	5.88	7.315	9.365	7.46	7.44	6.81	7.185	6.12	7.315	6.91	5.42	6.29	7.43	6.77	8.415	7.305	7.83	5.535	
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	1.455	4.39	3.38	5.43	2.065	1.125	2.07	1.63	2.56	2.5	
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	8.53	6.455	9.82	5.69	4.555	9.79	8.93	8.35	4.315	5.26	6.22	8.175	2.655	7.105	7.415	2.755	0.06	5.92	
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	4.84	5.38	5.955	5.25	5.52	5.12	4.325	3.955	3.895	4.575	4.82	5.405	4.12	3.225	4.365	4.97	5.38	4.045	
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	1.5	0.99	1.235	1.89	1.03	1.8	0.945	2.44	1.185	0.67	0.84	0.79	1.03	0.6	
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	3.33	3.665	4.625	4.07	4.975	3.43	3.63	3.65	3.345	4.28	3.725	4.62	4.945	3.21	4.685	6.07	3.98	3.975	
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	5.02	4.88	3.935	4.72	4.4	4.38	4.585	4.835	4.39	4.505	4.72	4.5	5.125	4.53	4.625	3.65	3.27	4.915	
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	4.09	4.235	8.115	5.15	4.405	3.05	4.645	2.12	5.49	5.63	
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	5.55	1.135	3.285	3.36	4.855	6.12	5.91	3.715	3.66	4.81	2.305	4.5	0.01	5.64	4.16	3.39	4.88	
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	6.36	5.25	7.04	6.02	3.64	5.95	6.42	6.73	5.91	5.695	6.015	5.495	5.89	5.49	7.185	5.87	3.96	6.57	
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	5.935	5.99	7.4	5.77	3.925	5.3	5.69	6.075	4.355	5.065	5.05	5.835	3.925	4.38	5.73	4.13	1.73	4.81	
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	12.63	12.375	13.42	12.55	7.385	9.42	13.685	13.32	11.575	12.3	12.345	12.92	8.235	9.605	13.9	7.23	11.34	12.42	
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	6.735	6.27	7.605	6.76	4.33	4.38	7.51	7.3	5.67	5.74	7.255	4.935	4.03	5.775	8.26	4.68	6.97	
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	5.99	4.615	6.17	4.73	3.91	3.06	3.89	4.015	5.97	3.36	3.89	6.46	3.76	3.375	
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	3.92	5.37	3.025	5.75	5.79	1.625	3.79	1.81	3.995	0.87	6.72	6.03	3.02	3.88	7.21	5.78	2.55	
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	5.28	5.105	6.785	4.71	1.83	5.18	4.66	3.415	4.515	4.46	3.11	3.1	2.44	5.31	1.51	0.57	4.17	
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	4.82	5.505	5.32	5.67	2.305	3.62	5.66	5.13	3.805	6.975	5.01	3.02	2.75	4.455	5.335	3.57	3.02	5.39	
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	1.195	1.765	3.7	2.05	1.05	6.27	2.91	2.97	3.31	2.505	1.63	1.605	2.04	3.255	1.87	2.47	
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	8.65	7.235	9.615	8.83	2.565	4.37	8.86	8.85	6.76	8.285	7.905	6.65	4.3	5.75	8.06	2.38	5.03	7.875	
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	4.005	2.61	4.41	2.57	3.43	3.785	2.455	3.475	3.545	3.14	2.945	3.325	3.18	3.28	2.76	3.53	
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	3.72	2.045	2.955	4.34	5.695	4.26	2.845	3.665	3.67	4.2	3.345	3.97	6.045	4.045	2.395	6.665	5.78	3.285	
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	10.815	9.765	10.28	9.64	9.795	10.51	9.955	10.645	9.155	9.315	10.23	10.055	9.15	9.65	11.0	10.84	9.49	10.085	
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	4.88	4.025	5.18	5.25	4.625	5.36	3.125	4.44	6.09	4.115	3.37	5.375	5.77	2.745	2.62	5.74	
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	6.785	8.275	5.815	6.86	5.6	6.9	6.69	6.935	7.365	6.695	6.475	6.165	5.885	6.53	6.855	6.18	5.77	8.61	
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	3.07	4.295	3.34	4.36	3.15	3.75	4.87	3.365	3.235	3.99	4.31	4.005	4.56	5.32	2.845	5.41	5.435	
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	5.64	3.45	4.805	4.01	3.22	5.25	5.305	5.74	5.05	5.57	5.43	4.565	3.705	4.66	6.05	4.485	2.87	5.935	
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	7.8	6.66	7.07	7.93	5.8	7.96	6.455	7.93	7.235	6.955	7.685	7.135	6.745	7.325	7.945	6.415	6.64	7.36	
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	6.84	5.24	7.18	5.61	4.725	4.16	7.145	6.535	6.535	5.71	6.005	5.07	5.325	5.9	6.575	5.495	4.19	5.98	
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	4.83	3.28	4.17	3.98	3.46	2.75	5.695	4.83	4.455	4.605	3.93	3.135	2.405	3.94	4.88	3.15	1.71	4.58	
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	9.355	8.445	9.13	8.34	8.215	9.74	8.835	9.155	7.855	7.08	8.295	8.86	7.335	8.115	9.45	9.415	7.9	8.01	
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	3.79	2.105	2.6	2.59	3.89	3.345	1.98	2.335	3.925	2.585	2.835	2.98	3.81	3.745	3.53	3.21	4.335	
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	5.56	4.68	2.77	5.79	2.755	4.33	4.56	3.345	3.81	5.465	3.17	1.12	6.175	3.095	
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	1.795	0.5	0.02	2.08	3.57	2.02	1.485	2.39	3.01	1.875	2.6	3.265	3.94	3.425	3.04	3.45	3.635	
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	4.97	5.455	4.805	5.86	4.445	5.005	5.83	4.81	5.66	5.325	5.515	4.585	4.78	5.645	4.125	4.68	5.345	
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	4.79	5.175	3.765	6.24	4.88	4.6	5.335	4.56	5.35	5.5	2.945	5.035	4.595	6.105	1.955	4.99	5.54	
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	5.66	3.88	5.39	4.19	5.915	5.75	5.27	4.145	3.71	4.57	4.87	4.86	5.01	4.1	5.24	3.42	4.675	
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	13.56	12.545	13.31	12.3	12.27	13.83	12.98	13.28	11.935	11.185	12.365	13.03	11.435	12.245	13.54	13.555	11.92	12.045	
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	7.165	8.05	7.275	7.87	8.735	7.33	6.25	7.585	6.865	7.73	7.62	7.675	8.745	7.18	7.875	5.91	8.35	8.23	
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	5.425	3.77	8.035	5.05	4.0	7.43	6.485	2.61	3.56	5.195	2.96	2.375	2.81	7.56	5.395	
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	6.355	5.67	5.415	6.01	3.445	4.01	7.475	7.215	6.04	5.83	7.235	4.045	4.125	6.8	8.075	4.31	5.06	7.625	
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	5.675	5.695	5.715	5.28	3.055	2.45	6.285	5.955	4.885	5.6	5.405	4.195	5.175	5.325	5.815	4.765	4.39	5.985	
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	7.92	7.4	7.905	6.6	7.06	8.07	7.67	7.64	7.255	7.135	7.095	7.975	7.43	7.205	7.625	7.805	6.65	7.215	
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	8.515	8.105	8.2	7.59	7.855	8.87	8.335	7.985	7.955	7.77	7.745	8.395	8.09	7.88	8.23	8.495	7.71	7.92	
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	6.73	5.74	6.535	6.26	6.12	7.41	6.045	6.345	5.96	5.675	5.79	6.39	5.98	5.79	5.57	6.935	5.77	5.63	
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	6.77	5.715	6.8	5.96	5.445	6.89	6.27	6.225	5.86	5.69	5.74	6.12	5.78	5.675	6.4	6.815	4.9	5.685	
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	7.205	6.12	6.855	6.25	6.545	7.75	6.27	6.65	6.315	6.13	5.985	6.995	6.575	6.22	6.305	7.605	5.61	6.03	
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	3.695	7.895	3.57	8.51	6.32	3.72	6.945	4.805	3.555	7.34	4.095	4.13	7.175	3.99	4.185	1.52	4.85	
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	3.94	3.12	3.15	3.27	4.47	3.84	1.56	3.93	3.335	3.045	2.665	4.445	4.38	4.265	3.0	4.53	4.02	
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	5.515	6.02	6.07	6.54	5.925	4.4	6.18	6.155	5.77	6.36	6.34	6.585	5.47	6.28	6.505	4.7	6.54	6.84	
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	6.66	6.885	7.045	6.55	6.88	6.12	6.18	7.67	5.53	6.79	6.875	6.765	7.215	5.945	6.305	5.645	6.14	6.495	
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	3.08	3.785	3.49	4.28	3.29	4.41	3.29	3.075	3.73	2.4	2.325	3.42	4.51	4.33	4.02	4.055	
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	5.5	6.16	2.97	5.64	6.535	6.13	4.57	5.365	4.33	5.105	4.92	5.115	6.585	4.66	4.5	6.48	6.69	5.265	
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	7.685	7.865	8.06	8.37	6.835	7.81	7.645	7.645	7.06	6.965	7.82	7.5	7.69	6.785	7.83	6.275	7.47	7.47	
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	5.94	7.38	3.31	7.6	7.515	0.62	3.625	6.54	6.785	7.535	7.26	5.58	7.815	7.58	6.94	2.85	7.36	7.16	
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	6.935	7.31	5.565	7.27	7.335	7.08	6.385	6.925	6.94	6.78	7.19	6.81	5.97	7.585	7.84	5.155	7.15	7.695	
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	4.77	5.13	6.85	5.67	3.48	4.94	6.825	5.49	5.58	5.585	4.595	4.69	5.76	3.505	7.105	4.115	4.55	5.775	
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	2.99	2.63	3.015	1.73	1.77	4.48	0.78	2.95	2.36	2.12	0.01	1.32	2.235	3.42	2.27	2.46	
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	10.82	9.635	10.55	9.81	9.34	10.17	12.245	10.535	10.345	9.21	9.835	9.705	9.09	9.55	10.415	9.505	8.15	10.535	
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	10.855	9.775	10.705	10.09	9.375	9.97	12.42	10.94	11.18	10.13	10.79	9.455	9.165	10.475	10.86	9.205	9.13	10.98	
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	7.47	2.105	6.945	5.38	4.8	6.59	7.68	4.095	3.8	5.83	4.15	1.28	4.06	8.99	6.62	
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	7.61	8.42	7.29	7.97	9.005	8.97	6.695	7.02	7.2	6.94	7.155	8.53	8.75	6.39	6.935	8.49	8.65	6.905	
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	6.24	7.4	7.905	6.55	7.43	6.93	6.99	6.8	5.865	6.58	6.57	8.15	7.305	5.57	6.91	6.29	7.02	7.125	
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	7.055	7.245	7.42	7.37	7.845	7.63	6.595	6.73	6.735	6.93	7.05	7.99	7.665	6.27	6.82	6.025	6.85	6.62	
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	6.385	6.33	7.11	6.96	6.355	7.33	6.15	6.555	6.065	6.39	6.665	7.6	6.08	6.16	7.335	6.975	6.52	8.115	
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	4.95	3.915	4.7	5.58	4.66	4.18	4.555	4.045	4.69	4.97	4.82	4.455	4.85	3.965	4.865	3.345	4.6	4.66	
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	6.08	4.465	5.585	5.22	4.885	6.88	5.54	5.56	4.9	5.305	5.265	5.535	4.685	4.955	5.295	5.66	4.0	5.63	
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	4.105	4.6	3.825	7.0	2.61	2.88	2.9	3.755	3.385	3.715	6.355	5.16	4.65	2.865	3.125	5.34	6.12	3.17	
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	7.855	7.075	7.72	7.07	7.06	8.25	7.55	8.085	6.78	6.33	7.37	7.235	6.225	7.215	8.46	7.955	6.96	7.72	
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	8.005	8.46	8.605	8.42	9.225	8.6	7.475	8.19	7.925	8.12	8.46	8.615	8.815	7.65	9.125	6.685	8.63	9.24	
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	4.405	5.215	5.305	6.13	2.24	3.51	5.9	5.805	5.35	4.805	6.12	4.26	2.695	5.525	7.18	4.64	7.135	
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	1.665	2.05	2.37	1.13	0.69	0.38	3.325	3.17	1.935	1.98	2.19	1.9	2.88	2.135	1.945	0.69	1.41	2.14	
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	4.2	2.655	5.915	4.04	2.21	5.705	6.12	4.05	3.03	4.155	2.215	2.71	3.49	5.315	2.03	2.21	4.005	
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	5.045	5.795	6.49	6.26	4.5	5.31	4.925	5.335	4.74	4.585	5.545	5.65	4.83	4.945	4.505	5.885	5.07	5.235	
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	8.17	6.545	7.095	7.09	6.535	7.53	8.5	7.595	7.085	6.535	7.26	6.835	6.185	6.485	7.415	6.66	5.16	7.28	
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	1.33	1.27	1.72	1.47	0.6	1.885	2.01	3.335	2.515	1.835	1.88	2.32	3.07	0.0	5.355	
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	1.52	0.74	2.05	0.78	1.395	2.39	2.68	0.65	2.29	2.925	5.495	
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	11.11	9.99	12.355	11.69	5.955	7.77	11.495	11.335	9.315	10.595	10.56	9.135	6.23	8.31	10.545	4.46	7.75	10.445	
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	3.985	0.86	5.79	0.52	2.53	3.04	3.58	2.55	2.275	3.765	4.41	3.54	3.715	3.355	4.12	3.96	3.75	
214.0911615_MZ	C10H17NO4	Un	1.0	None	None	None	None	Propenoylcarnitine	Propenoyl-L-carnitine                 		None	None	None	5.59	3.28	3.98	3.2	3.96	5.94	3.7	4.38	4.01	4.625	3.93	4.57	3.97	3.865	4.38	5.17	2.74	4.04	
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	1.35	1.685	2.23	3.28	3.28	3.36	2.46	3.02	2.46	1.73	3.07	3.83	1.75	3.735	
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	3.575	2.51	4.81	4.1	3.0	0.01	5.36	6.13	3.385	4.605	5.69	2.07	2.66	3.68	5.75	1.645	4.98	
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	4.89	3.77	3.735	4.24	5.03	5.01	5.605	4.39	5.75	5.005	5.45	4.005	3.9	5.815	4.695	3.455	4.6	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	5.89	5.555	4.49	5.9	6.205	5.18	5.355	6.37	5.555	5.66	6.215	4.93	6.88	6.165	6.815	4.35	6.74	6.635	
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	7.345	7.12	5.345	7.27	7.505	6.45	6.695	7.925	7.04	6.95	7.835	6.92	8.135	7.74	8.15	2.455	7.83	7.995	
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	4.98	4.94	3.585	5.74	2.975	4.585	4.385	3.7	4.795	4.43	3.87	4.0	5.19	0.06	5.37	
