########################################################################################################################################################################################################################## 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 ↔ 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 ↔ 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. γ-glutamyl-L-putrescine reacts with H2O and O2 to produce γ-glutamyl-γ-aminobutyraldehyde, H2O2, and NH4+. γ-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. γ-glutamyl-L-putrescine reacts with H2O and O2 to produce γ-glutamyl-γ-aminobutyraldehyde, H2O2, and NH4+. γ-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 ε-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 ε-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 ε-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 ε-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 ε-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 ε-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 ε-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 ε-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 ε-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 ε-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 ↔ 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 ↔ 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 ↔ 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-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 6.745 7.63 7.475 8.22 9.72 10.55 7.335 5.66 6.545 4.9 7.725 5.805 6.37 8.975 5.695 5.775 9.61 7.215 282.0676954_MZ C18H34O2_circa Un 1.0 None None None None Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid (9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo None None None 5.835 8.445 5.65 9.0 8.73 8.54 5.285 7.15 7.295 7.55 6.62 7.785 7.435 5.44 6.49 6.26 8.59 5.89 282.0844206_MZ C18H34O2_circa Un 1.0 None None None None Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid (9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo None None None 3.17 1.59 4.13 3.34 2.33 3.9 3.26 282.0945435_MZ C18H34O2_circa Un 1.0 None None None None Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid (9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo None None None 6.24 6.69 6.555 6.25 7.14 7.57 5.635 5.935 5.175 5.95 6.09 6.92 6.83 5.105 5.91 6.68 6.11 6.07 282.2050460_MZ C10H12N4O6_circa Un 1.0 None None None None Provisional assignment. Biological Source: Xanthosine is produced by guanine-free mutants of bacteria e.g. Bacillus subtilis, Aerobacter aerogenes. Also reported from seeds of Trifolium alexandrinum Physical Description: Prismatic cryst. (H2O) (Chemnetbase) The deamination product of guanosine. Xanthosine monophosphate is an intermediate in purine metabolism, formed from IMP, and forming GMP.(Wikipedia). Xanthylic acid can be used in quantitative measurements of the Inosine monophosphate dehydrogenase enzyme activities in purine metabolism, as recommended to ensure optimal thiopurine therapy for children with acute lymphoblastic leukaemia (ALL). (PMID: 16725387). 3; 9-Dihydro-9-b-D-ribofuranosyl-1H-purine-2; 6-dione; 3; 9-Dihydro-9-beta-delta-ribofuranosyl-1H-purine-2; 6-dione; 3; 9-Dihydro-9-D-ribofuranosyl-1H-purine-2; 6-dione; 3; 9-Dihydro-9-delta-ribofuranosyl-1H-purine-2; 6-dione; 9-b-D-Ribofuranosylxanthine; 9-beta-delta-Ribofuranosylxanthine; 9-D-Ribofuranosylxanthine; 9-delta-Ribofuranosylxanthine; Xanthosine None None None 8.105 6.41 7.41 7.19 7.205 8.9 6.39 7.49 6.825 6.885 6.84 7.815 6.74 6.925 6.8 8.49 6.6 6.715 283.0402255_MZ C10H12N4O6 Un 1.0 None None None None Biological Source: Xanthosine is produced by guanine-free mutants of bacteria e.g. Bacillus subtilis, Aerobacter aerogenes. Also reported from seeds of Trifolium alexandrinum Physical Description: Prismatic cryst. (H2O) (Chemnetbase) The deamination product of guanosine. Xanthosine monophosphate is an intermediate in purine metabolism, formed from IMP, and forming GMP.(Wikipedia). Xanthylic acid can be used in quantitative measurements of the Inosine monophosphate dehydrogenase enzyme activities in purine metabolism, as recommended to ensure optimal thiopurine therapy for children with acute lymphoblastic leukaemia (ALL). (PMID: 16725387). 3; 9-Dihydro-9-b-D-ribofuranosyl-1H-purine-2; 6-dione; 3; 9-Dihydro-9-beta-delta-ribofuranosyl-1H-purine-2; 6-dione; 3; 9-Dihydro-9-D-ribofuranosyl-1H-purine-2; 6-dione; 3; 9-Dihydro-9-delta-ribofuranosyl-1H-purine-2; 6-dione; 9-b-D-Ribofuranosylxanthine; 9-beta-delta-Ribofuranosylxanthine; 9-D-Ribofuranosylxanthine; 9-delta-Ribofuranosylxanthine; Xanthosine None None None 3.965 2.64 4.94 3.35 6.205 2.41 7.045 5.115 3.875 4.16 4.345 6.075 6.365 3.125 4.22 6.065 3.17 283.0559733_MZ C10H12N4O6 Un 1.0 None None None None Biological Source: Xanthosine is produced by guanine-free mutants of bacteria e.g. Bacillus subtilis, Aerobacter aerogenes. Also reported from seeds of Trifolium alexandrinum Physical Description: Prismatic cryst. (H2O) (Chemnetbase) The deamination product of guanosine. Xanthosine monophosphate is an intermediate in purine metabolism, formed from IMP, and forming GMP.(Wikipedia). Xanthylic acid can be used in quantitative measurements of the Inosine monophosphate dehydrogenase enzyme activities in purine metabolism, as recommended to ensure optimal thiopurine therapy for children with acute lymphoblastic leukaemia (ALL). (PMID: 16725387). 3; 9-Dihydro-9-b-D-ribofuranosyl-1H-purine-2; 6-dione; 3; 9-Dihydro-9-beta-delta-ribofuranosyl-1H-purine-2; 6-dione; 3; 9-Dihydro-9-D-ribofuranosyl-1H-purine-2; 6-dione; 3; 9-Dihydro-9-delta-ribofuranosyl-1H-purine-2; 6-dione; 9-b-D-Ribofuranosylxanthine; 9-beta-delta-Ribofuranosylxanthine; 9-D-Ribofuranosylxanthine; 9-delta-Ribofuranosylxanthine; Xanthosine None None None 6.06 1.6 4.19 4.19 0.4 4.61 6.13 4.85 4.145 2.95 4.055 3.16 2.025 3.805 4.615 1.625 2.25 4.865 283.1157902_MZ C13H16O7 Un 1.0 None None None None Putative assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor. 4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG None None None 6.505 6.185 6.37 6.52 5.41 6.94 6.3 6.4 5.87 5.925 6.11 6.005 6.515 5.56 5.985 4.79 5.31 6.28 283.1158425_MZ C13H16O7 Un 1.0 None None None None Putative assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor. 4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG None None None 6.435 7.29 7.53 7.71 7.28 7.03 6.5 7.425 6.42 6.93 7.505 7.48 7.975 6.42 7.28 6.22 7.09 8.115 283.1500877_MZ C13H16O7 Un 1.0 None None None None Putative assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor. 4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG None None None 7.455 7.2 7.01 6.92 6.82 6.58 8.155 7.135 6.84 7.145 7.19 6.645 6.875 7.86 7.955 7.465 7.57 7.31 283.1644492_MZ C13H16O7 Un 1.0 None None None None Putative assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor. 4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG None None None 3.06 6.4 3.955 5.665 4.905 2.64 2.65 4.99 3.78 4.085 5.26 6.64 4.24 4.92 4.225 283.1646299_MZ C13H16O7 Un 1.0 None None None None Putative assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor. 4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG None None None 2.465 6.97 2.33 4.435 5.57 6.455 5.715 3.305 2.815 5.62 4.79 4.99 6.055 6.015 5.805 5.04 5.57 283.1919197_MZ C13H16O7_circa Un 1.0 None None None None Provisional assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor. 4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG None None None 3.12 3.12 2.68 2.86 3.0 2.83 4.12 1.64 3.935 2.66 4.425 4.58 4.38 5.12 4.65 283.2001445_MZ C13H16O7_circa Un 1.0 None None None None Provisional assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor. 4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG None None None 5.655 5.72 5.335 5.72 5.525 6.02 6.07 5.86 5.42 5.0 5.455 5.58 5.325 6.105 5.8 6.29 6.52 5.455 283.2645680_MZ C13H16O7_circa Un 1.0 None None None None Provisional assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor. 4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG None None None 9.19 10.095 9.705 10.46 10.09 10.07 9.595 9.045 8.755 7.935 9.34 9.045 8.86 9.06 9.9 9.115 10.19 9.28 284.1018282_MZ C6H12N3O8P Un 1.0 None None None None Putative assignment. 