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	3.805	2.04	3.425	1.36	1.62	2.38	4.68	2.485	3.61	3.98	3.65	2.455	2.435	4.755	3.92	2.23	4.71	
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	8.38	8.985	8.6	7.62	10.255	9.99	6.545	8.355	6.835	7.635	7.44	9.17	10.145	6.75	7.2	9.705	10.41	7.08	
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	7.275	6.3	7.07	6.77	6.56	7.9	6.32	6.725	6.295	6.155	6.19	7.175	6.63	6.295	6.42	7.485	5.78	6.455	
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	7.34	6.27	6.305	6.55	4.66	4.35	10.56	8.485	7.125	5.065	8.685	5.035	4.17	5.705	9.22	2.6	3.87	8.62	
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	4.01	2.35	7.235	4.71	3.25	2.265	3.35	3.92	3.825	
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	5.275	6.99	6.64	7.12	7.65	6.5	5.965	6.085	6.805	7.19	6.495	7.015	7.245	6.62	7.355	6.91	6.53	8.11	
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	2.645	3.465	4.595	1.77	3.7	1.88	4.74	2.05	1.06	1.695	2.015	4.35	4.545	1.175	2.87	6.845	1.63	1.535	
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	6.67	8.495	6.125	6.61	8.285	9.54	5.225	5.39	4.55	6.6	5.17	8.715	8.945	4.94	5.495	7.995	8.64	5.585	
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	3.96	0.88	3.97	6.19	4.92	4.23	2.93	3.405	2.89	3.645	2.925	4.995	4.18	2.95	3.425	2.51	3.86	3.555	
216.1239392_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	2.42	4.365	2.57	5.32	2.53	3.895	5.5	5.385	
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	4.3	0.26	0.33	1.49	1.02	0.89	0.47	0.37	0.195	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	3.835	2.495	3.27	3.15	3.535	3.65	5.425	3.97	4.47	4.815	2.845	5.36	4.985	5.45	0.82	3.91	5.22	
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	4.11	3.735	6.72	3.97	2.775	3.23	4.23	5.05	3.135	3.355	4.125	3.595	2.705	4.655	5.815	1.465	3.3	3.925	
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	9.015	9.235	8.905	9.37	9.175	9.0	8.03	8.96	8.43	8.815	8.94	9.235	9.39	8.565	9.29	9.01	9.51	9.17	
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	7.2	6.51	6.48	6.2	6.415	7.36	5.33	6.33	5.895	5.995	5.785	6.825	6.695	5.8	6.11	6.925	5.65	5.935	
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	4.725	5.2	4.965	5.28	3.47	3.98	6.63	5.44	5.09	4.505	5.52	3.085	3.855	4.845	6.31	4.97	5.845	
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	8.56	7.33	9.21	8.68	6.635	6.98	11.815	8.955	9.46	8.335	9.99	7.15	7.52	8.175	10.58	5.32	7.11	10.59	
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	4.75	6.03	5.125	6.85	3.85	2.89	3.135	3.01	6.5	3.595	2.71	4.685	4.93	2.7	
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	2.73	1.25	2.24	2.68	4.5	2.37	1.71	
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	6.045	5.685	7.03	6.89	6.43	5.87	5.945	6.765	6.15	6.455	6.265	5.725	5.32	6.02	6.215	3.1	5.14	6.75	
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	8.3	6.69	7.925	6.84	6.415	7.2	8.915	7.875	7.435	6.735	7.2	6.945	6.35	6.89	7.685	6.295	6.47	7.875	
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	5.24	2.98	4.47	4.61	4.45	5.96	6.11	4.975	5.365	4.69	5.4	2.365	5.03	5.19	6.505	5.765	4.91	7.26	
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	4.24	5.145	6.035	6.05	6.27	2.49	6.17	6.285	5.72	6.25	6.16	4.74	5.305	6.27	7.185	5.33	6.78	
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	0.93	1.535	0.01	5.365	5.505	4.47	5.495	4.865	3.94	4.92	6.025	
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	5.6	5.305	5.965	5.92	5.705	4.78	5.465	5.87	5.215	5.42	5.385	5.49	6.47	5.26	6.135	4.24	5.11	5.285	
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	8.78	8.655	9.205	9.38	9.375	8.06	9.73	8.905	9.16	8.47	10.395	6.935	9.355	9.475	10.98	7.655	10.19	10.725	
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	3.675	2.91	4.865	3.63	4.39	6.125	4.43	5.985	5.07	5.745	2.34	4.4	4.49	5.295	3.06	7.105	
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	3.26	3.4	4.63	2.955	2.05	1.0	7.04	
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	5.115	3.58	5.29	2.97	2.3	6.8	3.095	5.815	4.23	2.89	4.17	6.115	2.865	3.74	4.605	7.61	1.77	3.9	
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	2.385	2.085	6.4	5.45	3.295	2.94	3.76	3.96	3.715	3.285	5.09	3.515	2.99	2.06	3.585	2.51	3.15	2.04	
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	5.44	4.545	2.6	3.4	5.28	4.34	4.12	4.35	3.355	3.63	5.315	1.6	3.515	6.065	4.26	
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	7.88	6.02	8.3	5.47	6.74	8.6	6.175	6.96	5.05	5.59	5.565	7.035	6.01	5.375	6.535	4.915	4.3	5.165	
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	3.51	1.35	4.05	3.85	5.09	4.73	4.85	3.51	3.905	2.365	3.57	1.945	4.48	5.01	5.4	5.195	2.33	5.115	
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	4.835	5.27	2.96	4.32	5.465	3.87	4.58	4.665	4.42	5.095	5.22	4.92	4.855	4.975	4.86	4.97	5.61	4.6	
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	5.29	4.075	5.585	4.83	3.46	4.12	4.78	5.735	4.29	4.095	5.625	4.065	1.78	5.56	6.275	2.88	4.86	
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	1.87	4.78	5.22	2.175	2.6	0.52	2.65	3.08	1.88	2.42	1.64	0.875	2.08	1.63	
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	9.095	10.04	10.595	10.97	11.19	10.17	9.755	9.26	10.365	9.685	10.575	9.125	11.06	10.21	10.39	9.445	11.27	10.62	
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	3.38	0.6	6.855	0.95	2.96	0.72	1.52	4.675	1.245	0.815	1.18	2.46	1.35	
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	7.73	6.6	5.015	4.3	7.59	9.27	6.37	6.465	7.71	5.47	6.35	7.705	6.12	7.48	5.705	8.955	6.7	6.445	
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	4.035	4.01	3.01	2.98	3.085	4.57	2.515	2.975	2.905	3.86	2.455	5.69	5.085	2.735	3.565	6.34	1.64	3.915	
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	2.6	2.76	4.07	2.67	2.34	2.635	1.525	3.02	2.08	3.7	3.32	3.24	3.06	2.795	3.92	2.23	
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	3.765	4.32	3.485	4.13	5.45	3.15	4.045	4.385	3.62	4.36	4.56	5.065	4.58	4.63	4.095	5.395	5.11	5.23	
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	7.685	6.475	7.12	6.81	6.765	8.36	6.555	6.85	6.495	6.47	6.305	7.51	6.675	6.6	6.38	8.155	6.46	6.285	
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	2.22	4.81	1.675	4.75	5.43	2.185	2.52	2.815	3.735	3.555	2.795	5.295	3.955	2.925	3.53	4.25	4.175	
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	6.44	6.01	6.68	6.29	5.035	5.65	6.3	6.15	5.875	5.69	5.9	5.67	5.87	6.035	5.97	6.17	5.21	5.82	
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	5.495	4.29	5.74	3.68	3.88	3.08	6.005	5.585	5.01	4.915	5.035	5.27	4.15	5.415	5.35	3.995	5.31	5.455	
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	5.465	3.99	6.955	5.15	3.51	4.53	7.57	5.885	5.575	5.415	5.195	4.09	4.0	5.405	5.84	4.33	3.5	5.55	
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	6.44	5.675	6.51	5.98	5.795	4.96	7.345	6.72	6.2	5.84	6.065	6.325	5.065	6.085	6.585	5.365	5.01	6.365	
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	2.78	4.21	4.93	1.56	2.57	
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	7.48	4.765	8.15	5.61	6.22	8.19	6.87	7.345	2.13	3.88	5.55	6.565	1.21	5.675	6.135	5.025	
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	2.94	2.76	0.32	5.5	2.595	5.395	2.3	1.24	2.42	2.425	2.2	2.79	2.05	3.32	0.07	1.74	
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	8.595	8.495	10.48	8.16	2.27	5.13	9.52	8.945	6.625	7.24	8.395	8.87	4.14	4.575	10.11	6.94	6.975	
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	3.33	3.13	3.71	1.8	2.34	3.5	4.195	2.97	5.02	3.8	3.13	
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	8.97	8.885	9.965	9.08	5.19	7.07	8.885	9.05	8.09	8.93	8.16	9.785	6.57	7.0	8.6	5.08	7.64	8.035	
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	3.84	3.54	7.26	2.68	4.725	2.94	1.65	3.235	2.25	5.19	2.62	3.4	
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	4.2	4.525	3.845	4.39	3.76	3.72	6.79	5.935	5.0	4.48	6.215	3.375	2.8	5.615	6.88	2.96	6.36	
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	10.3	9.33	9.95	9.4	9.66	11.13	8.83	9.535	9.12	9.0	8.9	10.03	9.49	9.18	9.11	10.655	8.88	9.09	
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	8.17	7.565	8.21	7.77	7.64	9.36	7.15	7.55	7.5	7.165	7.22	7.99	7.645	7.32	7.345	8.545	6.9	7.27	
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	3.825	1.87	2.705	1.97	1.65	3.63	2.835	2.33	5.085	4.135	3.04	2.95	2.595	6.76	3.225	3.935	3.73	6.22	
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	7.865	3.565	1.51	3.25	1.79	1.23	2.51	1.185	8.03	7.715	3.265	2.12	5.68	7.78	7.23	6.9	6.86	8.415	
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	5.31	4.885	4.4	5.14	5.575	4.2	6.42	5.345	6.52	5.865	6.15	4.415	4.3	6.52	5.415	3.76	5.28	6.055	
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	6.93	4.12	7.57	3.43	3.65	2.52	2.75	2.79	
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	7.385	6.055	7.43	2.82	7.67	7.93	5.445	5.46	4.13	5.525	5.745	8.225	4.935	4.075	5.765	7.3	7.81	6.2	
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	4.115	5.735	5.25	5.82	5.905	5.61	5.78	5.33	4.49	5.235	5.615	6.045	6.225	5.015	5.865	6.335	5.6	5.935	
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	4.395	4.1	4.66	3.67	4.175	2.91	4.145	4.48	3.755	2.205	4.05	3.86	3.145	4.31	4.375	5.72	4.17	4.425	
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	7.37	6.875	7.665	7.2	6.685	7.47	8.955	7.545	7.86	6.815	7.05	6.77	6.545	7.075	7.52	6.39	6.29	7.535	
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	6.16	6.405	6.4	6.43	4.815	6.17	6.495	6.145	5.855	6.015	6.025	6.31	5.545	5.545	6.6	4.91	4.93	6.12	
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	7.135	6.39	6.77	7.13	4.765	5.99	6.77	6.885	6.515	6.34	6.575	6.545	5.77	6.085	6.81	6.085	5.69	6.935	
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	10.35	9.525	9.375	9.3	9.54	10.1	10.54	9.92	9.56	8.235	9.175	9.51	8.755	8.81	9.53	9.07	8.15	9.345	
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	7.01	3.205	10.72	6.0	10.18	7.485	4.14	4.625	6.505	2.05	4.32	8.125	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	6.33	5.815	5.69	5.89	6.675	6.49	5.34	6.2	5.67	5.455	6.045	6.975	5.76	5.94	6.035	8.27	5.99	7.46	
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	7.51	5.745	7.08	6.69	5.67	6.02	8.635	7.57	7.63	6.575	7.31	6.295	5.845	7.09	7.3	5.765	5.33	7.44	
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	6.745	7.035	6.28	3.36	9.22	8.25	5.11	4.685	3.22	6.485	4.635	7.99	8.365	5.05	5.55	7.92	7.39	5.215	
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	6.815	7.635	7.27	7.98	8.175	6.84	7.025	7.295	6.72	7.48	7.54	7.39	7.675	6.59	7.66	6.21	7.67	7.855	
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	6.36	7.025	6.715	7.22	7.425	6.66	6.78	6.765	6.02	6.56	7.565	7.1	7.48	5.895	7.125	6.19	6.77	8.005	
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	8.575	8.56	8.595	8.79	9.035	8.77	7.66	8.395	7.88	7.865	8.33	9.17	8.78	7.75	7.965	9.19	8.6	9.1	
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	7.825	9.23	7.885	9.72	9.76	8.15	6.12	7.67	8.48	8.37	7.475	8.715	8.31	8.39	8.58	9.16	7.95	8.68	
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	6.695	6.635	7.315	6.97	6.64	3.47	7.335	7.585	5.91	6.3	7.59	5.645	5.455	5.6	8.325	5.545	5.9	7.78	
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	6.6	9.07	3.945	7.82	7.945	4.77	4.24	2.91	7.465	1.77	5.4	7.13	7.0	2.935	
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	6.33	6.0	6.285	6.8	4.96	5.29	7.79	6.42	6.435	6.355	5.695	4.825	5.7	5.555	6.325	3.905	4.68	6.54	
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	6.015	5.86	5.88	6.66	5.685	6.3	5.36	5.77	5.52	5.07	5.81	5.985	5.375	4.89	6.15	5.86	4.82	5.805	
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	4.395	5.37	6.03	2.65	5.795	5.855	5.11	4.445	6.3	3.19	2.45	5.16	7.215	4.09	6.58	
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	3.01	2.46	7.03	3.31	1.97	4.0	1.68	4.77	6.79	2.55	5.57	
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	3.235	4.975	4.68	0.87	2.625	3.61	3.125	3.645	2.45	2.935	2.91	3.96	3.235	3.245	3.39	3.68	3.55	3.275	
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	7.37	5.845	8.935	6.81	4.97	6.0	8.495	7.485	7.36	6.345	6.98	6.12	5.53	6.3	7.35	2.895	5.18	7.28	
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	5.705	4.64	5.665	4.88	3.565	4.32	6.215	5.51	4.82	4.95	5.055	5.065	4.635	4.695	5.88	1.63	2.93	5.47	
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	8.97	7.735	8.96	8.07	8.03	9.58	7.885	8.515	7.835	7.98	7.84	8.47	8.14	7.805	8.735	9.09	7.38	7.8	
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	6.35	6.01	6.235	6.12	4.81	5.71	7.625	6.415	6.94	6.58	6.335	5.265	5.345	6.495	6.595	3.335	5.15	6.62	
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	7.91	7.305	7.835	7.64	6.58	8.23	8.97	8.01	8.32	7.955	8.53	6.655	7.93	8.005	8.75	5.795	7.33	8.08	
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	4.0	6.145	6.695	4.16	3.325	5.495	5.18	3.845	5.895	7.875	
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	6.585	3.01	5.87	6.14	4.04	7.15	7.26	4.62	3.175	6.505	3.935	2.79	3.755	8.69	6.375	
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	6.47	5.83	8.505	6.3	3.685	2.71	9.59	6.47	5.155	7.905	6.58	7.18	6.015	8.8	10.605	3.66	3.52	7.175	
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	7.075	6.385	5.425	7.38	1.92	4.09	6.33	8.265	6.03	5.78	7.94	4.965	4.205	6.7	9.505	4.24	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	2.9	3.3	7.75	5.185	5.255	3.02	5.91	1.87	5.27	6.44	3.8	7.485	
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	4.605	4.75	6.185	5.14	6.685	5.61	4.355	3.955	5.59	3.17	2.565	4.52	7.105	5.87	
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	6.125	4.8	5.39	5.11	5.135	6.64	3.88	5.185	4.715	5.025	4.64	5.785	4.96	4.825	4.75	6.45	4.36	4.345	
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	9.015	7.12	7.765	6.75	7.235	8.34	9.37	8.515	8.155	7.765	8.365	8.295	7.03	7.84	8.225	8.35	7.62	8.76	
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	4.52	4.115	4.825	4.72	4.775	4.97	4.595	3.81	2.86	2.14	4.33	2.655	3.175	4.64	4.265	4.83	3.455	
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	4.27	4.75	5.68	4.3	4.51	4.885	4.185	4.75	3.44	5.675	4.41	4.365	3.335	
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	1.885	7.72	2.87	2.95	5.64	6.055	3.115	1.32	0.965	1.41	1.195	6.705	6.15	1.6	3.61	0.37	
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	5.41	4.47	5.975	5.66	3.045	5.57	4.065	5.34	4.305	4.61	5.125	5.485	1.72	5.14	5.335	3.56	1.71	3.665	
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	3.605	5.455	4.55	4.975	4.85	2.2	0.0	6.165	3.35	4.71	3.85	
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	9.595	8.16	9.15	8.5	8.765	10.54	7.465	8.78	7.77	8.14	7.85	9.445	8.63	8.065	8.04	10.06	7.87	7.95	
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	5.98	5.735	5.305	6.18	5.33	6.43	5.23	5.765	5.405	5.235	5.72	5.86	5.485	5.32	5.235	5.795	4.97	5.935	
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	4.27	3.5	4.45	2.93	8.045	5.655	5.675	3.23	5.365	3.91	1.83	4.92	5.98	2.89	6.605	
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	5.37	4.365	5.415	4.44	6.07	5.61	3.475	5.435	4.83	4.95	3.045	6.14	5.775	2.775	7.135	7.355	6.2	6.855	
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	6.855	7.895	7.085	7.64	7.615	8.23	6.28	6.98	6.93	6.9	6.835	8.495	8.015	6.72	7.255	8.285	7.5	7.47	
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	7.565	6.555	7.11	6.68	6.945	8.12	6.435	6.945	6.665	6.485	6.705	7.625	6.575	6.96	7.05	7.95	7.06	6.74	
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	6.425	5.395	5.86	5.44	5.29	6.71	5.57	5.84	5.515	5.36	5.27	6.16	5.565	5.555	5.345	6.465	5.35	5.23	
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	7.735	6.685	6.22	5.18	5.415	5.13	11.14	8.94	8.325	6.265	9.615	5.095	5.16	7.405	9.905	3.13	6.2	10.075	
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	10.215	8.685	9.195	9.94	6.18	6.88	10.135	11.245	7.215	6.945	10.515	7.14	4.915	6.57	12.215	2.8	4.41	10.425	
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	8.76	9.155	9.56	6.46	7.09	3.04	9.66	8.27	1.68	10.1	3.54	5.135	6.25	10.35	
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	5.225	4.715	6.065	5.78	4.49	5.91	5.48	4.98	4.975	4.94	5.305	6.395	4.63	5.18	5.39	6.545	4.09	5.605	
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	6.56	6.545	7.39	7.12	6.4	7.56	6.5	6.92	6.47	6.11	6.84	7.155	5.935	6.315	7.25	7.93	5.74	7.255	
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	8.18	9.265	8.425	9.47	10.09	8.51	7.445	8.19	9.055	9.75	7.88	8.3	7.9	9.305	9.41	8.4	6.67	10.38	
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	3.21	4.365	2.87	4.25	4.56	2.57	3.91	2.47	4.64	2.79	3.77	
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	2.91	3.86	3.01	3.23	3.765	3.13	1.88	3.515	2.5	3.1	4.835	2.38	5.25	
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	3.475	3.2	3.26	3.23	4.97	3.76	3.39	2.99	3.385	2.94	4.08	5.095	3.57	5.315	
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	12.53	12.94	13.55	12.98	9.39	11.53	12.385	12.565	11.885	12.435	11.895	13.17	10.61	11.08	12.415	8.605	10.92	11.77	
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	2.63	2.48	4.06	3.315	2.63	2.625	2.87	3.0	1.485	4.06	3.63	0.69	3.755	3.17	3.8	
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	4.695	6.705	5.755	6.18	6.75	8.0	4.615	5.305	3.97	5.42	5.44	8.12	6.9	4.105	5.37	6.125	6.41	5.69	
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	3.625	4.565	6.96	5.09	5.7	2.47	3.4	4.45	3.64	4.9	5.25	4.44	5.635	3.33	6.275	3.16	5.01	6.39	
230.1755789_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	0.48	0.07	0.05	4.01	0.06	1.59	5.46	
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	6.865	8.195	10.37	7.69	8.31	7.78	5.61	8.34	7.92	7.305	8.1	7.205	8.185	6.87	7.125	7.25	6.89	7.465	
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	7.685	6.365	7.155	6.53	6.845	8.61	5.675	6.84	5.93	6.365	6.07	7.33	6.81	6.34	6.1	7.975	5.88	5.74	
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	3.36	3.215	1.92	4.05	3.405	3.0	5.8	2.17	5.32	1.83	6.36	
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	8.805	9.595	8.805	9.68	10.005	9.33	7.305	8.38	8.725	8.795	8.46	9.09	8.85	9.06	9.18	8.825	8.4	9.245	
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	2.895	3.055	2.15	3.99	1.6	1.68	2.5	2.235	2.67	2.975	2.8	3.305	1.68	3.3	3.065	2.97	4.39	3.295	
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	4.05	1.945	4.76	1.34	2.325	3.875	4.09	0.675	2.17	2.77	1.29	1.42	5.52	3.125	
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	5.78	6.2	5.855	6.7	6.115	4.71	5.64	6.38	5.44	5.665	7.675	4.905	5.83	5.88	5.83	4.18	5.8	6.995	
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	7.7	5.97	7.535	6.09	5.35	5.2	11.31	8.185	8.285	6.55	7.885	5.035	5.12	7.575	8.515	3.515	6.36	8.74	
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	5.455	3.86	5.06	4.06	4.09	8.425	6.225	5.955	4.525	6.215	2.61	1.885	5.71	7.105	3.66	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	5.56	4.74	4.895	4.19	3.63	8.39	6.3	5.395	4.35	6.045	2.265	3.39	5.195	6.805	3.92	6.53	
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	5.58	2.805	3.55	1.57	3.45	4.07	3.205	3.64	3.005	3.815	3.6	5.235	2.595	3.105	3.765	5.04	3.29	3.785	
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	6.79	5.2	6.215	5.29	4.86	4.94	6.855	6.43	5.445	5.78	5.935	5.55	4.665	5.125	6.405	3.015	4.15	6.495	
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	6.085	4.755	5.875	4.98	3.76	4.44	5.27	5.565	4.615	5.105	5.685	5.525	3.515	5.31	5.76	3.87	3.66	5.365	
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	7.055	6.165	6.46	6.58	6.225	6.83	6.465	6.37	6.325	6.59	6.05	7.15	5.39	7.0	6.885	6.9	7.38	6.285	
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	5.2	4.27	6.35	4.31	4.56	6.6	6.495	5.865	5.945	4.915	5.76	4.555	5.185	5.82	6.965	6.405	4.97	6.965	
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	3.62	0.33	4.035	0.74	3.41	5.49	4.98	5.19	4.99	5.615	2.03	2.57	3.675	5.975	5.655	
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	6.42	3.2	6.195	5.09	3.455	7.52	6.13	5.82	6.415	5.82	5.29	6.155	6.715	5.98	7.225	6.365	4.86	7.225	
231.9685096_MZ	C10H19NO5_circa	Un	1.0	None	None	None	None	Provisional assignment. Hydroxypropionylcarnitine	Hydroxypropionyl-L-carnitine                 		None	None	None	3.43	0.01	2.69	3.93	0.24	2.81	2.21	2.24	1.63	4.26	0.86	
232.0596310_MZ	C10H19NO5	Un	1.0	None	None	None	None	Putative assignment. Hydroxypropionylcarnitine	Hydroxypropionyl-L-carnitine                 		None	None	None	6.32	5.565	6.83	5.54	5.845	6.92	6.725	6.84	5.43	4.86	6.56	5.885	5.49	6.255	7.235	6.74	5.96	6.465	
232.0957024_MZ	C10H19NO5	Un	1.0	None	None	None	None	Hydroxypropionylcarnitine	Hydroxypropionyl-L-carnitine                 		None	None	None	8.075	8.67	7.195	8.51	7.705	5.91	7.68	7.715	7.61	8.175	7.8	8.99	8.115	8.5	8.09	8.585	8.95	7.965	
232.0963494_MZ	C10H19NO5	Un	1.0	None	None	None	None	Hydroxypropionylcarnitine	Hydroxypropionyl-L-carnitine                 		None	None	None	6.165	5.725	7.915	5.87	5.725	5.01	6.475	6.06	4.11	5.66	5.425	6.635	5.13	6.245	6.415	5.655	6.36	5.36	
232.1009795_MZ	C10H19NO5	Un	1.0	None	None	None	None	Hydroxypropionylcarnitine	Hydroxypropionyl-L-carnitine                 		None	None	None	3.49	4.97	6.07	4.48	4.315	4.61	3.005	4.4	2.8	4.955	4.01	4.975	6.69	4.455	4.5	7.47	6.69	3.515	
232.1162180_MZ	C10H19NO5	Un	1.0	None	None	None	None	Hydroxypropionylcarnitine	Hydroxypropionyl-L-carnitine                 		None	None	None	3.25	2.965	2.48	4.43	3.03	3.39	2.525	3.935	3.89	2.81	3.81	3.71	3.52	3.955	3.145	1.75	1.85	5.075	
232.1386223_MZ	C10H19NO5	Un	1.0	None	None	None	None	Hydroxypropionylcarnitine	Hydroxypropionyl-L-carnitine                 		None	None	None	4.995	3.635	3.935	3.49	4.155	2.88	4.45	5.375	5.165	4.545	4.935	4.99	3.745	5.075	5.485	4.25	5.03	5.41	
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	7.01	5.45	6.77	6.15	5.41	6.88	6.615	7.455	4.39	3.79	6.135	5.935	5.435	7.735	6.135	
233.0667948_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	6.04	6.995	2.31	4.98	
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	6.84	5.365	6.525	5.51	4.985	5.71	7.185	6.385	5.735	5.57	5.215	6.175	5.195	5.56	6.475	5.665	3.24	6.085	
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	4.68	5.555	4.24	5.37	5.975	4.09	4.575	4.94	3.62	5.16	4.765	5.43	5.415	1.25	4.735	5.96	5.02	5.285	
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	0.01	2.325	2.46	1.95	1.02	0.465	3.345	2.42	2.83	2.645	6.57	2.915	
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	5.6	3.505	4.215	4.59	4.12	4.765	4.64	3.825	4.725	3.76	5.46	3.795	5.02	4.585	3.925	5.16	3.93	
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	5.56	4.56	5.395	5.39	3.075	2.43	5.22	5.3	4.64	5.19	5.345	5.14	3.035	5.035	5.805	3.82	4.64	5.24	
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	3.01	2.925	2.47	2.73	2.525	4.855	4.795	3.74	1.61	1.325	5.37	4.79	2.77	4.01	4.355	
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	3.625	3.6	4.31	3.76	3.43	3.99	2.22	2.555	1.995	4.475	2.75	2.58	2.705	1.795	3.62	3.54	2.32	2.68	
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	3.88	4.86	4.725	5.52	4.035	3.48	3.665	2.75	4.615	4.33	5.075	3.59	4.4	6.52	3.82	7.625	5.41	4.88	
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	3.34	3.855	3.33	2.44	3.435	3.4	4.23	6.225	5.05	6.29	5.11	4.65	
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	5.51	5.72	3.03	5.79	5.67	3.31	4.875	4.575	3.995	5.21	4.2	5.465	5.28	5.89	5.085	5.695	6.69	4.765	
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	8.485	8.72	7.965	9.04	8.585	7.98	8.32	8.46	8.15	8.17	8.45	8.48	8.485	8.54	8.5	8.505	9.1	8.615	
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	4.595	4.85	3.175	5.33	3.47	4.48	4.485	4.69	4.265	4.53	4.375	4.085	3.16	3.855	4.595	1.37	4.625	
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	3.98	6.495	4.06	4.95	4.04	4.54	3.605	4.805	5.67	4.83	3.94	3.825	5.56	5.69	5.915	3.925	5.21	6.19	
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	5.09	3.155	5.72	2.705	2.87	4.72	4.21	3.05	3.89	4.21	2.58	2.115	3.275	4.88	3.57	0.61	3.075	
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	5.83	5.53	7.46	6.87	5.79	4.27	7.08	6.425	6.965	6.04	6.22	4.035	4.8	5.995	6.48	5.65	4.5	5.9	
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	8.38	5.905	7.215	6.9	7.98	9.09	2.965	8.475	7.3	6.68	7.695	6.47	7.86	2.635	8.095	6.24	6.33	7.72	
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	6.98	4.76	7.39	5.03	5.48	8.04	5.925	6.3	4.04	4.07	4.745	6.25	3.805	5.255	5.575	3.335	0.84	4.365	
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	2.365	2.925	4.24	4.375	4.14	2.88	4.615	2.12	7.295	3.83	6.18	
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	4.34	4.38	3.84	3.49	5.015	6.22	2.445	3.37	3.675	4.28	3.415	5.195	5.63	2.89	4.245	4.37	5.95	3.525	
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	8.695	6.275	8.345	7.59	6.625	7.73	7.655	8.065	6.925	7.0	7.32	7.62	6.34	6.965	8.34	7.59	5.88	7.41	
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	7.265	5.41	6.235	5.48	5.925	7.21	5.67	5.735	5.61	5.855	5.725	6.04	5.425	5.885	5.525	6.52	4.73	5.535	
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	8.51	7.305	8.12	7.33	7.76	8.92	7.535	7.745	7.335	7.4	7.22	8.21	7.315	7.26	7.545	8.67	7.42	7.32	