2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine is an intermediate in purine metabolism. The enzyme phosphoribosylformylglycinamidine synthase [EC:6.3.5.3] catalyzes the production of this metabolite from N2-formyl-N1-(5-phospho-D-ribosyl)glycinamide. 1-(5'-Phosphoribosyl)-N-formylglycinamidine; 1-Deoxy-1-[2-(formamido)acetimidamido]-D-ribofuranose 5-(dihydrogen phosphate); 2-(Formamido)-N(1)-(5'-phosphoribosyl)acetamidine; 2-(Formamido)-N(1)-(5-phospho-D-ribosyl)acetamidine; 2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine; 5'-Phosphoribosyl-N-formylglycinamidine; 5'-Phosphoribosylformylglycinamidine; FGAM; N-[2-(Formamido)ethanimidoyl]-5-O-phosphono-D-ribofuranosylamine; [(2R; 3S; 4R; 5R)-5-[(1-amino-2-formamido-ethylidene)amino]-3; 4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid None None None 5.405 6.115 5.45 6.76 6.85 7.13 4.715 5.86 4.51 5.72 5.66 6.575 6.335 5.145 5.175 5.925 6.79 5.42 284.1300632_MZ C6H12N3O8P_circa Un 1.0 None None None None Provisional assignment. 2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine is an intermediate in purine metabolism. The enzyme phosphoribosylformylglycinamidine synthase [EC:6.3.5.3] catalyzes the production of this metabolite from N2-formyl-N1-(5-phospho-D-ribosyl)glycinamide. 1-(5'-Phosphoribosyl)-N-formylglycinamidine; 1-Deoxy-1-[2-(formamido)acetimidamido]-D-ribofuranose 5-(dihydrogen phosphate); 2-(Formamido)-N(1)-(5'-phosphoribosyl)acetamidine; 2-(Formamido)-N(1)-(5-phospho-D-ribosyl)acetamidine; 2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine; 5'-Phosphoribosyl-N-formylglycinamidine; 5'-Phosphoribosylformylglycinamidine; FGAM; N-[2-(Formamido)ethanimidoyl]-5-O-phosphono-D-ribofuranosylamine; [(2R; 3S; 4R; 5R)-5-[(1-amino-2-formamido-ethylidene)amino]-3; 4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid None None None 6.05 4.48 5.165 4.56 3.665 8.83 5.04 4.715 3.97 3.455 4.83 3.805 4.72 4.1 5.96 6.37 5.47 4.825 285.0554075_MZ C16H30O4_circa Un 1.0 None None None None Provisional assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 4.99 2.215 2.75 4.16 2.295 0.95 6.04 4.685 4.395 3.17 3.735 3.185 2.895 3.555 3.98 2.47 2.2 4.615 285.0794469_MZ C16H30O4_circa Un 1.0 None None None None Provisional assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 7.34 5.475 9.58 5.9 4.99 5.58 6.73 7.455 5.305 5.37 4.93 4.62 3.01 5.565 6.29 3.135 3.49 4.0 285.0853366_MZ C16H30O4_circa Un 1.0 None None None None Provisional assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 5.42 3.505 3.59 5.37 2.025 3.45 3.5 5.655 2.135 2.275 4.395 3.18 1.41 2.465 5.72 2.65 4.07 285.1113788_MZ C16H30O4_circa Un 1.0 None None None None Provisional assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 7.185 7.885 7.03 7.96 7.415 7.43 7.3 7.46 7.425 7.245 7.59 7.05 7.685 7.345 7.71 7.13 7.19 8.005 285.1123318_MZ C16H30O4_circa Un 1.0 None None None None Provisional assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 6.155 7.08 7.285 7.55 7.395 6.77 6.725 7.335 6.28 6.785 7.155 7.905 7.515 6.5 7.48 6.895 6.9 7.585 285.1129989_MZ C16H30O4_circa Un 1.0 None None None None Provisional assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 6.07 7.155 6.065 6.5 7.545 6.84 6.13 6.225 5.455 6.635 6.69 7.49 7.46 5.32 6.85 7.72 6.78 7.1 285.1137321_MZ C16H30O4_circa Un 1.0 None None None None Provisional assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 9.67 10.83 8.975 10.61 10.24 9.42 9.97 10.095 9.69 9.42 11.14 8.965 9.54 9.405 10.82 9.12 9.64 10.685 285.1139532_MZ C16H30O4_circa Un 1.0 None None None None Provisional assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 7.17 7.435 2.33 5.38 7.6 7.05 3.635 5.89 4.975 4.98 6.63 6.695 6.105 4.755 7.03 5.74 6.55 6.515 285.1143462_MZ C16H30O4_circa Un 1.0 None None None None Provisional assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 5.71 6.845 3.61 7.26 5.245 4.52 6.37 6.67 6.01 6.41 6.935 4.4 4.72 6.92 7.85 4.775 5.98 7.455 285.1180270_MZ C16H30O4 Un 1.0 None None None None Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 7.86 8.39 7.505 8.62 7.56 7.09 8.295 8.185 8.34 8.36 8.045 7.37 7.54 8.235 8.395 7.34 7.66 8.105 285.1240041_MZ C16H30O4 Un 1.0 None None None None Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 7.33 7.61 6.875 7.78 7.34 7.51 7.21 6.975 7.125 7.105 7.145 7.035 7.215 6.925 7.04 7.075 6.74 7.07 285.1343082_MZ C16H30O4 Un 1.0 None None None None Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 6.035 7.12 6.9 7.51 7.625 6.1 7.085 7.265 5.865 7.02 7.22 7.395 7.6 6.09 7.22 6.245 7.13 7.755 285.1347639_MZ C16H30O4 Un 1.0 None None None None Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 4.93 8.36 4.595 2.05 5.195 2.615 285.1693292_MZ C16H30O4 Un 1.0 None None None None Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 7.445 7.64 7.28 7.79 6.33 6.35 9.365 8.17 7.745 7.02 8.39 5.565 6.0 7.75 9.21 4.975 6.93 8.595 285.1709852_MZ C16H30O4 Un 1.0 None None None None Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 5.23 7.335 4.445 6.08 5.255 3.86 6.39 7.56 5.75 5.115 6.86 4.94 3.23 5.84 6.845 4.55 7.105 285.1710194_MZ C16H30O4 Un 1.0 None None None None Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 9.825 11.6 10.685 11.94 8.65 7.78 11.79 11.975 9.055 8.375 10.38 8.8 5.01 7.775 10.69 4.075 7.56 10.755 285.1711052_MZ C16H30O4 Un 1.0 None None None None Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 5.99 1.72 3.83 6.49 5.72 4.64 7.08 6.84 7.82 6.12 8.2 9.095 4.7 6.44 7.765 285.2077697_MZ C16H30O4 Un 1.0 None None None None Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 3.57 3.82 3.96 3.72 5.06 4.965 4.975 4.855 3.8 5.465 2.99 3.525 5.84 5.05 5.02 6.75 6.11 285.2127920_MZ C16H30O4 Un 1.0 None None None None Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 5.555 4.895 4.435 4.55 4.975 5.45 5.095 5.32 5.235 5.335 5.04 5.405 4.995 4.97 5.15 6.515 5.64 5.065 285.2445851_MZ C16H30O4 Un 1.0 None None None None Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 2.33 3.17 3.85 3.18 3.77 2.96 3.98 3.11 4.03 6.06 3.69 285.2452257_MZ C16H30O4 Un 1.0 None None None None Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 2.48 4.58 3.27 3.08 5.1 4.44 3.52 286.0027908_MZ C15H29NO4_circa Un 1.0 None None None None Provisional assignment. L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033). Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency. MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450). (-)-Octanoylcarnitine; L-Carnitine octanoyl ester; L-O-Octanoylcarnitine; L-Octanoylcarnitine; Octanoate; Octanoic acid; Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; Octanoyl-L-carnitine; Octanoylcarnitine None None None 2.65 2.29 3.77 5.4 3.46 3.17 4.42 286.0909830_MZ C15H29NO4_circa Un 1.0 None None None None Provisional assignment. L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033). Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency. MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450). (-)-Octanoylcarnitine; L-Carnitine octanoyl ester; L-O-Octanoylcarnitine; L-Octanoylcarnitine; Octanoate; Octanoic acid; Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; Octanoyl-L-carnitine; Octanoylcarnitine None None None 4.61 4.13 4.935 5.1 4.37 3.13 5.17 4.63 4.76 3.825 5.435 2.71 4.385 5.035 5.81 4.42 5.35 5.62 286.0945322_MZ C15H29NO4_circa Un 1.0 None None None None Provisional assignment. L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033). Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency. MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450). (-)-Octanoylcarnitine; L-Carnitine octanoyl ester; L-O-Octanoylcarnitine; L-Octanoylcarnitine; Octanoate; Octanoic acid; Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; Octanoyl-L-carnitine; Octanoylcarnitine None None None 7.235 7.465 6.33 7.19 8.325 7.95 5.385 6.395 5.515 6.955 6.25 7.355 7.83 5.135 6.715 7.43 7.6 6.13 286.0994516_MZ C15H29NO4_circa Un 1.0 None None None None Provisional assignment. L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033). Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency. MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450). (-)-Octanoylcarnitine; L-Carnitine octanoyl ester; L-O-Octanoylcarnitine; L-Octanoylcarnitine; Octanoate; Octanoic acid; Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; Octanoyl-L-carnitine; Octanoylcarnitine None None None 8.065 8.225 6.805 8.22 8.97 8.72 6.25 7.58 6.64 7.505 7.705 8.195 8.64 6.71 7.375 8.0 8.52 7.46 286.1250089_MZ C15H29NO4 Un 1.0 None None None None Putative assignment. L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033). Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency. MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450). (-)-Octanoylcarnitine; L-Carnitine octanoyl ester; L-O-Octanoylcarnitine; L-Octanoylcarnitine; Octanoate; Octanoic acid; Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; Octanoyl-L-carnitine; Octanoylcarnitine None None None 5.07 4.71 6.295 5.02 4.245 6.065 5.26 3.96 5.755 6.025 5.155 5.485 5.06 6.025 4.265 5.26 6.415 286.1446826_MZ C15H29NO4 Un 1.0 None None None None Putative assignment. L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033). Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency. MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450). (-)-Octanoylcarnitine; L-Carnitine octanoyl ester; L-O-Octanoylcarnitine; L-Octanoylcarnitine; Octanoate; Octanoic acid; Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; Octanoyl-L-carnitine; Octanoylcarnitine None None None 7.28 4.34 6.825 5.08 3.715 10.484 6.575 5.55 5.625 5.615 5.245 5.99 6.57 5.695 5.88 7.825 6.7 5.675 286.1742229_MZ C15H29NO4 Un 1.0 None None None None L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033). Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency. MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450). (-)-Octanoylcarnitine; L-Carnitine octanoyl ester; L-O-Octanoylcarnitine; L-Octanoylcarnitine; Octanoate; Octanoic acid; Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; Octanoyl-L-carnitine; Octanoylcarnitine None None None 2.865 3.37 6.39 4.21 1.11 1.53 5.435 4.66 4.535 3.805 4.145 3.135 4.62 2.96 5.25 4.31 2.23 5.29 286.1754258_MZ C15H29NO4 Un 1.0 None None None None L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033). Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency. MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450). (-)-Octanoylcarnitine; L-Carnitine octanoyl ester; L-O-Octanoylcarnitine; L-Octanoylcarnitine; Octanoate; Octanoic acid; Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; Octanoyl-L-carnitine; Octanoylcarnitine None None None 4.02 3.84 6.17 3.13 1.135 5.485 2.995 4.21 4.19 4.525 3.73 4.115 4.55 4.83 4.89 3.72 5.785 286.2016211_MZ C15H29NO4 Un 1.0 None None None None L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033). Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency. MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450). (-)-Octanoylcarnitine; L-Carnitine octanoyl ester; L-O-Octanoylcarnitine; L-Octanoylcarnitine; Octanoate; Octanoic acid; Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; Octanoyl-L-carnitine; Octanoylcarnitine None None None 2.48 1.78 2.7 3.505 2.89 2.11 3.37 4.29 3.86 3.62 2.61 4.855 3.16 2.12 5.085 287.1205908_MZ C20H32O_circa Un 1.0 None None None None Provisional assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG). 13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol None None None 4.915 3.9 4.29 4.04 4.13 4.11 5.95 5.315 5.55 5.485 4.78 2.425 3.31 5.275 5.235 2.595 4.29 5.19 287.1223140_MZ C20H32O_circa Un 1.0 None None None None Provisional assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG). 13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol None None None 5.98 6.79 7.7 7.7 7.17 7.09 6.365 7.165 6.31 6.43 7.215 7.48 7.27 5.66 5.375 6.64 6.88 6.585 287.1337590_MZ C20H32O_circa Un 1.0 None None None None Provisional assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG). 13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol None None None 4.605 2.35 4.62 4.93 4.405 2.11 4.755 4.62 3.86 4.29 4.315 4.71 3.65 4.715 4.155 5.175 4.06 4.085 287.1438969_MZ C20H32O_circa Un 1.0 None None None None Provisional assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG). 13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol None None None 6.795 6.35 6.815 6.4 5.22 6.4 6.91 6.69 6.53 6.39 6.635 6.215 6.08 6.6 6.83 6.19 5.31 7.145 287.1456132_MZ C20H32O_circa Un 1.0 None None None None Provisional assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG). 13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol None None None 4.475 4.31 3.47 5.16 3.705 4.66 6.35 5.4 5.18 5.335 5.42 3.01 3.525 5.525 5.635 2.56 3.06 5.405 287.1579276_MZ C20H32O Un 1.0 None None None None Putative assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG). 13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol None None None 6.7 5.715 5.82 4.4 6.25 5.81 6.92 6.385 6.125 6.135 6.215 5.855 5.305 5.89 6.21 6.865 5.58 6.29 287.1600422_MZ C20H32O Un 1.0 None None None None Putative assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG). 13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol None None None 4.3 4.19 7.185 4.72 3.21 7.12 5.675 6.405 6.285 5.195 2.565 3.145 5.415 8.13 2.98 4.4 5.765 287.1688872_MZ C20H32O Un 1.0 None None None None Putative assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG). 13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol None None None 5.97 4.68 4.795 5.28 5.13 5.5 5.53 5.655 5.78 6.22 5.685 6.02 5.245 5.52 4.925 6.19 5.93 5.44 287.1841216_MZ C20H32O Un 1.0 None None None None Putative assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG). 13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol None None None 6.04 0.0 0.0 0.37 3.19 3.845 6.33 4.09 3.84 0.79 8.185 5.24 3.85 5.38 8.285 287.1856691_MZ C20H32O Un 1.0 None None None None Putative assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG). 13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol None None None 9.63 3.8 5.56 6.81 2.22 9.915 9.145 5.07 6.815 10.095 10.505 8.155 8.81 11.27 287.1967812_MZ C20H32O Un 1.0 None None None None Putative assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG). 13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol None None None 6.32 5.765 2.67 5.33 7.95 6.79 4.075 5.555 4.675 5.065 4.125 5.895 4.61 5.635 3.935 5.585 6.78 5.475 288.0691814_MZ C11H19N3O6 Un 1.0 None None None None Putative assignment. Ophthalmic acid is an analogue of glutathione isolated from crystalline lens. gamma-Glu-alpha-aminobutyryl-GLY; L-gamma-Glutamyl-L-alpha-aminobutyrylglycine None None None 7.06 5.22 4.135 3.13 3.64 4.46 7.27 6.565 5.485 4.22 4.96 4.805 3.83 4.565 5.39 3.045 3.22 5.545 288.1797853_MZ C11H19N3O6 Un 1.0 None None None None Putative assignment. Ophthalmic acid is an analogue of glutathione isolated from crystalline lens. gamma-Glu-alpha-aminobutyryl-GLY; L-gamma-Glutamyl-L-alpha-aminobutyrylglycine None None None 0.77 1.05 1.39 2.8 1.99 2.685 1.545 3.38 2.265 5.39 0.64 1.66 0.69 1.415 2.1 7.165 288.1852556_MZ C11H19N3O6 Un 1.0 None None None None Putative assignment. Ophthalmic acid is an analogue of glutathione isolated from crystalline lens. gamma-Glu-alpha-aminobutyryl-GLY; L-gamma-Glutamyl-L-alpha-aminobutyrylglycine None None None 4.22 4.58 4.28 4.37 4.735 3.77 6.03 4.505 5.34 5.625 5.315 2.835 4.725 5.685 6.305 2.655 4.35 6.545 288.1900860_MZ C11H19N3O6 Un 1.0 None None None None Putative assignment. Ophthalmic acid is an analogue of glutathione isolated from crystalline lens. gamma-Glu-alpha-aminobutyryl-GLY; L-gamma-Glutamyl-L-alpha-aminobutyrylglycine None None None 0.43 2.52 2.6 1.555 0.62 1.81 1.765 3.56 2.31 2.75 0.445 0.84 1.545 4.12 0.645 2.07 5.36 288.2546833_MZ C11H19N3O6_circa Un 1.0 None None None None Provisional assignment. Ophthalmic acid is an analogue of glutathione isolated from crystalline lens. gamma-Glu-alpha-aminobutyryl-GLY; L-gamma-Glutamyl-L-alpha-aminobutyrylglycine None None None 2.21 3.31 4.05 4.54 4.345 2.445 2.17 3.31 4.175 2.91 3.94 3.52 3.72 2.505 4.555 4.33 3.225 289.0960904_MZ C7H15O10P Un 1.0 None None None None Putative assignment. D-Sedoheptulose 7-phosphate is an intermediate of the Pentose phosphate pathway (PPP) that has two functions: the generation of NADPH for reductive syntheses and oxidative stress responses within cells, and the formation of ribose residues for nucleotide and nucleic acid biosynthesis. (PMID 16055050)It is formed by transketolase and acted upon (degraded) by transaldolase. Sedoheptulose 7-phosphate can be increased in the blood of patients affected with a transaldolase deficiency (TALDO1; EC 2.2.1.2). (PMID 12881455) Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. (wikipedia). 7-(Dihydrogen phosphate) sedoheptulose; D-Sedoheptulose 7-phosphate; D-Sedoheptulose-7-p; D-Sedoheptulose-7-phosphate; Heptulose-7-phosphate; Sedoheptulose 7-phosphate; Sedoheptulose-7-p; Sedoheptulose-7-phosphate None None None 9.205 9.075 9.585 8.95 10.07 9.74 7.785 8.75 8.335 9.135 8.735 9.365 10.195 7.845 8.68 9.705 9.58 9.23 289.1013715_MZ C7H15O10P Un 1.0 None None None None Putative assignment. D-Sedoheptulose 7-phosphate is an intermediate of the Pentose phosphate pathway (PPP) that has two functions: the generation of NADPH for reductive syntheses and oxidative stress responses within cells, and the formation of ribose residues for nucleotide and nucleic acid biosynthesis. (PMID 16055050)It is formed by transketolase and acted upon (degraded) by transaldolase. Sedoheptulose 7-phosphate can be increased in the blood of patients affected with a transaldolase deficiency (TALDO1; EC 2.2.1.2). (PMID 12881455) Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. (wikipedia). 7-(Dihydrogen phosphate) sedoheptulose; D-Sedoheptulose 7-phosphate; D-Sedoheptulose-7-p; D-Sedoheptulose-7-phosphate; Heptulose-7-phosphate; Sedoheptulose 7-phosphate; Sedoheptulose-7-p; Sedoheptulose-7-phosphate None None None 2.845 3.25 2.81 3.23 3.655 2.805 1.53 2.67 2.245 3.365 2.325 3.425 1.985 2.14 2.58 1.55 2.605 289.1402168_MZ C7H15O10P_circa Un 1.0 None None None None Provisional assignment. D-Sedoheptulose 7-phosphate is an intermediate of the Pentose phosphate pathway (PPP) that has two functions: the generation of NADPH for reductive syntheses and oxidative stress responses within cells, and the formation of ribose residues for nucleotide and nucleic acid biosynthesis. (PMID 16055050)It is formed by transketolase and acted upon (degraded) by transaldolase. Sedoheptulose 7-phosphate can be increased in the blood of patients affected with a transaldolase deficiency (TALDO1; EC 2.2.1.2). (PMID 12881455) Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. (wikipedia). 7-(Dihydrogen phosphate) sedoheptulose; D-Sedoheptulose 7-phosphate; D-Sedoheptulose-7-p; D-Sedoheptulose-7-phosphate; Heptulose-7-phosphate; Sedoheptulose 7-phosphate; Sedoheptulose-7-p; Sedoheptulose-7-phosphate None None None 8.35 9.67 8.505 8.68 10.3 10.71 7.2 8.04 7.595 8.31 8.12 10.3 10.81 7.74 7.765 10.515 10.07 7.945 289.1445900_MZ C7H15O10P_circa Un 1.0 None None None None Provisional assignment. D-Sedoheptulose 7-phosphate is an intermediate of the Pentose phosphate pathway (PPP) that has two functions: the generation of NADPH for reductive syntheses and oxidative stress responses within cells, and the formation of ribose residues for nucleotide and nucleic acid biosynthesis. (PMID 16055050)It is formed by transketolase and acted upon (degraded) by transaldolase. Sedoheptulose 7-phosphate can be increased in the blood of patients affected with a transaldolase deficiency (TALDO1; EC 2.2.1.2). (PMID 12881455) Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. (wikipedia). 7-(Dihydrogen phosphate) sedoheptulose; D-Sedoheptulose 7-phosphate; D-Sedoheptulose-7-p; D-Sedoheptulose-7-phosphate; Heptulose-7-phosphate; Sedoheptulose 7-phosphate; Sedoheptulose-7-p; Sedoheptulose-7-phosphate None None None 7.145 6.455 6.955 6.58 6.3 5.92 6.18 6.84 5.855 6.355 6.605 6.37 5.46 6.08 6.965 5.03 6.32 6.455 289.1550230_MZ C7H15O10P_circa Un 1.0 None None None None Provisional assignment. D-Sedoheptulose 7-phosphate is an intermediate of the Pentose phosphate pathway (PPP) that has two functions: the generation of NADPH for reductive syntheses and oxidative stress responses within cells, and the formation of ribose residues for nucleotide and nucleic acid biosynthesis. (PMID 16055050)It is formed by transketolase and acted upon (degraded) by transaldolase. Sedoheptulose 7-phosphate can be increased in the blood of patients affected with a transaldolase deficiency (TALDO1; EC 2.2.1.2). (PMID 12881455) Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. (wikipedia). 7-(Dihydrogen phosphate) sedoheptulose; D-Sedoheptulose 7-phosphate; D-Sedoheptulose-7-p; D-Sedoheptulose-7-phosphate; Heptulose-7-phosphate; Sedoheptulose 7-phosphate; Sedoheptulose-7-p; Sedoheptulose-7-phosphate None None None 7.245 7.25 7.58 7.24 6.78 5.22 7.51 7.27 7.04 7.24 7.22 6.98 6.34 7.335 7.44 6.345 7.39 7.105 289.2131176_MZ C7H15O10P_circa Un 1.0 None None None None Provisional assignment. D-Sedoheptulose 7-phosphate is an intermediate of the Pentose phosphate pathway (PPP) that has two functions: the generation of NADPH for reductive syntheses and oxidative stress responses within cells, and the formation of ribose residues for nucleotide and nucleic acid biosynthesis. (PMID 16055050)It is formed by transketolase and acted upon (degraded) by transaldolase. Sedoheptulose 7-phosphate can be increased in the blood of patients affected with a transaldolase deficiency (TALDO1; EC 2.2.1.2). (PMID 12881455) Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. (wikipedia). 7-(Dihydrogen phosphate) sedoheptulose; D-Sedoheptulose 7-phosphate; D-Sedoheptulose-7-p; D-Sedoheptulose-7-phosphate; Heptulose-7-phosphate; Sedoheptulose 7-phosphate; Sedoheptulose-7-p; Sedoheptulose-7-phosphate None None None 5.785 4.32 6.395 5.31 1.675 6.225 6.165 5.57 4.2 5.755 2.785 2.31 5.68 4.495 2.31 5.155 289.2152152_MZ C7H15O10P_circa Un 1.0 None None None None Provisional assignment. D-Sedoheptulose 7-phosphate is an intermediate of the Pentose phosphate pathway (PPP) that has two functions: the generation of NADPH for reductive syntheses and oxidative stress responses within cells, and the formation of ribose residues for nucleotide and nucleic acid biosynthesis. (PMID 16055050)It is formed by transketolase and acted upon (degraded) by transaldolase. Sedoheptulose 7-phosphate can be increased in the blood of patients affected with a transaldolase deficiency (TALDO1; EC 2.2.1.2). (PMID 12881455) Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. (wikipedia). 7-(Dihydrogen phosphate) sedoheptulose; D-Sedoheptulose 7-phosphate; D-Sedoheptulose-7-p; D-Sedoheptulose-7-phosphate; Heptulose-7-phosphate; Sedoheptulose 7-phosphate; Sedoheptulose-7-p; Sedoheptulose-7-phosphate None None None 2.42 0.595 5.89 2.035 2.82 2.12 3.135 5.425 1.975 1.33 1.885 2.26 1.135 5.48 1.345 289.9990558_MZ C13H25NO2S2_circa Un 1.0 None None None None Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] None None None 5.985 5.125 5.155 5.3 2.26 4.84 5.11 6.03 4.62 4.345 5.1 5.33 2.695 4.5 6.415 4.87 5.125 290.0341760_MZ C13H25NO2S2_circa Un 1.0 None None None None Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] None None None 2.45 3.59 0.44 2.39 0.05 3.925 3.71 1.1 5.09 3.94 1.365 290.0886069_MZ C13H25NO2S2 Un 1.0 None None None None Putative assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] None None None 3.79 6.115 3.005 2.28 4.385 5.02 4.025 5.92 4.335 4.915 5.925 6.85 4.735 290.0886723_MZ C13H25NO2S2 Un 1.0 None None None None Putative assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] None None None 5.715 8.985 7.925 5.54 7.785 10.76 2.83 3.195 3.66 3.315 5.315 10.44 7.35 2.165 4.29 7.3 8.58 6.035 290.0907386_MZ C13H25NO2S2 Un 1.0 None None None None Putative assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] None None None 3.775 5.12 4.79 4.78 5.3 4.89 2.785 3.46 4.325 4.395 5.045 4.58 6.215 4.81 4.565 3.465 5.8 5.44 290.2685066_MZ C13H25NO2S2_circa Un 1.0 None None None None Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] None None None 7.155 5.645 6.035 5.55 5.66 8.37 5.67 6.405 6.12 5.85 5.96 7.0 5.895 5.435 5.29 7.745 6.02 5.83 291.0554149_MZ C13H25NO2S2_circa Un 1.0 None None None None Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] None None None 4.06 5.48 5.565 