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	2.455	4.08	2.67	3.59	4.94	4.28	3.685	2.975	2.96	5.7	3.02	5.435	4.24	5.545	1.74	3.56	4.15	
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	9.25	7.97	8.735	8.27	8.44	10.05	7.505	8.465	7.93	7.91	7.885	9.085	8.31	7.925	8.07	9.565	7.62	7.78	
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	8.545	2.335	2.895	4.88	3.03	4.86	3.675	8.69	8.345	4.345	3.23	6.465	8.51	7.96	7.49	7.57	8.95	
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	4.2	5.73	5.75	2.27	2.235	5.375	4.73	5.84	2.38	
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	0.45	5.645	6.14	2.14	2.08	3.0	1.56	5.22	2.09	
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	2.9	5.455	5.53	5.38	5.875	3.03	4.555	5.34	5.51	5.615	5.645	5.32	6.35	5.835	5.55	3.345	5.61	5.395	
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	8.54	7.88	5.625	6.7	5.945	9.16	6.34	7.13	6.785	6.535	6.76	8.755	5.195	6.425	4.69	9.33	5.945	
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	6.22	3.71	6.82	3.88	2.86	9.29	7.39	7.03	5.685	7.105	3.29	7.015	9.005	3.64	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	8.74	8.575	9.63	9.41	8.455	8.66	8.285	8.21	8.595	8.42	8.725	8.795	8.215	8.345	8.845	7.585	7.91	9.185	
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	4.705	4.79	5.9	3.97	4.66	4.05	3.295	4.165	2.94	3.325	4.37	6.355	4.685	3.405	4.68	5.655	4.42	4.025	
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	5.535	4.525	6.38	5.36	4.385	2.75	6.37	5.31	5.745	5.19	5.03	4.815	4.295	5.61	5.975	4.83	3.86	5.325	
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	7.15	6.19	7.52	5.88	6.32	6.31	7.855	6.885	6.865	6.375	6.61	6.155	5.94	6.695	7.4	6.315	5.1	6.43	
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	6.84	6.755	6.785	6.45	6.32	6.44	7.425	6.87	6.69	6.48	6.465	6.965	5.85	6.965	6.715	6.56	6.99	6.785	
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	6.755	6.3	9.605	6.5	6.995	8.16	5.925	8.14	5.735	6.065	6.05	7.135	5.985	5.08	6.485	6.11	5.51	6.72	
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	3.19	3.31	6.7	5.77	2.39	2.18	2.48	4.21	3.81	1.07	5.25	4.485	3.355	3.345	6.68	3.74	2.24	5.485	
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	6.915	7.165	6.36	7.52	5.67	6.27	6.98	7.3	6.2	5.9	6.795	6.435	5.48	6.565	6.73	4.68	5.48	6.765	
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	5.465	7.69	7.7	2.77	7.435	10.34	2.675	3.585	3.965	4.97	4.51	9.73	6.97	3.98	4.23	6.98	7.51	4.02	
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	5.66	6.47	5.61	3.83	6.475	6.5	4.8	5.24	4.565	5.845	5.325	7.495	6.915	4.26	5.145	6.745	6.82	5.4	
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	6.88	7.3	6.745	8.21	7.615	5.98	6.9	7.38	7.115	7.15	7.41	7.57	7.435	7.215	7.495	6.29	7.29	7.9	
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	4.82	5.335	4.485	5.4	6.58	4.99	4.28	5.505	4.295	5.165	5.79	6.275	6.32	5.315	5.045	5.755	5.99	4.975	
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	2.12	6.32	0.52	2.87	2.15	0.635	0.645	5.955	0.695	1.28	2.74	4.05	5.705	6.365	5.735	2.52	6.32	
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	5.595	4.81	5.66	3.34	4.73	3.34	3.91	3.945	6.245	1.52	3.945	1.57	6.295	2.775	
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	8.68	7.185	8.225	7.64	7.945	9.53	6.38	7.86	7.11	7.185	6.95	8.565	7.605	7.105	7.2	8.98	6.68	6.915	
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	5.565	5.405	5.13	5.36	5.87	5.47	6.095	5.93	4.89	5.63	5.62	5.795	5.63	4.42	6.05	4.445	5.19	5.925	
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	5.975	5.57	6.165	5.29	4.965	3.38	8.58	7.335	7.08	5.965	6.905	3.735	3.75	7.4	8.645	3.8	5.44	7.715	
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	4.94	3.76	3.2	2.13	3.39	3.16	2.84	3.02	1.56	1.41	2.915	4.225	1.81	2.155	5.395	1.9	2.8	
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	3.13	2.37	2.42	3.23	3.41	2.82	2.065	4.97	1.72	3.9	4.96	2.75	2.26	
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	4.14	4.895	4.385	4.93	2.95	4.7	4.865	4.125	4.42	4.69	3.515	4.075	3.615	4.475	3.64	2.78	4.69	
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	8.265	7.46	7.99	8.46	6.885	8.3	7.91	8.535	8.0	7.76	8.295	7.76	7.285	8.08	8.66	7.15	7.31	8.02	
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	4.785	5.46	5.125	3.48	5.575	6.66	5.11	3.955	3.78	4.31	2.76	5.29	5.585	2.71	4.995	5.13	4.54	4.405	
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	8.73	7.23	7.975	7.3	7.82	9.46	7.35	7.875	7.81	7.695	7.17	8.42	8.11	7.245	7.31	9.27	7.32	7.055	
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	8.71	7.31	7.525	7.66	7.245	8.19	9.06	8.345	8.165	7.275	8.275	7.595	6.74	7.44	8.235	7.79	6.61	8.18	
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	5.075	4.075	5.295	4.75	2.495	3.36	5.03	4.335	5.175	5.71	5.27	3.995	3.69	5.845	6.095	4.02	3.99	4.91	
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	6.94	6.08	6.68	6.31	6.155	7.81	5.385	6.255	5.925	5.865	5.65	6.98	6.305	5.675	5.615	7.66	5.69	5.62	
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	7.26	5.27	7.075	6.08	6.16	6.37	8.33	7.44	6.855	6.495	6.845	6.18	5.63	6.985	7.45	6.535	5.05	7.02	
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	4.89	6.45	4.18	2.61	6.615	5.74	2.95	3.06	3.27	1.98	6.375	6.395	3.52	4.26	7.115	6.6	
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	5.675	4.96	1.61	5.59	7.46	4.195	3.155	3.4	3.385	2.7	7.205	4.95	1.945	3.355	3.74	3.99	2.85	
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	3.33	5.385	3.53	4.21	5.32	5.47	5.485	5.16	5.725	5.625	4.005	5.04	4.155	5.685	2.99	5.57	6.15	
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	7.985	8.875	6.805	9.12	9.06	8.6	5.735	7.8	8.37	6.615	8.375	6.815	7.345	7.87	8.08	8.34	8.33	8.285	
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	5.61	3.545	5.71	5.97	4.25	4.745	4.43	4.81	4.49	4.67	5.42	5.495	4.555	4.85	4.385	5.65	5.505	
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	4.98	6.055	6.545	5.89	5.175	4.57	6.095	5.89	5.5	5.62	5.51	5.52	5.795	4.775	6.45	4.25	5.11	5.87	
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	4.645	5.085	5.14	5.18	3.105	5.855	5.69	4.69	6.02	5.405	3.575	3.585	4.725	5.515	3.61	5.295	
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	3.47	3.135	5.29	3.87	3.13	5.47	4.235	4.805	4.485	4.71	1.81	2.43	2.05	5.625	2.77	6.99	
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	8.33	9.28	8.375	10.23	7.98	8.15	8.725	8.665	7.74	7.86	8.765	8.465	7.425	7.895	9.885	7.33	8.88	9.1	
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	7.865	6.09	6.56	6.28	6.6	8.53	5.335	6.92	5.725	5.86	5.795	7.635	6.6	5.725	6.08	8.03	5.41	5.695	
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	7.965	6.61	5.79	5.14	5.955	6.79	8.265	7.485	7.02	5.44	6.29	6.195	5.155	6.295	6.75	5.455	4.24	6.635	
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	7.855	2.41	10.21	3.83	4.275	8.02	8.255	5.765	5.38	3.295	3.58	8.385	6.62	6.26	8.52	3.23	
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	5.505	4.48	6.615	4.83	3.91	5.21	6.895	5.84	5.35	4.545	5.42	3.725	3.67	4.605	6.075	5.43	
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	6.53	6.865	6.45	6.62	5.82	7.06	6.565	6.09	6.51	6.03	6.155	6.42	5.755	6.24	6.14	6.395	6.3	6.19	
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	9.62	8.245	11.05	8.675	10.08	8.825	12.165	10.64	9.52	12.22	9.915	8.77	11.185	13.12	8.75	10.25	11.55	
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	2.45	2.95	1.33	1.63	7.77	4.385	5.46	1.95	4.99	4.465	4.67	2.34	5.75	
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	8.38	7.375	8.935	8.64	7.08	7.98	9.71	8.03	8.94	8.26	8.64	7.875	7.9	7.595	8.65	6.45	6.57	8.97	
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	5.475	6.135	5.73	6.86	3.88	6.65	6.95	5.405	5.12	6.9	3.5	3.19	4.94	7.98	3.11	3.32	
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	7.72	5.88	8.365	6.28	4.355	5.24	10.01	8.5	7.515	5.495	7.63	4.065	3.575	6.095	9.34	3.615	5.26	7.03	
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	4.475	2.62	3.745	2.28	4.4	3.33	8.55	5.295	6.405	3.43	5.86	3.31	5.63	5.1	2.94	4.56	6.27	
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	6.12	5.22	4.71	5.6	6.03	6.12	3.615	5.165	5.075	4.64	5.14	6.635	4.54	4.925	4.81	7.63	5.47	4.785	
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	7.055	6.665	7.205	6.86	7.015	6.89	5.43	6.585	6.0	6.32	6.59	7.48	6.46	6.07	6.16	7.975	6.95	6.675	
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	6.335	5.59	6.085	6.77	4.08	5.09	6.33	5.115	5.51	6.04	5.93	5.76	4.755	5.0	6.335	3.67	3.76	5.58	
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	6.615	5.25	6.845	6.1	5.775	7.52	7.115	6.075	6.135	6.365	6.55	5.85	6.12	6.195	6.345	6.92	5.03	5.96	
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	4.77	2.96	3.52	3.79	3.2	3.52	6.685	5.015	4.83	4.14	4.135	3.94	2.22	3.86	5.36	4.355	3.9	4.94	
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	3.975	3.16	2.91	3.18	
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	4.39	3.94	7.25	3.35	7.27	3.24	2.885	4.07	3.01	2.02	5.225	5.05	3.675	2.9	7.03	2.48	1.605	
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	5.005	5.31	4.76	6.16	5.655	4.98	4.4	5.42	3.775	5.02	5.51	6.1	5.535	4.6	5.245	5.57	4.72	7.555	
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	4.875	4.87	5.285	5.23	5.71	6.16	4.565	4.09	4.68	5.01	5.115	6.33	5.655	5.055	5.26	7.13	4.41	5.655	
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	4.815	0.08	4.8	2.65	3.29	3.83	3.685	1.76	3.825	1.78	2.865	1.3	1.34	4.74	2.8	2.365	3.98	3.4	
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	4.66	5.35	5.28	
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	6.315	4.59	4.92	3.68	4.115	5.51	6.74	5.935	5.335	4.275	4.33	4.46	3.85	4.655	5.22	3.2	1.57	5.595	
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	6.35	4.365	6.835	5.87	3.445	6.29	5.755	6.51	4.37	4.595	5.56	5.29	2.095	4.17	5.885	0.98	5.485	
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	3.525	2.36	2.64	1.02	1.9	0.84	2.465	4.025	2.585	1.64	3.465	3.43	1.99	2.08	3.975	2.88	
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	5.6	6.76	6.235	5.87	7.145	4.8	6.525	7.87	6.525	7.105	7.99	4.485	7.915	7.48	9.33	5.87	8.01	9.36	
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	7.9	4.905	11.4	5.5	5.465	10.04	10.445	7.44	3.345	2.52	6.31	8.87	4.745	5.595	6.695	9.74	3.08	7.055	
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	6.84	4.765	5.875	5.41	5.84	7.21	4.365	5.695	4.33	4.97	5.09	6.395	5.115	5.085	5.18	7.07	4.36	4.89	
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	5.02	4.945	4.585	3.99	4.385	5.2	5.89	5.14	4.675	4.38	4.62	3.54	3.805	5.485	5.625	4.795	3.66	4.36	
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	5.325	2.165	5.675	3.95	2.065	4.95	5.515	3.765	4.015	4.05	2.185	2.68	4.92	4.19	2.76	4.685	
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	3.695	3.25	5.735	4.31	2.43	4.74	4.55	3.835	3.71	3.995	3.51	1.06	2.505	4.61	2.815	4.17	
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	7.225	5.0	3.915	5.79	3.465	5.34	7.21	6.585	7.465	7.025	6.315	4.39	5.895	7.355	7.305	5.595	6.46	7.625	
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	6.095	10.51	3.725	7.3	5.105	5.52	5.195	7.21	8.565	5.66	7.665	5.885	5.43	6.85	8.69	4.82	5.81	11.8	
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	7.355	6.09	7.745	8.38	5.29	5.14	8.25	7.59	6.135	5.95	7.375	5.865	3.97	5.785	8.95	6.045	6.2	7.99	
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	6.615	7.745	5.5	8.1	4.99	6.58	6.765	8.01	6.915	6.27	8.025	6.14	5.72	6.79	8.925	4.015	6.27	8.545	
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	4.015	2.51	2.92	7.215	5.075	3.91	2.32	4.98	2.3	1.12	3.82	5.8	2.11	5.555	
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	2.5	0.65	2.5	3.085	4.28	2.905	2.66	4.48	1.73	2.99	4.03	4.465	1.16	4.59	
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	5.145	5.755	6.0	5.96	5.965	4.69	5.695	5.92	5.09	6.075	5.755	5.485	5.695	3.93	8.145	5.805	5.58	7.82	
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	4.815	5.55	6.09	6.57	4.785	4.91	5.985	6.655	5.18	5.48	6.14	5.63	5.73	4.515	7.275	4.6	4.84	6.99	
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	4.765	3.86	2.03	5.65	4.705	1.54	3.74	4.88	3.9	1.83	6.4	3.685	3.74	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	5.605	7.0	6.05	6.45	5.155	3.51	7.81	6.72	6.09	5.48	7.53	4.565	4.735	5.75	9.01	4.27	4.81	7.415	
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	2.29	4.43	4.01	3.11	2.2	2.09	2.29	2.19	3.485	4.355	3.32	3.07	3.845	
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	2.8	3.61	5.03	1.58	1.055	2.645	2.74	1.995	0.0	0.0	0.98	