3.955 4.56 3.55 1.78 7.575 4.745 291.0737503_MZ C13H25NO2S2_circa Un 1.0 None None None None Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] None None None 4.76 5.315 5.61 2.74 6.11 4.83 3.375 7.35 3.86 5.445 4.435 5.635 5.625 4.26 5.15 3.63 4.47 4.92 291.0916442_MZ C13H25NO2S2_circa Un 1.0 None None None None Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] None None None 4.53 5.785 3.63 2.53 7.37 4.675 4.905 5.325 4.335 2.035 2.835 8.955 4.07 291.0918446_MZ C13H25NO2S2_circa Un 1.0 None None None None Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] None None None 3.51 5.895 7.325 3.205 3.69 4.52 2.865 3.35 8.64 3.58 291.1645253_MZ C13H25NO2S2_circa Un 1.0 None None None None Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] None None None 4.475 3.22 2.31 2.32 2.615 2.88 4.41 3.62 3.62 3.74 291.1701562_MZ C13H25NO2S2_circa Un 1.0 None None None None Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] None None None 5.185 4.855 5.24 4.87 5.075 5.2 5.44 4.965 4.885 5.055 4.65 4.75 4.715 5.175 4.97 5.44 5.38 4.99 291.1711739_MZ C13H25NO2S2_circa Un 1.0 None None None None Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] None None None 5.61 4.91 5.115 5.95 0.59 2.47 6.065 6.01 5.935 5.825 6.125 4.97 5.11 5.105 6.28 3.98 3.67 6.72 291.1722656_MZ C13H25NO2S2_circa Un 1.0 None None None None Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] None None None 7.74 8.06 7.375 7.84 8.8795 8.44 8.06 7.525 7.78 8.105 7.91 8.095 8.205 8.215 7.775 8.625 8.35 7.675 291.1883118_MZ C13H25NO2S2_circa Un 1.0 None None None None Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] None None None 11.19 10.845 11.105 11.1 10.795 10.7 11.72 10.945 11.06 10.645 10.92 10.72 10.33 10.925 11.04 10.405 10.58 11.05 291.1905973_MZ C13H25NO2S2_circa Un 1.0 None None None None Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] None None None 8.035 7.76 7.74 7.87 7.795 7.62 8.5 7.835 7.975 7.77 7.95 7.37 7.29 7.81 7.96 7.485 7.52 7.77 292.0150974_MZ C6H11O10P_circa Un 1.0 None None None None Provisional assignment. D-Glucuronic acid 1-phosphate is an end product of the UDP-glucuronic acid pathway. Formation of free glucuronic acid from UDP-glucuronic acid can be considered as the first step in the synthesis of vitamin C, a pathway that occurs in most vertebrates, although not in guinea pigs and primates, including humans. Free glucuronic acid can also be converted to pentose phosphate intermediates via the 'pentose pathway'. The latter is interrupted in subjects with pentosuria, who have a deficiency in l-xylulose reductase (EC 1.1.1.10, an enzyme that belongs to the short-chain dehydrogenase/reductase family) and excrete abnormal amounts of l-xylulose. Some xenobiotics stimulate the formation of vitamin C in animals and enhance the excretion of l-xylulose in humans with pentosuria and have shown that aminopyrine, metyrapone and other xenobiotics cause an almost instantaneous increase in the conversion of UDP-glucuronic acid to glucuronic acid. It is usually stated that glucuronic acid formation from UDP-glucuronic acid is the result of two successive reactions comprising the hydrolysis of UDP-glucuronic acid to glucuronic acid 1-phosphate and UMP by nucleotide pyrophosphatase (E-NPP3, EC 3.6.1.9), followed by dephosphorylation of glucuronic acid 1-phosphate. Glucuronidation is responsible for conjugating potentially toxic lipophilic compounds with glucuronic acid, thereby producing molecules with greater aqueous solubility that is excreted more readily into urine and bile. The rate at which any compound may be glucuronidated depends on the concentration and activity of the UDP-glucuronosyltransferases as well as the concentration of the cofactor UDP-glucuronic acid. UDP-glucuronic acid is formed after oxidation of UDP-glucose by UDP-glucose dehydrogenase (UGDH, EC 1.1.1.22) with NAD as the electron acceptor. UDP-glucuronic acid may then be either used as the glucuronic acid donor for xenobiotic conjugation reactions by UDPglucuronosyltransferases (GlcAT-P, EC 2.4.1.17), or degraded to D-glucuronic acid 1-phosphate after the phosphodiester bond is cleaved by E-NPP3. E-NPP3 is the same enzyme that further reduces D-Glucuronic acid 1-phosphate to free D-glucuronic acid. Decreases in UDP-glucuronic acid concentration may be due to reduced availability of UDP-glucose or decreased UGDH activity or to increased activities of GlcAT-P or E-NPP3. Exposure to volatile anesthetics reduces hepatic UDP-glucuronic acid concentrations, and alters the rate of conjugation of compounds such as acetaminophen, bilirubin, diethylstilbestrol, iopanoic acid and valproic acid in a non-sex-dependent fashion in experimental mice. The depletion of UDP-glucuronic acid by anesthetics is caused by altered activity of microsomal E-NPP3. (PMID: 2167093, 16689937, 1276). 1-O-Phosphono-D-glucopyranuronic acid; 1-O-Phosphono-delta-glucopyranuronic acid; 1-Phospho-a-D-glucuronate; 1-Phospho-alpha-delta-glucuronate; a-D-Glucopyranuronic acid 1-phosphate; a-D-Glucuronic acid 1-phosphate; alpha-D-Glucuronate 1-phosphate; alpha-D-Glucuronic acid 1-phosphate; alpha-delta-Glucopyranuronic acid 1-phosphate; alpha-delta-Glucuronate 1-phosphate; alpha-delta-Glucuronic acid 1-phosphate; D-Glucuronate 1-phosphate; D-Glucuronate-1-P; D-Glucuronate-1-phosphate; D-Glucuronic acid 1-phosphate; delta-Glucuronate 1-phosphate; delta-Glucuronate-1-P; delta-Glucuronate-1-phosphate; delta-Glucuronic acid 1-phosphate; Glucuronate-1-P; Glucuronate-1-phosphate; Glucuronic acid 1-phosphate None None None 8.395 7.785 8.895 7.98 4.42 6.97 7.34 8.165 7.2 7.825 7.23 8.775 6.125 6.395 7.53 4.01 6.43 7.005 292.1041069_MZ C6H11O10P_circa Un 1.0 None None None None Provisional assignment. D-Glucuronic acid 1-phosphate is an end product of the UDP-glucuronic acid pathway. Formation of free glucuronic acid from UDP-glucuronic acid can be considered as the first step in the synthesis of vitamin C, a pathway that occurs in most vertebrates, although not in guinea pigs and primates, including humans. Free glucuronic acid can also be converted to pentose phosphate intermediates via the 'pentose pathway'. The latter is interrupted in subjects with pentosuria, who have a deficiency in l-xylulose reductase (EC 1.1.1.10, an enzyme that belongs to the short-chain dehydrogenase/reductase family) and excrete abnormal amounts of l-xylulose. Some xenobiotics stimulate the formation of vitamin C in animals and enhance the excretion of l-xylulose in humans with pentosuria and have shown that aminopyrine, metyrapone and other xenobiotics cause an almost instantaneous increase in the conversion of UDP-glucuronic acid to glucuronic acid. It is usually stated that glucuronic acid formation from UDP-glucuronic acid is the result of two successive reactions comprising the hydrolysis of UDP-glucuronic acid to glucuronic acid 1-phosphate and UMP by nucleotide pyrophosphatase (E-NPP3, EC 3.6.1.9), followed by dephosphorylation of glucuronic acid 1-phosphate. Glucuronidation is responsible for conjugating potentially toxic lipophilic compounds with glucuronic acid, thereby producing molecules with greater aqueous solubility that is excreted more readily into urine and bile. The rate at which any compound may be glucuronidated depends on the concentration and activity of the UDP-glucuronosyltransferases as well as the concentration of the cofactor UDP-glucuronic acid. UDP-glucuronic acid is formed after oxidation of UDP-glucose by UDP-glucose dehydrogenase (UGDH, EC 1.1.1.22) with NAD as the electron acceptor. UDP-glucuronic acid may then be either used as the glucuronic acid donor for xenobiotic conjugation reactions by UDPglucuronosyltransferases (GlcAT-P, EC 2.4.1.17), or degraded to D-glucuronic acid 1-phosphate after the phosphodiester bond is cleaved by E-NPP3. E-NPP3 is the same enzyme that further reduces D-Glucuronic acid 1-phosphate to free D-glucuronic acid. Decreases in UDP-glucuronic acid concentration may be due to reduced availability of UDP-glucose or decreased UGDH activity or to increased activities of GlcAT-P or E-NPP3. Exposure to volatile anesthetics reduces hepatic UDP-glucuronic acid concentrations, and alters the rate of conjugation of compounds such as acetaminophen, bilirubin, diethylstilbestrol, iopanoic acid and valproic acid in a non-sex-dependent fashion in experimental mice. The depletion of UDP-glucuronic acid by anesthetics is caused by altered activity of microsomal E-NPP3. (PMID: 2167093, 16689937, 1276). 1-O-Phosphono-D-glucopyranuronic acid; 1-O-Phosphono-delta-glucopyranuronic acid; 1-Phospho-a-D-glucuronate; 1-Phospho-alpha-delta-glucuronate; a-D-Glucopyranuronic acid 1-phosphate; a-D-Glucuronic acid 1-phosphate; alpha-D-Glucuronate 1-phosphate; alpha-D-Glucuronic acid 1-phosphate; alpha-delta-Glucopyranuronic acid 1-phosphate; alpha-delta-Glucuronate 1-phosphate; alpha-delta-Glucuronic acid 1-phosphate; D-Glucuronate 1-phosphate; D-Glucuronate-1-P; D-Glucuronate-1-phosphate; D-Glucuronic acid 1-phosphate; delta-Glucuronate 1-phosphate; delta-Glucuronate-1-P; delta-Glucuronate-1-phosphate; delta-Glucuronic acid 1-phosphate; Glucuronate-1-P; Glucuronate-1-phosphate; Glucuronic acid 1-phosphate None None None 3.11 6.75 3.885 6.6 4.57 3.49 3.315 4.555 3.82 6.81 4.63 3.315 5.74 5.39 7.265 292.1171220_MZ C6H11O10P_circa Un 1.0 None None None None Provisional assignment. D-Glucuronic acid 1-phosphate is an end product of the UDP-glucuronic acid pathway. Formation of free glucuronic acid from UDP-glucuronic acid can be considered as the first step in the synthesis of vitamin C, a pathway that occurs in most vertebrates, although not in guinea pigs and primates, including humans. Free glucuronic acid can also be converted to pentose phosphate intermediates via the 'pentose pathway'. The latter is interrupted in subjects with pentosuria, who have a deficiency in l-xylulose reductase (EC 1.1.1.10, an enzyme that belongs to the short-chain dehydrogenase/reductase family) and excrete abnormal amounts of l-xylulose. Some xenobiotics stimulate the formation of vitamin C in animals and enhance the excretion of l-xylulose in humans with pentosuria and have shown that aminopyrine, metyrapone and other xenobiotics cause an almost instantaneous increase in the conversion of UDP-glucuronic acid to glucuronic acid. It is usually stated that glucuronic acid formation from UDP-glucuronic acid is the result of two successive reactions comprising the hydrolysis of UDP-glucuronic acid to glucuronic acid 1-phosphate and UMP by nucleotide pyrophosphatase (E-NPP3, EC 3.6.1.9), followed by dephosphorylation of glucuronic acid 1-phosphate. Glucuronidation is responsible for conjugating potentially toxic lipophilic compounds with glucuronic acid, thereby producing molecules with greater aqueous solubility that is excreted more readily into urine and bile. The rate at which any compound may be glucuronidated depends on the concentration and activity of the UDP-glucuronosyltransferases as well as the concentration of the cofactor UDP-glucuronic acid. UDP-glucuronic acid is formed after oxidation of UDP-glucose by UDP-glucose dehydrogenase (UGDH, EC 1.1.1.22) with NAD as the electron acceptor. UDP-glucuronic acid may then be either used as the glucuronic acid donor for xenobiotic conjugation reactions by UDPglucuronosyltransferases (GlcAT-P, EC 2.4.1.17), or degraded to D-glucuronic acid 1-phosphate after the phosphodiester bond is cleaved by E-NPP3. E-NPP3 is the same enzyme that further reduces D-Glucuronic acid 1-phosphate to free D-glucuronic acid. Decreases in UDP-glucuronic acid concentration may be due to reduced availability of UDP-glucose or decreased UGDH activity or to increased activities of GlcAT-P or E-NPP3. Exposure to volatile anesthetics reduces hepatic UDP-glucuronic acid concentrations, and alters the rate of conjugation of compounds such as acetaminophen, bilirubin, diethylstilbestrol, iopanoic acid and valproic acid in a non-sex-dependent fashion in experimental mice. The depletion of UDP-glucuronic acid by anesthetics is caused by altered activity of microsomal E-NPP3. (PMID: 2167093, 16689937, 1276). 1-O-Phosphono-D-glucopyranuronic acid; 1-O-Phosphono-delta-glucopyranuronic acid; 1-Phospho-a-D-glucuronate; 1-Phospho-alpha-delta-glucuronate; a-D-Glucopyranuronic acid 1-phosphate; a-D-Glucuronic acid 1-phosphate; alpha-D-Glucuronate 1-phosphate; alpha-D-Glucuronic acid 1-phosphate; alpha-delta-Glucopyranuronic acid 1-phosphate; alpha-delta-Glucuronate 1-phosphate; alpha-delta-Glucuronic acid 1-phosphate; D-Glucuronate 1-phosphate; D-Glucuronate-1-P; D-Glucuronate-1-phosphate; D-Glucuronic acid 1-phosphate; delta-Glucuronate 1-phosphate; delta-Glucuronate-1-P; delta-Glucuronate-1-phosphate; delta-Glucuronic acid 1-phosphate; Glucuronate-1-P; Glucuronate-1-phosphate; Glucuronic acid 1-phosphate None None None 5.16 6.935 3.52 5.31 6.93 7.3 3.81 5.1 4.53 5.64 4.655 7.65 7.5 5.23 4.985 6.655 6.94 5.12 292.1899325_MZ C6H11O10P_circa Un 1.0 None None None None Provisional assignment. D-Glucuronic acid 1-phosphate is an end product of the UDP-glucuronic acid pathway. Formation of free glucuronic acid from UDP-glucuronic acid can be considered as the first step in the synthesis of vitamin C, a pathway that occurs in most vertebrates, although not in guinea pigs and primates, including humans. Free glucuronic acid can also be converted to pentose phosphate intermediates via the 'pentose pathway'. The latter is interrupted in subjects with pentosuria, who have a deficiency in l-xylulose reductase (EC 1.1.1.10, an enzyme that belongs to the short-chain dehydrogenase/reductase family) and excrete abnormal amounts of l-xylulose. Some xenobiotics stimulate the formation of vitamin C in animals and enhance the excretion of l-xylulose in humans with pentosuria and have shown that aminopyrine, metyrapone and other xenobiotics cause an almost instantaneous increase in the conversion of UDP-glucuronic acid to glucuronic acid. It is usually stated that glucuronic acid formation from UDP-glucuronic acid is the result of two successive reactions comprising the hydrolysis of UDP-glucuronic acid to glucuronic acid 1-phosphate and UMP by nucleotide pyrophosphatase (E-NPP3, EC 3.6.1.9), followed by dephosphorylation of glucuronic acid 1-phosphate. Glucuronidation is responsible for conjugating potentially toxic lipophilic compounds with glucuronic acid, thereby producing molecules with greater aqueous solubility that is excreted more readily into urine and bile. The rate at which any compound may be glucuronidated depends on the concentration and activity of the UDP-glucuronosyltransferases as well as the concentration of the cofactor UDP-glucuronic acid. UDP-glucuronic acid is formed after oxidation of UDP-glucose by UDP-glucose dehydrogenase (UGDH, EC 1.1.1.22) with NAD as the electron acceptor. UDP-glucuronic acid may then be either used as the glucuronic acid donor for xenobiotic conjugation reactions by UDPglucuronosyltransferases (GlcAT-P, EC 2.4.1.17), or degraded to D-glucuronic acid 1-phosphate after the phosphodiester bond is cleaved by E-NPP3. E-NPP3 is the same enzyme that further reduces D-Glucuronic acid 1-phosphate to free D-glucuronic acid. Decreases in UDP-glucuronic acid concentration may be due to reduced availability of UDP-glucose or decreased UGDH activity or to increased activities of GlcAT-P or E-NPP3. Exposure to volatile anesthetics reduces hepatic UDP-glucuronic acid concentrations, and alters the rate of conjugation of compounds such as acetaminophen, bilirubin, diethylstilbestrol, iopanoic acid and valproic acid in a non-sex-dependent fashion in experimental mice. The depletion of UDP-glucuronic acid by anesthetics is caused by altered activity of microsomal E-NPP3. (PMID: 2167093, 16689937, 1276). 