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	8.13	7.805	7.54	8.87	6.93	7.46	8.21	8.975	7.425	7.235	7.445	7.11	7.05	5.95	7.34	7.625	
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	5.57	2.8	8.07	3.315	6.55	7.55	5.085	3.49	2.44	5.33	1.49	4.35	2.74	
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	0.35	0.845	0.41	0.46	0.07	0.73	0.2	0.0	
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	4.27	4.675	2.34	3.13	4.62	3.19	5.31	3.595	4.495	4.975	3.3	5.005	4.75	6.545	2.34	5.51	6.07	
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	3.275	3.515	5.18	4.1	3.37	3.315	3.8	2.13	3.525	3.65	2.8	3.935	5.495	3.32	4.21	
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	10.82	9.46	10.635	9.83	8.45	8.54	13.885	11.82	11.26	9.535	11.82	8.3	8.02	10.73	12.535	6.905	8.91	12.175	
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	4.11	2.67	3.58	2.3	2.1	6.075	5.395	3.55	3.45	5.91	0.18	2.23	4.83	5.935	5.25	
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	4.62	3.02	5.365	4.125	5.93	4.62	5.39	4.87	3.215	4.075	5.005	4.18	4.635	5.03	5.66	3.67	5.135	
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	4.515	2.54	6.685	5.715	4.88	4.17	6.04	1.72	2.115	6.34	0.24	5.33	
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	4.215	2.61	5.805	4.28	4.84	6.52	5.97	5.315	5.435	4.73	4.795	4.675	5.1	5.805	6.235	5.62	3.78	6.215	
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	7.235	7.275	8.48	7.15	2.85	4.63	6.895	6.58	5.57	5.935	5.725	7.99	4.295	3.8	7.185	1.82	5.25	4.5	
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	4.18	5.04	4.75	6.12	3.88	4.175	4.015	3.2	4.645	4.465	5.595	4.675	4.215	5.66	4.04	4.34	4.925	
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	6.23	7.03	5.895	6.54	7.575	7.53	5.625	6.65	5.105	6.675	6.275	7.59	8.34	5.445	7.33	7.94	7.7	7.635	
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	3.98	5.32	5.035	5.85	5.785	4.825	4.565	4.395	5.095	5.925	5.465	4.725	4.675	5.595	3.94	3.73	6.7	
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	0.88	3.595	0.3	0.84	0.01	0.24	0.03	0.5	1.405	0.0	0.05	
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	3.515	0.27	3.32	2.51	2.18	4.83	4.235	1.92	0.25	2.115	0.505	4.275	0.39	5.08	3.16	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	5.96	6.545	6.175	5.67	7.465	3.77	4.925	5.72	5.325	6.17	6.17	6.35	6.905	4.805	6.195	5.465	6.48	5.895	
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	9.03	7.84	8.59	7.9	8.465	9.98	7.31	8.425	7.57	7.755	7.6	8.945	8.145	7.715	7.7	9.445	7.47	7.61	
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	5.71	3.595	8.66	7.81	2.49	6.76	10.29	8.735	7.715	7.17	9.455	7.2	5.945	8.08	8.655	5.88	6.22	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	4.025	3.82	4.06	5.265	3.59	2.435	4.735	3.71	2.505	5.325	3.89	3.43	2.525	4.565	3.945	3.86	4.34	
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	5.345	3.31	6.585	5.74	2.38	4.75	8.06	7.12	4.745	5.865	7.61	5.085	4.285	6.86	7.59	2.895	3.17	7.8	
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	7.14	7.315	8.335	7.55	5.37	6.99	5.23	6.485	6.635	6.05	5.975	7.73	6.855	6.435	6.745	6.87	4.51	6.645	
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	5.035	4.305	4.965	4.91	4.655	5.31	4.765	4.9	4.98	4.96	4.695	4.785	4.725	5.385	2.805	4.88	5.415	
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	5.255	3.355	4.335	3.95	2.37	2.59	7.41	5.685	4.735	4.255	5.885	1.525	2.235	5.815	6.535	0.105	2.87	6.81	
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	6.445	6.49	5.47	7.03	6.985	6.22	3.695	4.03	5.98	5.92	6.19	6.67	4.42	6.93	6.66	2.39	2.85	6.325	
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	3.03	3.82	2.085	1.38	1.6	
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	5.06	5.08	4.3	4.8	5.355	4.86	5.285	6.13	5.145	5.135	6.705	3.49	4.28	5.595	6.785	3.75	5.48	6.645	
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	6.815	5.64	8.01	6.63	4.785	4.82	6.165	6.325	5.12	5.93	5.68	5.05	4.83	5.72	6.275	3.65	4.81	5.68	
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	5.16	6.045	5.8	6.27	5.885	4.79	2.815	5.385	5.175	5.515	5.64	5.73	5.15	4.81	5.715	4.24	5.17	5.67	
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	9.655	8.635	11.965	9.22	7.015	7.79	10.57	9.505	8.44	8.61	9.01	7.93	7.55	8.51	9.5	6.275	6.61	8.9	
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	7.37	6.145	7.43	6.72	5.825	5.54	8.06	7.4	7.025	7.145	7.27	6.225	6.005	7.05	7.68	5.675	5.99	7.42	
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	7.45	7.35	6.88	7.37	5.285	6.95	6.59	7.155	6.535	6.325	7.325	7.13	5.725	6.21	7.035	6.245	6.15	6.71	
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	2.32	0.395	5.68	1.105	4.91	3.47	4.41	2.02	2.87	4.96	2.89	3.96	3.13	4.665	2.84	2.61	
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	5.57	7.27	3.005	3.75	6.915	8.22	1.02	3.13	4.35	4.835	3.81	8.335	7.335	3.14	4.32	6.17	5.54	4.07	
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	7.445	6.78	7.185	6.91	6.44	7.59	7.145	7.125	6.55	6.785	6.725	6.785	6.185	6.74	7.27	6.97	6.05	6.72	
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	4.88	3.29	4.22	3.24	4.015	5.49	2.77	4.915	3.73	3.71	4.865	4.8	3.57	4.25	5.45	5.14	2.65	4.275	
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	5.615	4.5	5.2	4.85	2.485	6.01	6.9	4.955	5.015	6.23	4.25	3.97	5.875	6.81	4.13	2.23	6.115	
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	4.705	2.39	4.325	0.35	6.48	2.395	1.78	0.44	2.74	0.175	3.355	0.195	
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	9.775	7.72	9.925	8.75	5.26	9.99	8.535	9.565	6.6	6.785	8.435	8.485	3.99	7.55	8.915	3.735	8.0	
251.0596970_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	6.42	8.435	4.175	2.33	7.815	4.95	
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	5.77	6.08	1.92	3.85	8.315	6.18	5.625	4.65	4.845	3.5	2.42	5.335	5.38	2.59	5.715	
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	7.275	7.715	8.385	6.42	6.865	7.95	6.81	5.47	5.925	5.7	6.275	7.975	6.735	5.56	5.92	7.375	6.55	5.605	
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	3.775	5.21	10.79	7.22	7.285	8.42	7.055	8.83	5.515	7.66	6.595	8.385	5.0	5.6	9.1	8.72	4.22	8.445	
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	7.135	7.595	7.965	8.95	5.975	6.54	7.555	7.89	7.83	7.655	8.32	6.975	6.705	7.625	8.26	4.58	6.87	8.52	
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	6.45	6.12	6.02	6.31	7.255	6.52	5.47	5.48	5.665	5.655	5.67	6.785	6.435	5.715	6.15	6.485	6.13	5.765	
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	8.74	8.43	8.185	9.07	6.5	7.39	8.36	9.155	8.105	8.06	8.775	7.745	7.365	8.4	9.575	4.525	6.77	8.75	
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	7.395	5.715	8.795	6.3	3.83	5.64	8.635	6.21	6.795	8.385	6.0	7.525	7.07	8.675	9.115	5.47	5.2	7.425	
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	4.34	4.33	5.89	4.04	3.8	5.895	3.015	5.51	5.33	5.72	6.325	4.36	2.88	2.89	
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	5.0	4.99	5.54	4.79	2.99	2.375	2.18	4.525	4.995	3.345	5.715	6.69	5.665	5.19	5.07	
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	8.36	7.78	8.495	8.01	7.515	7.24	9.865	8.255	8.965	7.945	8.63	7.6	7.365	8.68	8.71	7.265	8.04	9.72	
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	8.155	6.92	7.43	7.86	7.0	7.31	8.08	8.01	7.17	6.765	7.4	7.505	6.72	6.98	8.235	7.09	6.07	7.52	
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	6.925	6.005	7.015	6.24	6.745	7.0	6.555	6.43	6.115	6.29	6.195	6.355	6.04	6.21	6.48	7.49	6.06	5.945	
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	7.0	6.97	6.885	7.47	5.665	6.16	6.79	6.89	6.54	6.37	6.885	6.115	5.73	6.395	6.96	4.055	5.59	6.86	
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	8.13	7.785	8.67	5.635	5.08	7.495	8.0	6.025	6.34	6.66	7.005	4.64	4.995	6.51	4.42	3.76	6.59	
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	7.39	6.585	5.04	6.48	7.48	7.79	5.845	7.095	7.21	7.285	6.805	7.38	7.635	6.975	6.535	8.675	7.88	6.66	
251.1763922_MZ	C16H28O2	Un	1.0	None	None	None	None	7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid	0		None	None	None	1.12	1.12	0.62	2.52	1.13	0.805	1.07	2.78	0.79	0.29	0.405	0.655	0.99	1.745	
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	4.165	2.975	2.57	2.57	5.045	5.06	2.205	3.305	1.96	2.96	2.62	3.54	5.03	1.88	3.49	3.3	3.89	3.405	
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	5.72	3.7	5.645	6.6	5.285	5.02	6.36	6.445	5.295	6.005	6.13	5.875	3.355	4.87	5.495	3.35	4.31	5.085	
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	3.575	6.055	5.095	6.22	6.38	5.65	4.4	5.58	5.325	6.065	6.01	5.025	6.83	6.605	5.65	4.63	6.08	6.035	
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	6.78	3.9	3.31	5.01	7.27	6.2	4.085	4.525	6.765	4.22	4.515	4.26	4.96	4.905	5.01	4.48	7.9	4.29	
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	6.815	3.075	9.0	4.35	3.2	5.16	6.82	2.71	3.885	3.785	2.985	1.95	7.38	3.09	
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	2.65	1.9	2.55	6.27	4.24	4.615	2.47	1.92	6.23	6.375	3.62	5.295	
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	2.51	2.41	5.66	4.1	5.01	3.62	4.495	2.29	4.05	3.36	
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	8.205	9.125	8.68	9.27	9.485	9.11	8.12	8.615	8.465	8.82	8.875	9.22	9.265	8.74	8.96	8.405	8.99	9.415	
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	7.985	8.78	7.735	6.53	7.345	7.52	7.965	7.115	6.505	7.645	4.71	3.205	2.63	7.52	6.33	3.195	7.47	4.71	
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	6.76	6.24	6.28	6.76	5.05	5.54	8.125	6.72	7.185	6.04	6.66	5.565	5.55	6.475	6.775	4.14	4.95	7.1	
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	9.25	9.585	7.985	10.2	7.765	9.02	8.57	9.465	9.095	7.555	9.56	7.49	7.065	7.4	7.9	7.37	7.3	9.805	
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	9.205	7.92	8.2	8.13	7.73	8.87	9.79	8.965	8.66	7.67	9.0	8.085	7.42	7.83	8.735	8.25	7.25	9.165	
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	10.185	8.865	9.405	10.46	8.075	9.02	8.95	10.43	8.195	8.04	9.655	8.73	7.615	7.84	10.455	8.285	6.89	9.415	
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	8.085	6.705	7.925	7.07	6.965	8.36	7.6	7.6	7.18	7.065	7.125	7.43	6.96	7.1	7.52	7.91	6.68	7.32	
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	6.275	4.32	4.745	4.01	4.115	5.74	6.235	5.92	6.765	6.295	5.905	4.7	3.54	7.94	6.825	5.28	6.07	7.74	
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	1.605	2.485	0.07	0.02	2.8	4.18	1.105	1.305	0.965	1.75	1.37	1.495	3.29	2.745	0.675	1.71	5.19	0.995	
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	1.785	1.94	1.32	1.63	1.785	2.575	2.105	2.87	3.62	2.76	3.905	3.835	3.605	3.08	3.12	5.41	2.445	
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	3.29	2.41	5.14	3.29	5.21	2.89	1.17	2.79	2.59	2.0	3.675	3.335	2.58	5.21	
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	4.315	2.27	2.95	0.02	4.19	4.68	0.185	0.5	3.795	1.685	1.69	3.215	2.78	3.35	1.845	5.795	0.45	
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	4.115	5.655	5.44	2.43	5.775	4.59	3.635	3.98	2.635	2.235	2.605	5.785	4.625	5.685	4.91	3.7	
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	4.855	7.65	5.57	7.15	7.41	6.28	4.165	5.8	7.64	6.78	8.165	6.515	6.94	6.0	7.06	6.71	6.77	
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	6.32	6.375	5.505	6.64	7.28	7.62	5.42	5.98	4.735	6.22	6.14	7.51	6.63	5.125	5.43	5.665	7.24	5.285	
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	5.5	5.905	4.485	5.29	5.78	6.23	4.115	5.265	3.895	4.63	5.32	5.515	5.58	3.825	4.93	3.825	5.44	5.14	
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	5.9	4.24	5.99	5.61	1.91	3.95	7.635	5.855	5.915	5.13	5.84	3.945	3.29	5.505	6.265	1.48	6.07	
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	2.11	2.855	2.0	3.2	4.565	1.65	2.705	2.48	2.39	2.575	2.84	2.19	3.395	2.445	4.46	5.1	2.25	4.71	
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	6.865	6.355	4.905	6.03	4.68	7.37	5.655	5.925	5.86	5.635	5.775	6.995	3.765	4.885	5.255	7.23	4.19	5.12	
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	5.0	2.6	3.31	3.9	4.78	4.045	3.8	4.04	3.89	3.695	4.56	3.2	4.37	3.99	4.98	4.79	
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	8.615	8.105	9.555	9.36	10.865	8.75	8.345	7.83	8.845	7.485	6.695	4.255	11.605	3.585	8.815	9.72	5.14	9.37	
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	5.515	5.01	6.56	5.47	5.685	4.08	8.435	6.9	6.14	5.275	6.6	2.43	5.325	6.545	8.21	5.74	7.365	
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	5.29	5.34	2.815	4.55	4.72	5.225	3.93	3.82	2.83	3.43	6.23	
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	4.37	3.17	5.98	5.04	4.87	4.51	4.87	3.965	3.315	3.04	4.565	4.655	9.08	5.705	1.84	3.555	
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	8.425	6.89	8.25	7.29	6.725	6.56	9.935	8.145	8.59	7.615	7.64	7.035	6.755	7.85	7.97	5.75	6.8	8.195	
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	3.85	2.22	6.29	4.71	4.37	7.25	4.98	4.75	4.745	4.67	2.09	3.25	4.74	7.66	4.41	2.34	5.515	
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	6.395	5.34	6.4	5.71	4.195	2.5	8.05	6.715	7.04	6.17	6.51	3.31	4.175	6.34	7.305	2.43	4.92	6.71	
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	4.49	5.205	5.1	4.45	4.17	3.775	4.54	4.28	1.93	5.01	2.18	5.49	3.61	2.61	
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	6.26	5.12	5.85	5.77	5.795	6.91	5.765	5.905	5.35	5.53	5.445	6.415	5.835	5.975	5.825	6.745	5.21	5.495	
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	6.445	4.5	7.05	5.45	4.565	3.67	7.895	6.655	6.31	6.355	6.24	5.005	4.93	6.05	6.96	4.385	4.44	6.785	
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	6.705	3.675	5.545	6.12	1.28	6.55	7.185	2.36	2.48	6.375	2.62	4.05	8.675	6.99	
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	5.6	4.32	3.885	4.52	4.4	5.635	5.36	4.4	5.245	5.06	4.435	5.4	4.975	5.695	5.555	5.15	5.64	
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	9.14	9.175	9.295	9.62	9.755	10.01	9.185	8.325	8.0	7.28	8.89	8.63	8.105	8.86	9.28	8.845	9.58	8.59	
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	3.75	5.495	2.42	4.295	5.89	
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	5.37	1.81	4.2	8.275	
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	4.53	4.98	2.755	5.17	6.02	2.945	1.66	1.45	2.56	6.17	3.255	1.4	3.11	2.42	1.54	
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	6.63	8.86	7.865	7.97	7.565	10.16	6.14	6.68	7.335	6.525	6.525	9.545	8.225	6.88	7.42	7.095	7.2	8.25	
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	6.43	7.645	5.985	8.07	8.275	7.34	5.495	6.61	6.39	7.145	7.39	8.21	8.04	6.77	6.39	7.43	7.63	7.165	
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	4.985	6.33	7.375	6.85	6.31	5.29	5.47	5.89	4.585	5.975	6.115	6.9	6.32	5.15	7.13	5.54	5.88	6.345	
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	1.69	3.33	5.065	3.725	2.505	3.79	2.98	1.135	0.81	2.42	4.615	3.46	
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	4.405	3.92	2.895	5.21	3.39	4.66	3.905	3.285	4.685	5.145	3.87	3.585	4.04	4.315	3.56	5.55	
256.1262009_MZ	C13H23NO4	Un	1.0	None	None	None	None	Putative assignment. 2-Hexenoylcarnitine	Hexenoyl-L-carnitine                 		None	None	None	4.28	6.365	5.62	7.25	6.08	6.24	5.985	5.875	5.79	4.96	4.4	5.82	7.075	2.89	4.28	7.125	5.6	6.45	
256.1900719_MZ	C13H23NO4	Un	1.0	None	None	None	None	Putative assignment. 2-Hexenoylcarnitine	Hexenoyl-L-carnitine                 		None	None	None	5.515	3.655	3.56	4.88	0.03	5.59	6.54	3.91	6.245	6.29	2.57	0.095	4.765	5.595	1.01	5.545	
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	2.145	2.74	2.06	3.79	3.75	5.83	4.455	3.985	4.15	2.16	5.44	6.27	2.22	2.74	
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	5.44	2.57	0.89	2.815	3.5	5.26	4.79	3.37	1.83	1.83	2.04	2.64	2.005	4.26	1.595	2.215	
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	5.035	2.44	5.425	2.42	5.1	5.3	5.785	1.16	1.87	4.925	2.17	5.67	4.885	2.77	
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	7.425	6.78	7.12	8.07	5.78	6.41	7.23	7.505	6.18	6.595	7.165	6.06	5.825	6.69	7.675	2.93	5.45	7.515	
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	3.65	3.305	5.425	3.51	3.16	5.945	3.845	3.285	4.185	3.615	3.71	3.615	3.66	4.62	2.58	4.15	
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	4.49	2.71	2.17	7.68	3.9	5.215	2.99	4.835	1.06	4.61	4.72	2.2	5.17	
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	5.32	6.45	5.225	7.08	6.755	2.94	5.52	5.975	5.195	5.8	6.14	6.395	6.16	5.72	5.985	5.125	6.41	6.535	
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	5.565	4.175	4.39	4.55	5.265	5.22	4.78	5.39	4.21	5.19	4.72	5.175	5.015	4.345	4.38	4.845	4.5	4.545	
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	3.65	2.545	1.55	2.55	2.535	3.92	2.895	3.12	5.76	2.82	
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	4.56	2.5	4.295	4.57	2.77	1.96	6.55	4.82	5.625	4.36	4.9	2.725	2.62	4.91	5.25	1.195	3.23	5.595	
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	4.79	6.36	3.995	3.41	0.28	3.14	1.035	0.07	5.47	3.6	4.41	5.185	
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	5.2	4.785	3.89	4.21	5.29	5.07	4.2	3.89	4.165	4.92	3.75	5.765	3.505	5.75	4.39	6.0	6.0	4.835	
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	6.72	7.215	7.475	8.67	4.695	4.39	6.26	7.52	6.5	6.625	7.735	6.18	5.85	7.225	7.62	1.46	4.72	8.085	
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	7.385	3.68	5.78	5.93	1.85	6.325	7.635	2.33	3.72	5.92	3.07	4.9	8.96	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	7.105	7.645	7.83	8.58	7.87	8.1	6.01	6.335	7.275	6.725	7.325	7.735	8.38	8.19	6.77	9.445	8.05	7.23	
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	8.665	9.645	8.23	9.42	9.78	9.9	7.07	8.265	8.745	8.995	8.515	8.81	10.37	10.555	8.325	10.13	10.5	8.695	
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	8.27	8.61	7.935	8.22	9.505	9.42	6.815	7.425	7.46	8.115	7.935	8.665	9.13	7.575	7.805	8.92	8.73	8.065	
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	5.205	7.165	4.115	7.15	4.44	6.15	5.195	5.795	6.03	6.15	5.785	5.405	5.575	5.785	7.305	4.04	3.84	6.64	
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	5.86	4.64	2.26	4.8	4.935	4.78	5.975	4.94	4.185	6.045	4.35	4.93	5.345	6.965	5.81	6.275	
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	0.79	0.0	1.655	1.61	3.195	5.83	0.225	2.43	2.105	1.295	0.06	2.295	3.67	0.17	
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	5.86	5.03	6.095	4.67	4.92	5.54	8.135	6.015	5.215	4.42	6.53	5.815	2.955	4.925	7.085	4.69	7.33	
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	7.385	6.115	7.0	6.29	6.395	8.15	5.145	6.53	5.98	6.11	6.09	7.21	6.375	5.775	5.785	7.91	5.73	5.81	
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	6.28	2.81	5.775	3.18	2.12	5.005	5.755	4.5	4.65	4.465	4.595	3.49	3.595	5.19	3.55	2.34	4.0	
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	2.085	1.04	2.27	3.28	2.69	3.495	2.89	3.195	4.11	4.35	4.14	4.465	4.77	
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	5.595	6.66	5.6	6.48	7.115	6.28	4.765	5.29	5.24	5.64	5.62	7.32	6.98	5.055	5.77	6.305	6.59	5.68	
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	4.17	1.68	2.515	1.95	7.47	4.32	4.88	2.84	4.435	2.08	4.16	5.145	5.34	
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	6.675	5.955	6.47	6.0	5.61	4.8	9.935	7.635	7.785	5.885	7.625	3.775	4.965	6.915	8.015	4.32	6.17	8.17	
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	2.86	3.12	5.685	3.12	2.51	7.775	4.12	4.29	3.11	2.495	2.93	5.375	2.78	5.22	
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	4.705	6.52	5.385	6.56	7.34	7.56	5.19	5.69	5.8	6.425	6.125	7.035	7.855	5.87	5.915	6.945	7.16	6.58	
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	5.76	4.41	6.755	4.59	4.92	6.1	4.7	3.91	3.55	3.765	3.98	4.81	4.445	4.865	6.37	4.07	2.31	5.085	
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	4.8	4.925	6.8	5.69	1.76	3.36	5.015	4.89	4.56	2.38	4.825	5.02	3.575	4.945	6.625	4.33	1.96	6.2	
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	2.71	2.75	1.8	2.18	2.48	1.6	2.04	6.41	2.15	5.01	
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	3.985	6.9	6.18	4.985	4.395	4.9	3.46	4.91	4.975	5.18	5.6	6.515	5.22	2.67	7.27	6.15	
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	4.685	6.845	2.26	2.89	4.41	3.01	3.025	0.59	5.58	0.54	1.6	2.905	3.37	4.07	
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	5.605	3.805	5.61	4.65	3.29	4.81	6.475	5.535	3.455	4.51	5.63	3.81	4.25	5.37	4.715	2.775	5.7	6.41	
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	3.87	7.16	6.83	5.21	5.765	4.795	4.885	5.28	2.96	1.905	1.9	4.035	4.55	
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	3.885	3.11	4.58	4.765	5.345	2.94	3.76	4.365	1.815	2.76	3.77	5.195	1.675	4.48	
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	3.5	4.83	0.99	6.315	4.58	5.495	4.935	1.665	4.38	4.175	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	4.805	2.655	3.885	6.16	4.33	4.795	2.835	3.58	3.61	3.27	2.66	4.005	1.57	4.255	
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	5.64	6.505	7.55	6.37	6.445	7.28	7.54	7.49	6.17	5.67	7.17	6.805	6.4	7.045	7.96	7.33	6.95	7.23	
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	2.955	5.255	2.97	2.585	5.565	3.945	2.505	4.185	4.72	1.59	3.395	3.46	4.38	
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	6.305	6.6	7.145	6.26	7.065	6.69	6.395	6.475	5.645	6.12	6.475	7.28	7.05	6.08	6.825	6.08	6.69	6.54	
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	6.1	6.995	4.66	6.9	5.4	5.47	6.875	6.79	5.955	5.105	7.78	4.825	5.33	1.81	
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	1.82	1.895	2.46	2.68	2.53	6.21	3.52	5.35	2.56	4.13	4.415	3.36	3.165	2.98	2.53	4.125	
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	2.1	6.775	5.735	0.28	4.74	2.27	3.49	3.445	4.865	
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	2.2	7.05	7.69	4.46	7.435	3.14	6.65	8.025	
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	8.48	8.595	7.375	8.3	9.06	8.4	6.205	7.775	7.29	8.235	8.04	8.25	8.87	7.125	7.965	7.585	8.23	8.07	
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	1.51	3.25	2.79	2.59	1.955	2.31	1.54	2.24	3.29	4.01	2.31	2.77	2.85	1.96	1.945	
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	5.35	5.05	5.43	5.295	3.695	5.085	4.49	4.765	5.14	4.8	5.425	4.89	4.275	4.005	4.86	5.305	
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	4.33	3.735	3.815	4.03	2.91	6.06	4.7	3.84	2.865	5.175	4.51	1.04	3.965	5.57	4.46	5.185	
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	5.365	5.31	5.555	4.77	5.53	5.07	5.26	5.505	4.035	4.19	5.82	5.615	4.15	4.785	6.78	3.145	6.01	6.005	
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	6.46	5.84	6.395	6.06	5.645	5.53	9.59	7.365	7.86	6.125	7.57	4.865	5.135	7.31	8.23	4.755	6.34	7.955	
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	7.865	7.925	9.18	8.67	6.95	8.22	7.105	7.725	7.64	7.52	8.675	8.365	8.115	7.575	8.07	7.67	6.68	9.62	
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	6.265	6.375	7.605	6.99	7.26	7.84	7.755	7.335	6.98	6.625	7.77	7.325	5.745	6.19	7.98	7.375	5.86	8.5	
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	8.27	8.285	9.905	9.0	7.05	8.91	7.37	7.79	8.01	7.325	7.66	8.825	8.135	7.865	8.22	8.135	7.11	8.1	
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	5.185	4.22	4.385	3.51	3.895	3.38	5.195	5.205	5.085	4.81	5.375	4.585	3.8	5.125	5.885	4.58	5.02	5.415	
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	5.805	4.87	4.87	1.75	3.71	2.885	3.76	4.125	3.2	5.25	5.58	4.32	2.71	6.48	5.245	
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	4.485	5.205	5.205	5.68	5.26	4.39	6.65	6.5	4.05	5.02	4.505	3.24	5.42	5.365	5.415	3.06	6.26	6.425	
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	6.505	7.665	5.58	7.82	6.555	5.67	7.19	7.83	6.275	6.58	7.9	5.635	6.0	6.82	8.365	5.29	6.53	8.33	
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	8.205	6.38	7.54	6.48	7.34	9.14	5.87	7.36	6.04	6.66	6.295	8.01	7.065	6.765	6.415	8.545	6.09	6.285	
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	5.18	5.4	4.825	4.15	6.22	4.55	8.46	5.135	8.675	4.87	7.14	7.02	5.685	6.41	5.635	5.545	5.89	6.875	
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	6.35	4.55	5.875	2.99	3.42	6.85	3.745	5.31	4.175	4.81	3.79	6.33	4.515	4.435	4.365	7.105	3.74	2.805	
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	5.38	6.32	5.76	5.22	6.43	4.79	4.845	5.335	4.875	5.38	5.26	6.425	6.24	4.65	6.375	5.69	6.67	5.58	
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	5.135	5.64	3.945	5.98	6.76	5.11	5.14	5.855	6.005	6.105	6.45	6.125	6.325	5.51	5.41	4.765	6.32	7.0	
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	5.265	4.97	4.7	6.18	5.33	4.26	5.055	5.125	4.855	5.42	5.7	5.635	5.385	4.965	5.75	6.19	4.41	5.91	
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	6.815	6.5	6.875	7.59	6.975	7.14	5.81	7.205	5.625	6.63	6.615	7.04	6.865	5.87	6.43	4.915	6.4	6.41	
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	5.63	5.295	5.75	4.24	5.15	5.82	6.11	5.725	3.74	4.485	5.92	5.285	3.91	4.73	7.205	5.9	6.395	
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	7.31	6.585	7.335	7.72	6.86	7.16	7.44	7.16	6.575	6.86	7.14	7.135	5.77	6.845	7.56	6.585	6.26	6.985	
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	6.775	7.055	6.905	7.96	7.665	6.84	7.22	6.725	7.845	7.86	7.555	6.605	6.08	7.34	7.675	6.245	6.34	8.79	