1-O-Phosphono-D-glucopyranuronic acid; 1-O-Phosphono-delta-glucopyranuronic acid; 1-Phospho-a-D-glucuronate; 1-Phospho-alpha-delta-glucuronate; a-D-Glucopyranuronic acid 1-phosphate; a-D-Glucuronic acid 1-phosphate; alpha-D-Glucuronate 1-phosphate; alpha-D-Glucuronic acid 1-phosphate; alpha-delta-Glucopyranuronic acid 1-phosphate; alpha-delta-Glucuronate 1-phosphate; alpha-delta-Glucuronic acid 1-phosphate; D-Glucuronate 1-phosphate; D-Glucuronate-1-P; D-Glucuronate-1-phosphate; D-Glucuronic acid 1-phosphate; delta-Glucuronate 1-phosphate; delta-Glucuronate-1-P; delta-Glucuronate-1-phosphate; delta-Glucuronic acid 1-phosphate; Glucuronate-1-P; Glucuronate-1-phosphate; Glucuronic acid 1-phosphate None None None 5.07 4.745 4.05 4.36 4.615 2.99 4.2 4.15 3.92 4.605 4.31 2.325 4.325 4.62 4.06 3.36 3.84 4.015 293.0521485_MZ C6H11O10P Un 1.0 None None None None Putative assignment. D-Glucuronic acid 1-phosphate is an end product of the UDP-glucuronic acid pathway. Formation of free glucuronic acid from UDP-glucuronic acid can be considered as the first step in the synthesis of vitamin C, a pathway that occurs in most vertebrates, although not in guinea pigs and primates, including humans. Free glucuronic acid can also be converted to pentose phosphate intermediates via the 'pentose pathway'. The latter is interrupted in subjects with pentosuria, who have a deficiency in l-xylulose reductase (EC 1.1.1.10, an enzyme that belongs to the short-chain dehydrogenase/reductase family) and excrete abnormal amounts of l-xylulose. Some xenobiotics stimulate the formation of vitamin C in animals and enhance the excretion of l-xylulose in humans with pentosuria and have shown that aminopyrine, metyrapone and other xenobiotics cause an almost instantaneous increase in the conversion of UDP-glucuronic acid to glucuronic acid. It is usually stated that glucuronic acid formation from UDP-glucuronic acid is the result of two successive reactions comprising the hydrolysis of UDP-glucuronic acid to glucuronic acid 1-phosphate and UMP by nucleotide pyrophosphatase (E-NPP3, EC 3.6.1.9), followed by dephosphorylation of glucuronic acid 1-phosphate. Glucuronidation is responsible for conjugating potentially toxic lipophilic compounds with glucuronic acid, thereby producing molecules with greater aqueous solubility that is excreted more readily into urine and bile. The rate at which any compound may be glucuronidated depends on the concentration and activity of the UDP-glucuronosyltransferases as well as the concentration of the cofactor UDP-glucuronic acid. UDP-glucuronic acid is formed after oxidation of UDP-glucose by UDP-glucose dehydrogenase (UGDH, EC 1.1.1.22) with NAD as the electron acceptor. UDP-glucuronic acid may then be either used as the glucuronic acid donor for xenobiotic conjugation reactions by UDPglucuronosyltransferases (GlcAT-P, EC 2.4.1.17), or degraded to D-glucuronic acid 1-phosphate after the phosphodiester bond is cleaved by E-NPP3. E-NPP3 is the same enzyme that further reduces D-Glucuronic acid 1-phosphate to free D-glucuronic acid. Decreases in UDP-glucuronic acid concentration may be due to reduced availability of UDP-glucose or decreased UGDH activity or to increased activities of GlcAT-P or E-NPP3. Exposure to volatile anesthetics reduces hepatic UDP-glucuronic acid concentrations, and alters the rate of conjugation of compounds such as acetaminophen, bilirubin, diethylstilbestrol, iopanoic acid and valproic acid in a non-sex-dependent fashion in experimental mice. The depletion of UDP-glucuronic acid by anesthetics is caused by altered activity of microsomal E-NPP3. (PMID: 2167093, 16689937, 1276). 1-O-Phosphono-D-glucopyranuronic acid; 1-O-Phosphono-delta-glucopyranuronic acid; 1-Phospho-a-D-glucuronate; 1-Phospho-alpha-delta-glucuronate; a-D-Glucopyranuronic acid 1-phosphate; a-D-Glucuronic acid 1-phosphate; alpha-D-Glucuronate 1-phosphate; alpha-D-Glucuronic acid 1-phosphate; alpha-delta-Glucopyranuronic acid 1-phosphate; alpha-delta-Glucuronate 1-phosphate; alpha-delta-Glucuronic acid 1-phosphate; D-Glucuronate 1-phosphate; D-Glucuronate-1-P; D-Glucuronate-1-phosphate; D-Glucuronic acid 1-phosphate; delta-Glucuronate 1-phosphate; delta-Glucuronate-1-P; delta-Glucuronate-1-phosphate; delta-Glucuronic acid 1-phosphate; Glucuronate-1-P; Glucuronate-1-phosphate; Glucuronic acid 1-phosphate None None None 4.85 5.3 5.22 4.8 4.855 4.57 4.58 4.435 5.465 3.08 4.55 5.36 6.57 5.2 6.075 293.0529056_MZ C6H11O10P Un 1.0 None None None None Putative assignment. D-Glucuronic acid 1-phosphate is an end product of the UDP-glucuronic acid pathway. Formation of free glucuronic acid from UDP-glucuronic acid can be considered as the first step in the synthesis of vitamin C, a pathway that occurs in most vertebrates, although not in guinea pigs and primates, including humans. Free glucuronic acid can also be converted to pentose phosphate intermediates via the 'pentose pathway'. The latter is interrupted in subjects with pentosuria, who have a deficiency in l-xylulose reductase (EC 1.1.1.10, an enzyme that belongs to the short-chain dehydrogenase/reductase family) and excrete abnormal amounts of l-xylulose. Some xenobiotics stimulate the formation of vitamin C in animals and enhance the excretion of l-xylulose in humans with pentosuria and have shown that aminopyrine, metyrapone and other xenobiotics cause an almost instantaneous increase in the conversion of UDP-glucuronic acid to glucuronic acid. It is usually stated that glucuronic acid formation from UDP-glucuronic acid is the result of two successive reactions comprising the hydrolysis of UDP-glucuronic acid to glucuronic acid 1-phosphate and UMP by nucleotide pyrophosphatase (E-NPP3, EC 3.6.1.9), followed by dephosphorylation of glucuronic acid 1-phosphate. Glucuronidation is responsible for conjugating potentially toxic lipophilic compounds with glucuronic acid, thereby producing molecules with greater aqueous solubility that is excreted more readily into urine and bile. The rate at which any compound may be glucuronidated depends on the concentration and activity of the UDP-glucuronosyltransferases as well as the concentration of the cofactor UDP-glucuronic acid. UDP-glucuronic acid is formed after oxidation of UDP-glucose by UDP-glucose dehydrogenase (UGDH, EC 1.1.1.22) with NAD as the electron acceptor. UDP-glucuronic acid may then be either used as the glucuronic acid donor for xenobiotic conjugation reactions by UDPglucuronosyltransferases (GlcAT-P, EC 2.4.1.17), or degraded to D-glucuronic acid 1-phosphate after the phosphodiester bond is cleaved by E-NPP3. E-NPP3 is the same enzyme that further reduces D-Glucuronic acid 1-phosphate to free D-glucuronic acid. Decreases in UDP-glucuronic acid concentration may be due to reduced availability of UDP-glucose or decreased UGDH activity or to increased activities of GlcAT-P or E-NPP3. Exposure to volatile anesthetics reduces hepatic UDP-glucuronic acid concentrations, and alters the rate of conjugation of compounds such as acetaminophen, bilirubin, diethylstilbestrol, iopanoic acid and valproic acid in a non-sex-dependent fashion in experimental mice. The depletion of UDP-glucuronic acid by anesthetics is caused by altered activity of microsomal E-NPP3. (PMID: 2167093, 16689937, 1276). 1-O-Phosphono-D-glucopyranuronic acid; 1-O-Phosphono-delta-glucopyranuronic acid; 1-Phospho-a-D-glucuronate; 1-Phospho-alpha-delta-glucuronate; a-D-Glucopyranuronic acid 1-phosphate; a-D-Glucuronic acid 1-phosphate; alpha-D-Glucuronate 1-phosphate; alpha-D-Glucuronic acid 1-phosphate; alpha-delta-Glucopyranuronic acid 1-phosphate; alpha-delta-Glucuronate 1-phosphate; alpha-delta-Glucuronic acid 1-phosphate; D-Glucuronate 1-phosphate; D-Glucuronate-1-P; D-Glucuronate-1-phosphate; D-Glucuronic acid 1-phosphate; delta-Glucuronate 1-phosphate; delta-Glucuronate-1-P; delta-Glucuronate-1-phosphate; delta-Glucuronic acid 1-phosphate; Glucuronate-1-P; Glucuronate-1-phosphate; Glucuronic acid 1-phosphate None None None 4.65 5.58 5.11 6.065 4.69 7.87 5.25 6.19 6.98 3.43 6.265 4.515 8.19 3.03 6.74 7.61 293.0748019_MZ C6H11O10P Un 1.0 None None None None Putative assignment. D-Glucuronic acid 1-phosphate is an end product of the UDP-glucuronic acid pathway. Formation of free glucuronic acid from UDP-glucuronic acid can be considered as the first step in the synthesis of vitamin C, a pathway that occurs in most vertebrates, although not in guinea pigs and primates, including humans. Free glucuronic acid can also be converted to pentose phosphate intermediates via the 'pentose pathway'. The latter is interrupted in subjects with pentosuria, who have a deficiency in l-xylulose reductase (EC 1.1.1.10, an enzyme that belongs to