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	4.02	1.96	5.06	3.44	2.8	6.96	4.625	4.93	2.725	4.495	7.05	3.06	6.82	5.4	6.705	2.025	4.97	4.195	
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	3.665	4.185	1.98	1.97	5.86	3.49	1.42	3.25	3.64	3.53	2.9	5.245	4.975	2.655	3.02	5.675	5.4	2.59	
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	5.975	7.02	5.2	6.32	6.77	6.04	5.95	5.55	5.84	5.98	6.355	6.26	6.16	5.715	6.115	5.345	6.65	6.34	
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	7.625	7.02	10.12	6.02	7.96	9.5	7.73	6.55	6.07	6.71	6.19	9.275	7.475	6.13	6.965	8.54	7.36	7.135	
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	3.57	4.66	5.09	2.99	3.54	3.92	4.1	4.97	4.445	4.685	5.19	5.03	
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	5.03	5.65	3.485	5.2	5.83	2.79	4.425	4.56	5.25	5.15	5.77	4.37	5.065	4.77	6.025	4.86	5.6	5.57	
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	11.225	10.595	10.205	11.75	9.645	11.38	9.805	11.65	11.09	10.3	11.53	10.92	10.185	11.045	11.78	9.66	10.39	11.1	
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	7.91	6.485	7.715	6.75	6.155	6.85	7.615	7.275	7.335	6.175	6.92	6.33	6.455	6.565	7.36	6.555	5.95	6.565	
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	6.865	8.275	8.355	7.63	8.705	7.78	6.375	7.11	6.375	7.585	7.405	8.165	8.45	6.62	7.68	7.795	8.42	7.565	
265.1191685_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	4.05	6.48	5.75	4.465	2.18	6.14	
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	8.185	8.025	8.535	7.82	7.875	7.97	8.325	8.075	7.215	7.62	7.82	8.5	7.4	7.495	8.435	5.995	8.01	8.125	
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	7.075	6.72	7.08	6.57	6.57	5.49	7.68	7.235	6.73	6.795	6.78	6.795	6.205	6.88	7.43	6.05	7.02	6.95	
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	5.23	4.915	5.27	4.83	4.175	5.935	6.055	3.635	4.24	6.175	4.295	2.535	4.475	7.255	4.95	6.215	
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	2.825	2.82	3.58	1.72	2.475	3.69	2.64	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	4.685	2.15	3.86	4.69	4.73	4.37	2.62	2.09	3.615	5.82	5.42	3.71	3.7	3.06	
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	9.015	7.15	7.855	7.17	7.335	8.25	7.665	8.68	6.6	7.775	7.81	8.065	6.995	7.585	8.905	8.74	6.62	7.725	
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	2.3	2.4	3.57	0.13	3.47	2.705	3.26	2.75	3.595	4.3	2.14	3.285	2.55	2.645	2.98	
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	5.27	5.335	4.42	5.83	3.81	4.22	5.505	6.315	4.78	3.98	5.82	3.815	3.72	4.665	5.955	2.895	4.1	5.875	
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	9.335	5.68	2.63	4.91	4.31	5.0	7.865	2.17	
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	8.355	7.22	7.61	7.37	7.945	8.78	6.665	7.665	7.365	7.335	6.85	8.405	7.52	7.305	6.96	8.75	7.26	6.855	
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	2.115	2.01	4.915	3.35	1.5	0.2	1.71	2.17	0.68	1.01	0.825	
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	7.22	2.02	9.54	4.08	4.195	9.61	7.605	5.97	2.56	2.14	2.915	8.065	2.345	3.3	3.055	8.77	2.7	3.695	
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	6.025	7.34	4.1	7.08	7.905	5.96	4.825	6.9	6.46	7.305	7.04	6.36	8.095	6.38	7.005	4.805	7.71	7.48	
267.0728609_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	2.49	2.21	3.79	1.91	3.1	2.99	2.33	
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	4.5	5.51	6.155	5.16	3.31	5.74	4.265	10.215	3.7	5.53	4.765	2.67	3.105	5.04	7.21	2.79	3.37	6.74	
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	5.76	6.485	6.82	7.29	6.875	3.16	5.765	9.59	5.745	8.05	6.96	5.09	6.775	7.12	9.515	2.67	5.06	8.62	
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	4.945	5.905	3.56	5.95	6.055	4.08	7.31	5.685	6.39	5.635	6.52	4.325	4.88	6.695	8.315	5.615	4.8	7.025	
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	7.21	8.435	6.885	8.3	7.335	7.62	6.895	7.37	7.455	7.115	7.48	7.33	7.27	6.845	7.65	6.355	6.74	7.695	
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	7.21	10.305	6.405	7.9	7.13	7.31	7.185	7.35	8.645	6.845	7.425	7.165	7.345	7.12	7.925	6.915	6.73	10.585	
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	6.97	6.86	6.885	7.28	6.1	6.34	7.825	6.93	6.745	6.595	6.71	6.465	6.275	6.745	7.035	5.44	6.31	7.165	
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	7.805	7.025	8.465	9.41	6.25	6.71	7.94	7.67	7.485	7.435	7.105	7.085	6.215	6.85	7.96	7.365	6.72	7.845	
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	7.74	8.6	11.145	8.26	7.37	8.49	9.185	8.645	7.495	6.38	7.38	7.985	7.775	5.625	9.355	7.155	6.54	6.12	
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	3.11	2.46	3.36	2.88	3.46	2.06	2.58	4.635	4.195	3.5	4.955	5.47	4.285	
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	3.75	2.71	3.64	2.205	3.82	2.3	1.77	4.545	3.87	2.12	5.08	5.54	3.835	
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	8.715	7.765	10.355	6.24	8.435	10.34	5.515	7.685	6.85	6.635	6.06	8.565	8.55	6.02	6.54	8.08	5.93	5.09	
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	5.765	2.835	6.63	4.5	1.31	0.01	6.25	5.495	1.8	4.795	3.7	2.685	0.48	3.795	4.58	1.52	2.31	3.41	
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	9.235	9.78	9.85	10.16	10.105	10.02	8.5	9.36	8.79	8.945	9.225	9.945	9.88	8.565	9.045	9.285	9.52	9.075	
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	4.035	6.36	2.855	4.89	3.05	3.1	2.2	2.74	6.49	2.67	
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	8.845	6.685	9.28	7.76	5.69	9.34	7.87	8.715	5.855	6.165	7.55	7.745	3.725	6.965	8.04	3.08	2.95	7.035	
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	8.59	7.2	7.86	8.28	7.09	8.04	7.145	8.505	6.49	6.65	7.545	7.505	6.18	6.945	8.22	7.385	6.35	7.445	
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	5.14	5.78	6.88	4.83	5.74	5.14	5.455	4.895	4.34	4.675	4.455	5.975	6.445	4.64	5.715	6.05	5.28	5.57	
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	11.385	10.515	11.64	10.89	10.215	10.79	12.86	11.48	11.72	10.67	11.3	10.15	9.875	11.005	11.705	9.97	10.01	11.405	
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	3.11	0.41	4.18	2.15	5.63	3.04	2.505	4.73	4.37	4.78	4.05	
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	3.935	4.535	4.19	4.67	3.84	4.515	4.175	3.85	3.905	4.305	3.3	3.18	3.605	4.235	3.075	3.47	4.21	
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	6.725	5.62	6.63	5.44	6.485	7.23	6.18	6.315	5.875	5.765	5.675	6.705	5.68	5.415	5.52	7.25	5.66	5.695	
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	10.03	11.445	10.695	11.97	9.02	8.59	10.495	11.12	9.04	9.165	9.84	10.15	6.495	7.9	9.3	6.54	7.61	9.765	
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	3.435	3.1	4.4	3.685	3.96	2.15	3.78	2.66	2.2	3.85	4.65	2.67	
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	9.675	10.15	9.88	9.61	10.74	10.94	8.39	9.025	8.875	9.155	9.285	10.365	10.185	8.29	9.09	9.705	10.08	9.01	
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	7.505	7.88	8.02	8.15	8.97	9.16	7.205	7.27	6.75	7.665	7.61	9.205	8.415	6.95	7.485	7.295	8.24	7.8	
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	8.19	9.095	9.065	9.19	9.69	9.92	8.12	8.39	8.105	8.55	8.545	9.965	9.45	8.25	8.555	8.84	9.4	8.715	
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	3.32	0.7	4.51	1.74	1.14	5.47	1.86	3.2	1.93	3.1	3.28	2.055	1.95	1.39	3.49	
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	5.515	4.615	5.825	4.75	5.41	6.51	4.61	5.655	5.055	5.525	5.23	5.875	5.58	5.18	5.11	6.425	5.6	5.095	
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	3.83	6.66	3.58	3.095	4.66	5.35	3.75	3.915	2.38	3.78	2.44	3.55	4.465	2.59	2.46	2.185	
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	6.8	4.68	6.7	4.95	5.935	6.87	6.59	6.62	5.335	4.09	6.195	6.035	5.105	6.135	6.92	6.685	5.99	5.97	
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	8.65	9.02	8.475	7.69	8.145	8.31	8.78	8.175	7.475	8.255	7.295	7.395	6.33	8.215	7.965	5.99	8.24	7.235	
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	6.435	7.015	6.41	7.35	7.755	7.01	5.735	6.025	5.82	6.165	6.51	7.06	7.51	5.355	6.065	5.34	7.19	6.39	
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	6.665	5.95	8.31	7.94	5.91	7.33	8.63	7.965	7.735	7.62	8.23	7.795	6.935	7.74	7.6	6.495	5.82	8.11	
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	6.04	5.54	6.26	5.33	5.25	6.4	5.585	5.62	5.305	5.27	5.14	5.455	5.965	5.185	5.62	5.425	4.66	5.485	
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	6.975	6.325	7.63	7.36	5.905	5.94	8.335	7.485	7.145	7.34	7.655	6.32	6.075	7.645	7.585	4.475	5.69	7.95	
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	6.465	6.075	8.06	6.71	5.14	6.74	7.72	6.655	6.77	6.56	6.885	5.4	5.375	6.975	7.48	4.59	4.81	7.25	
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	5.525	4.915	6.77	5.85	4.08	4.47	7.665	6.355	6.13	5.99	5.885	3.98	4.695	6.31	6.865	4.13	5.43	6.685	
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	4.885	4.235	6.275	4.94	4.395	6.45	5.595	5.03	5.2	5.005	3.23	4.41	5.415	5.755	3.44	3.81	5.35	
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	5.005	3.1	7.11	3.06	8.025	5.65	5.855	3.575	5.07	2.61	5.145	8.52	3.28	5.83	
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	5.81	6.215	4.075	6.33	2.425	6.845	6.925	4.155	3.83	6.62	4.665	3.22	5.875	7.35	3.35	6.82	
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	4.525	4.01	5.96	4.51	3.575	2.52	3.495	4.655	5.99	6.06	5.175	5.275	4.825	5.665	4.435	6.09	6.62	4.075	
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	6.56	6.375	6.99	6.0	7.08	8.14	5.89	6.825	7.005	7.335	7.055	7.135	7.255	7.01	6.255	8.075	7.67	6.3	
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	3.465	4.745	3.2	2.98	7.31	3.6	2.975	3.56	3.95	5.17	4.505	4.655	5.325	2.585	3.7	4.285	8.39	5.295	
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	4.145	4.4	4.59	5.07	4.21	3.89	4.43	4.075	4.225	3.48	3.555	4.7	3.785	3.36	5.73	5.335	
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	5.525	5.9	5.83	6.45	3.38	6.535	5.48	6.495	6.135	7.16	2.61	6.26	8.07	5.95	9.17	6.945	
272.0595961_MZ	C14H27NO4_circa	Un	1.0	None	None	None	None	Provisional assignment. Heptanoylcarnitine	0		None	None	None	6.755	7.02	3.71	1.64	2.23	
272.1276682_MZ	C14H27NO4	Un	1.0	None	None	None	None	Putative assignment. Heptanoylcarnitine	0		None	None	None	5.425	4.875	6.41	6.32	5.775	4.86	5.79	5.695	5.9	5.435	5.355	5.945	5.475	4.89	5.54	4.895	5.44	5.085	
272.1578363_MZ	C14H27NO4	Un	1.0	None	None	None	None	Putative assignment. Heptanoylcarnitine	0		None	None	None	4.34	4.42	4.43	5.04	5.03	2.61	4.19	5.28	4.48	4.215	4.97	4.615	4.605	4.18	5.44	3.27	3.9	6.215	
272.1589543_MZ	C14H27NO4	Un	1.0	None	None	None	None	Putative assignment. Heptanoylcarnitine	0		None	None	None	3.3	5.64	5.7	4.79	5.165	4.55	4.33	4.555	4.9	4.59	3.73	6.09	6.31	4.815	4.355	6.955	4.93	5.545	
272.2341827_MZ	C14H27NO4	Un	1.0	None	None	None	None	Putative assignment. Heptanoylcarnitine	0		None	None	None	3.14	3.49	3.22	3.55	3.215	3.135	1.96	2.065	4.32	3.63	2.215	3.07	3.53	0.965	
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	0.57	3.255	6.44	2.55	5.27	1.07	
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	2.91	2.435	7.205	2.69	1.26	4.435	2.27	2.48	2.235	3.405	6.13	2.22	3.075	2.895	9.96	3.66	3.195	
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	4.57	3.0	3.935	3.04	4.435	4.175	3.13	4.2	4.605	4.29	3.25	3.19	4.335	4.745	4.19	3.44	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	8.565	6.66	9.695	7.1	5.99	5.53	8.085	8.07	7.235	7.16	7.07	6.42	6.07	6.99	7.915	5.495	5.91	7.135	
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	5.17	3.67	2.985	3.42	2.71	4.98	4.465	3.8	1.735	3.255	3.045	1.385	3.0	3.87	2.57	1.11	3.505	
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	5.595	6.12	4.215	6.06	5.93	5.24	6.695	6.025	5.975	6.285	6.21	5.755	6.16	6.365	6.665	5.1	6.25	6.555	
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	3.24	6.395	3.25	3.34	8.82	6.4	4.1	3.99	5.515	1.29	4.8	7.83	6.355	
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	5.955	4.715	7.145	5.14	4.455	2.7	9.355	6.5	5.03	4.69	5.64	3.26	2.76	5.295	7.11	4.03	6.89	
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	5.665	4.31	6.255	4.12	3.17	9.675	7.28	4.965	3.055	6.58	2.07	4.915	8.455	2.19	7.19	
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	8.645	7.205	10.215	7.67	6.475	6.23	12.445	9.395	8.285	7.735	8.865	5.69	5.565	8.38	10.345	4.86	6.86	9.48	
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	5.28	2.13	6.06	2.13	4.32	8.555	5.695	3.745	3.08	5.015	2.84	1.52	3.865	7.305	1.75	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	5.885	5.845	6.3	6.66	4.205	4.79	5.935	6.015	5.775	6.01	6.2	4.56	5.075	5.655	6.445	4.41	4.61	6.13	
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	4.135	4.71	4.425	5.22	4.6	5.385	4.635	5.175	4.66	4.745	4.265	3.8	4.605	5.06	2.19	5.11	4.76	
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	4.165	4.395	2.715	4.72	3.625	4.54	4.0	4.325	3.96	4.515	3.905	3.68	4.31	3.95	3.115	5.31	4.3	
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	2.415	1.93	3.13	4.1	4.595	2.21	2.91	2.225	3.585	4.325	3.61	3.22	3.835	3.115	3.77	2.66	4.63	2.96	
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	7.895	6.055	7.23	6.22	5.675	6.52	8.7	7.565	7.08	6.18	6.5	6.22	5.29	6.475	7.225	4.46	3.89	7.285	
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	4.04	3.59	4.58	4.94	2.12	3.81	4.65	3.1	6.23	4.315	1.51	3.285	2.95	4.545	4.025	
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	3.765	4.695	3.045	4.97	3.46	3.01	4.52	4.61	4.835	4.895	4.655	4.45	5.535	4.24	5.13	3.29	4.73	4.935	
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	2.87	3.82	1.93	3.83	1.69	2.575	3.8	2.12	3.05	3.665	2.55	3.27	3.48	3.94	2.04	2.63	4.265	
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	8.52	9.0	7.845	9.21	9.44	9.5	6.965	7.99	7.84	8.485	8.33	9.115	9.125	7.58	8.105	8.57	8.83	8.165	
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	6.02	5.525	6.2	3.9	3.18	3.38	3.24	5.83	4.88	4.695	4.02	4.83	4.58	6.79	
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	8.87	9.505	8.715	9.95	10.25	10.15	7.015	7.8	8.48	8.555	8.625	9.62	9.99	7.93	8.63	9.98	10.06	8.275	
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	7.19	9.29	9.37	8.71	8.895	11.7	6.14	4.91	6.045	6.7	7.53	11.065	8.655	6.42	5.685	7.8	8.61	7.645	
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	4.1	4.61	4.695	3.26	5.135	3.6	3.695	4.565	3.83	3.0	4.12	4.43	4.73	3.74	4.815	3.01	4.95	4.785	
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	0.355	0.19	0.19	0.48	0.46	0.01	0.02	0.05	0.125	0.115	
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	3.77	2.94	2.735	3.35	0.93	6.795	3.975	5.015	3.315	3.99	2.34	2.18	2.995	3.99	2.0	4.54	
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	5.415	4.97	2.895	3.99	6.125	4.83	3.67	3.84	4.04	5.02	3.415	6.625	3.34	5.73	3.725	5.47	6.91	3.905	
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	11.33	10.325	11.0	10.5	10.745	12.28	9.42	10.565	9.92	9.99	9.815	11.225	10.57	9.96	9.895	11.76	9.93	9.795	
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	3.86	1.74	6.37	2.29	0.44	6.7	4.96	6.84	4.855	2.18	3.68	6.285	3.23	5.275	8.515	1.6	
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	6.675	5.775	7.03	5.19	5.44	6.56	6.975	8.365	6.23	5.485	5.055	5.135	7.355	5.68	7.13	3.055	4.86	6.47	
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	7.85	6.925	4.065	4.135	3.16	7.4	5.97	
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	5.39	5.35	8.115	6.51	5.905	7.49	5.375	6.565	4.965	6.48	5.46	7.14	4.99	4.55	6.14	7.13	5.22	6.235	
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	5.345	6.82	4.875	5.62	7.62	5.54	2.38	2.905	3.86	5.36	4.935	7.37	6.35	4.355	4.775	5.93	6.26	4.8	
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	5.58	4.91	5.695	3.29	5.89	4.325	5.99	5.02	2.74	4.535	4.165	9.47	4.28	3.02	5.35	
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	6.83	4.17	6.71	2.6	2.23	6.345	6.59	4.715	4.255	4.575	2.12	2.33	9.38	4.77	
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	4.73	4.92	3.81	5.02	5.825	6.46	4.055	4.76	4.69	4.215	4.88	5.135	5.645	4.135	4.78	4.865	4.85	5.06	
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	4.57	3.99	4.315	2.05	3.71	6.98	5.865	5.225	3.745	5.78	2.315	4.945	6.16	4.58	3.93	6.035	
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	4.57	4.615	4.26	5.9	4.705	1.755	3.585	3.52	3.805	3.94	5.235	4.4	4.885	4.485	5.875	4.83	4.045	
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	2.52	2.08	4.055	3.64	7.065	4.62	5.93	3.405	5.06	3.72	2.365	4.54	3.92	3.36	3.41	6.37	
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	3.83	3.72	2.94	3.22	3.085	7.47	5.32	5.8	2.77	5.515	3.7	2.83	4.245	2.91	2.12	6.285	
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	3.915	3.285	4.98	5.61	3.265	0.83	3.725	5.175	4.195	4.41	4.89	3.3	2.35	4.105	2.93	2.49	5.61	4.97	
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	2.985	2.975	2.945	4.28	2.15	3.6	3.63	2.645	3.52	3.555	3.245	3.575	2.455	3.64	3.545	4.56	3.82	3.8	
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	5.41	9.11	6.02	4.81	4.16	3.575	3.865	6.48	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	4.63	4.55	2.12	2.5	2.89	8.83	6.295	4.885	4.54	5.215	4.86	7.14	6.37	
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	6.33	6.615	4.55	7.15	0.01	3.34	2.795	6.695	5.73	5.43	6.14	4.055	4.405	5.475	6.54	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	7.625	6.945	6.99	7.09	6.525	7.88	7.175	7.645	6.255	5.995	6.83	6.95	6.15	6.645	7.96	7.58	6.42	7.015	
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	8.875	11.025	8.8	11.27	10.235	9.78	8.55	8.825	9.385	9.065	10.11	9.7	9.96	8.575	9.375	8.98	10.06	10.425	
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	2.715	5.205	3.535	4.83	5.185	2.18	2.265	2.215	4.38	3.905	4.585	4.345	3.125	3.835	3.085	4.37	4.46	
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	5.49	8.155	6.84	8.07	7.725	8.18	6.02	7.755	6.525	5.875	7.38	7.205	7.13	5.91	7.455	6.955	6.79	7.22	
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	1.475	1.57	2.625	1.76	3.51	0.8	0.43	0.8	0.65	3.885	2.39	0.46	0.48	1.95	4.57	
276.2183079_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	1.725	0.03	0.43	4.935	7.05	
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	8.06	6.09	8.755	7.75	0.36	4.76	7.42	8.16	5.715	7.52	6.83	5.17	0.29	3.82	7.16	3.13	6.975	
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	3.98	5.16	3.0	3.81	3.34	1.91	3.895	
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	5.73	7.705	4.975	7.08	8.0	7.12	5.445	6.17	5.55	6.525	7.03	7.43	8.69	6.72	6.62	6.765	8.09	7.28	
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	7.63	7.85	7.77	8.26	8.275	8.5	5.92	7.36	7.56	7.91	7.43	8.32	8.105	7.25	7.52	8.07	7.74	7.575	
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	3.64	3.42	4.145	4.1	4.625	3.56	3.675	3.23	2.965	3.985	3.76	3.94	4.26	3.055	3.29	3.655	3.98	3.95	
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	5.73	5.18	5.86	5.06	4.69	5.08	8.885	7.04	6.745	4.74	6.87	4.7	4.175	6.07	7.15	3.47	5.44	7.195	
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	6.065	5.455	5.535	5.46	5.105	4.87	9.285	7.145	7.48	5.01	7.05	4.365	4.53	6.725	7.11	3.33	5.97	7.515	
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	6.995	7.54	8.24	7.42	7.615	6.37	7.425	6.91	6.505	6.84	6.805	6.76	7.355	6.08	6.695	5.76	7.06	6.85	
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	8.005	7.11	7.52	6.99	7.515	8.57	6.615	7.1	7.045	7.15	6.71	7.93	7.5	6.86	6.815	8.37	7.2	6.69	
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	5.55	4.94	5.895	4.68	5.325	6.14	5.555	5.825	4.24	3.875	5.33	5.05	3.94	4.71	6.485	5.875	4.6	5.215	
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	5.02	3.29	3.995	2.32	2.63	4.53	3.925	4.85	2.395	3.725	4.08	4.26	3.46	3.24	5.36	5.02	1.92	4.21	
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	4.495	3.5	4.715	4.24	3.165	2.25	4.27	4.35	4.34	3.59	3.575	4.08	2.835	4.15	4.24	3.77	2.91	3.82	
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	5.875	4.905	6.21	5.41	5.35	4.47	5.345	5.525	5.34	4.955	5.1	5.32	5.12	5.56	5.945	5.83	5.33	4.935	
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	5.895	5.29	5.6	4.99	4.81	5.18	5.13	5.15	4.8	4.56	4.515	4.85	4.355	4.905	5.075	5.63	4.48	4.73	
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	3.615	2.69	3.68	2.955	5.48	5.78	4.23	4.55	4.155	4.81	2.135	3.74	5.39	4.2	2.42	2.99	5.47	
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	6.73	4.715	7.05	5.82	5.62	5.975	5.755	6.35	6.64	6.41	6.43	2.075	7.135	6.645	2.21	5.57	6.595	
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	5.2	4.9	3.33	2.63	
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	7.995	7.435	8.67	7.74	3.075	6.41	7.095	7.7	6.855	7.395	6.73	8.495	5.17	5.705	7.215	6.28	6.775	
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	4.245	4.66	7.18	5.045	4.99	2.935	4.985	5.47	4.405	
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	8.27	7.295	7.955	7.39	7.395	8.19	8.395	7.955	7.65	7.27	7.3	7.625	7.16	7.415	8.04	7.93	7.05	7.665	
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	0.84	5.78	0.3	5.62	5.67	0.37	1.89	5.7	5.84	6.145	5.99	2.02	6.4	6.49	5.675	2.64	5.89	5.805	
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	6.87	5.98	7.92	4.55	6.19	7.43	4.765	5.985	3.935	4.68	4.815	5.76	6.695	4.385	5.925	4.93	5.4	5.0	
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	6.325	6.545	5.92	5.94	6.48	7.12	5.57	6.19	5.51	5.885	5.92	7.01	6.285	5.73	5.745	7.215	6.33	6.105	
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	8.045	8.9	8.875	8.61	8.79	8.8	7.405	7.81	8.055	7.78	7.84	8.955	8.775	7.685	8.245	9.14	8.2	8.16	
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	5.715	4.015	4.245	4.89	4.19	5.44	3.485	5.3	3.405	3.5	3.685	5.145	4.155	3.66	5.14	5.41	3.43	4.47	
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	7.895	8.3	8.52	8.64	8.645	8.16	7.355	8.0	7.565	8.075	7.69	8.455	8.14	7.58	8.38	7.92	8.11	8.46	
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	6.085	5.465	6.635	6.02	5.72	6.73	7.04	6.845	5.475	6.045	6.815	5.445	5.96	5.97	6.705	5.975	5.58	6.365	
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	8.16	7.41	8.41	7.1	7.245	7.75	8.615	7.995	7.425	7.12	7.88	7.345	7.065	7.585	7.855	7.625	6.99	7.64	
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	4.555	4.135	4.03	4.5	4.61	4.35	5.705	5.595	3.905	4.405	5.12	4.12	4.415	4.565	5.605	4.26	4.52	5.37	
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	7.345	6.985	7.785	7.61	4.945	5.56	8.65	7.71	7.49	7.17	8.07	5.33	5.59	7.165	8.265	4.575	6.49	8.025	
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	6.44	6.165	5.725	7.11	8.295	9.92	5.48	4.215	5.365	3.435	5.675	6.445	3.59	7.815	5.36	6.27	7.59	6.005	
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	3.37	7.96	0.66	2.23	2.65	1.38	2.585	6.45	1.22	3.06	2.63	5.91	5.38	6.015	6.135	5.54	6.635	
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	11.025	10.22	10.8	10.08	10.24	11.0	10.545	11.0	9.61	9.545	10.645	10.52	9.495	10.065	11.46	11.13	9.88	10.55	
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	7.55	3.965	7.345	5.09	6.08	7.38	5.48	6.41	4.67	5.32	5.275	5.975	5.625	3.575	5.64	4.49	4.09	5.39	
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	6.33	5.18	4.32	5.67	4.685	4.81	5.32	7.01	4.42	4.365	5.16	4.83	7.415	5.62	7.125	6.84	4.91	7.24	
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	6.07	5.245	5.42	5.91	5.28	5.85	5.275	6.275	5.07	5.595	4.695	6.14	7.56	5.34	6.085	6.885	4.94	6.035	
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	3.86	1.09	2.9	3.41	
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	5.535	3.555	3.82	4.69	4.575	6.44	4.63	4.62	6.77	3.11	5.13	5.98	7.995	5.7	7.315	
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	5.525	6.09	3.835	6.24	5.445	6.195	7.67	5.43	5.04	7.395	4.32	5.91	6.79	8.535	6.58	7.8	
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	5.22	5.9	6.145	6.64	6.385	5.13	5.9	5.615	5.785	6.225	5.955	6.075	6.4	6.115	6.425	5.805	6.05	6.455	
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	5.815	6.5	5.09	6.43	6.115	5.47	8.22	6.86	6.96	6.31	7.4	4.645	5.16	7.625	8.555	5.92	6.39	7.78	
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	2.49	2.44	7.44	3.805	3.28	2.05	2.86	1.59	6.56	3.78	3.5	
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	10.08	9.985	9.77	10.16	9.545	10.07	10.335	9.85	9.935	9.62	9.86	9.5	10.025	9.705	9.755	9.64	9.4	9.91	
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	7.71	6.545	7.295	7.03	6.64	4.63	7.655	7.215	7.035	6.835	7.03	6.475	6.87	6.83	7.26	6.115	6.67	6.935	
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	5.725	5.105	5.3	5.6	5.16	6.1	5.895	5.12	4.775	6.215	5.07	4.44	5.395	6.56	4.69	6.49	6.29	
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	3.11	3.74	2.46	2.3	4.13	2.95	3.52	2.95	3.245	4.6	3.655	2.93	3.83	5.155	3.25	4.9	3.71	
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	2.78	4.5	2.2	3.6	5.11	3.59	3.68	2.775	4.0	4.015	5.265	4.66	3.435	4.08	5.09	4.05	5.96	5.515	
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	5.025	4.11	5.96	5.2	4.02	7.4	4.7	5.275	4.48	4.235	4.27	5.33	4.87	4.285	4.75	3.54	0.13	4.69	
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	6.435	5.33	6.435	5.8	3.835	6.63	5.71	6.14	5.515	5.045	5.445	5.885	5.405	5.17	5.665	6.425	5.75	5.11	
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-Oleat