the short-chain dehydrogenase/reductase family) and excrete abnormal amounts of l-xylulose. Some xenobiotics stimulate the formation of vitamin C in animals and enhance the excretion of l-xylulose in humans with pentosuria and have shown that aminopyrine, metyrapone and other xenobiotics cause an almost instantaneous increase in the conversion of UDP-glucuronic acid to glucuronic acid. It is usually stated that glucuronic acid formation from UDP-glucuronic acid is the result of two successive reactions comprising the hydrolysis of UDP-glucuronic acid to glucuronic acid 1-phosphate and UMP by nucleotide pyrophosphatase (E-NPP3, EC 3.6.1.9), followed by dephosphorylation of glucuronic acid 1-phosphate. Glucuronidation is responsible for conjugating potentially toxic lipophilic compounds with glucuronic acid, thereby producing molecules with greater aqueous solubility that is excreted more readily into urine and bile. The rate at which any compound may be glucuronidated depends on the concentration and activity of the UDP-glucuronosyltransferases as well as the concentration of the cofactor UDP-glucuronic acid. UDP-glucuronic acid is formed after oxidation of UDP-glucose by UDP-glucose dehydrogenase (UGDH, EC 1.1.1.22) with NAD as the electron acceptor. UDP-glucuronic acid may then be either used as the glucuronic acid donor for xenobiotic conjugation reactions by UDPglucuronosyltransferases (GlcAT-P, EC 2.4.1.17), or degraded to D-glucuronic acid 1-phosphate after the phosphodiester bond is cleaved by E-NPP3. E-NPP3 is the same enzyme that further reduces D-Glucuronic acid 1-phosphate to free D-glucuronic acid. Decreases in UDP-glucuronic acid concentration may be due to reduced availability of UDP-glucose or decreased UGDH activity or to increased activities of GlcAT-P or E-NPP3. Exposure to volatile anesthetics reduces hepatic UDP-glucuronic acid concentrations, and alters the rate of conjugation of compounds such as acetaminophen, bilirubin, diethylstilbestrol, iopanoic acid and valproic acid in a non-sex-dependent fashion in experimental mice. The depletion of UDP-glucuronic acid by anesthetics is caused by altered activity of microsomal E-NPP3. (PMID: 2167093, 16689937, 1276). 1-O-Phosphono-D-glucopyranuronic acid; 1-O-Phosphono-delta-glucopyranuronic acid; 1-Phospho-a-D-glucuronate; 1-Phospho-alpha-delta-glucuronate; a-D-Glucopyranuronic acid 1-phosphate; a-D-Glucuronic acid 1-phosphate; alpha-D-Glucuronate 1-phosphate; alpha-D-Glucuronic acid 1-phosphate; alpha-delta-Glucopyranuronic acid 1-phosphate; alpha-delta-Glucuronate 1-phosphate; alpha-delta-Glucuronic acid 1-phosphate; D-Glucuronate 1-phosphate; D-Glucuronate-1-P; D-Glucuronate-1-phosphate; D-Glucuronic acid 1-phosphate; delta-Glucuronate 1-phosphate; delta-Glucuronate-1-P; delta-Glucuronate-1-phosphate; delta-Glucuronic acid 1-phosphate; Glucuronate-1-P; Glucuronate-1-phosphate; Glucuronic acid 1-phosphate None None None 5.76 3.225 4.185 5.41 1.6 3.055 5.56 0.28 4.13 0.12 0.29 5.755 0.0 0.01 3.585 293.1027495_MZ C6H11O10P_circa Un 1.0 None None None None Provisional assignment. D-Glucuronic acid 1-phosphate is an end product of the UDP-glucuronic acid pathway. Formation of free glucuronic acid from UDP-glucuronic acid can be considered as the first step in the synthesis of vitamin C, a pathway that occurs in most vertebrates, although not in guinea pigs and primates, including humans. Free glucuronic acid can also be converted to pentose phosphate intermediates via the 'pentose pathway'. The latter is interrupted in subjects with pentosuria, who have a deficiency in l-xylulose reductase (EC 1.1.1.10, an enzyme that belongs to the short-chain dehydrogenase/reductase family) and excrete abnormal amounts of l-xylulose. Some xenobiotics stimulate the formation of vitamin C in animals and enhance the excretion of l-xylulose in humans with pentosuria and have shown that aminopyrine, metyrapone and other xenobiotics cause an almost instantaneous increase in the conversion of UDP-glucuronic acid to glucuronic acid. It is usually stated that glucuronic acid formation from UDP-glucuronic acid is the result of two successive reactions comprising the hydrolysis of UDP-glucuronic acid to glucuronic acid 1-phosphate and UMP by nucleotide pyrophosphatase (E-NPP3, EC 3.6.1.9), followed by dephosphorylation of glucuronic acid 1-phosphate. Glucuronidation is responsible for conjugating potentially toxic lipophilic compounds with glucuronic acid, thereby producing molecules with greater aqueous solubility that is excreted more readily into urine and bile. The rate at which any compound may be glucuronidated depends on the concentration and activity of the UDP-glucuronosyltransferases as well as the concentration of the cofactor UDP-glucuronic acid. UDP-glucuronic acid is formed after oxidation of UDP-glucose by UDP-glucose dehydrogenase (UGDH, EC 1.1.1.22) with NAD as the electron acceptor. UDP-glucuronic acid may then be either used as the glucuronic acid donor for xenobiotic conjugation reactions by UDPglucuronosyltransferases (GlcAT-P, EC 2.4.1.17), or degraded to D-glucuronic acid 1-phosphate after the phosphodiester bond is cleaved by E-NPP3. E-NPP3 is the same enzyme that further reduces D-Glucuronic acid 1-phosphate to free D-glucuronic acid. Decreases in UDP-glucuronic acid concentration may be due to reduced availability of UDP-glucose or decreased UGDH activity or to increased activities of GlcAT-P or E-NPP3. Exposure to volatile anesthetics reduces hepatic UDP-glucuronic acid concentrations, and alters the rate of conjugation of compounds such as acetaminophen, bilirubin, diethylstilbestrol, iopanoic acid and valproic acid in a non-sex-dependent fashion in experimental mice. The depletion of UDP-glucuronic acid by anesthetics is caused by altered activity of microsomal E-NPP3. (PMID: 2167093, 16689937, 1276). 1-O-Phosphono-D-glucopyranuronic acid; 1-O-Phosphono-delta-glucopyranuronic acid; 1-Phospho-a-D-glucuronate; 1-Phospho-alpha-delta-glucuronate; a-D-Glucopyranuronic acid 1-phosphate; a-D-Glucuronic acid 1-phosphate; alpha-D-Glucuronate 1-phosphate; alpha-D-Glucuronic acid 1-phosphate; alpha-delta-Glucopyranuronic acid 1-phosphate; alpha-delta-Glucuronate 1-phosphate; alpha-delta-Glucuronic acid 1-phosphate; D-Glucuronate 1-phosphate; D-Glucuronate-1-P; D-Glucuronate-1-phosphate; D-Glucuronic acid 1-phosphate; delta-Glucuronate 1-phosphate; delta-Glucuronate-1-P; delta-Glucuronate-1-phosphate; delta-Glucuronic acid 1-phosphate; Glucuronate-1-P; Glucuronate-1-phosphate; Glucuronic acid 1-phosphate None None None 5.79 2.615 8.17 3.94 2.88 5.93 3.36 5.18 2.655 4.61 3.695 4.02 2.11 3.85 3.85 2.07 1.98 2.425 293.1150028_MZ C18H30O3_circa Un 1.0 None None None None Provisional assignment. 13-OxoODE or 9-OxoODE or A-12(13)-EpODE or 13-HOTE or 15(16)-EpODE or 9(10)-EpODE or 9-HOTE or 17-Hydroxylinolenic acid 17-Hydroxylinolenate None None None 3.94 4.815 6.28 4.77 5.455 4.185 4.105 2.175 2.99 3.945 2.94 4.205 5.92 4.875 293.1763440_MZ C18H30O3 Un 1.0 None None None None Putative assignment. 13-OxoODE or 9-OxoODE or A-12(13)-EpODE or 13-HOTE or 15(16)-EpODE or 9(10)-EpODE or 9-HOTE or 17-Hydroxylinolenic acid 17-Hydroxylinolenate None None None 8.435 7.59 8.195 7.65 7.6 8.47 8.095 8.625 6.845 6.68 7.885 7.805 6.635 7.42 8.875 8.36 7.3 8.195 293.1847248_MZ C18H30O3 Un 1.0 None None None None 13-OxoODE or 9-OxoODE or A-12(13)-EpODE or 13-HOTE or 15(16)-EpODE or 9(10)-EpODE or 9-HOTE or 17-Hydroxylinolenic acid 17-Hydroxylinolenate None None None 6.12 5.27 6.275 5.94 7.605 6.09 6.83 6.4 6.48 6.34 6.28 6.32 6.335 6.535 6.505 7.795 6.63 6.35 293.2061294_MZ C18H30O3 Un 1.0 None None None None 13-OxoODE or 9-OxoODE or A-12(13)-EpODE or 13-HOTE or 15(16)-EpODE or 9(10)-EpODE or 9-HOTE or 17-Hydroxylinolenic acid 17-Hydroxylinolenate None None None 9.61 9.175 9.41 9.31 9.005 9.46 10.595 9.56 9.71 9.125 9.495 8.91 8.725 9.535 9.46 8.635 8.81 9.685 293.2071465_MZ C18H30O3 Un 1.0 None None None None 13-OxoODE or 9-OxoODE or A-12(13)-EpODE or 13-HOTE or 15(16)-EpODE or 9(10)-EpODE or 9-HOTE or 17-Hydroxylinolenic acid 17-Hydroxylinolenate None None None 10.775 10.3 10.565 10.64 10.215 10.48 10.995 10.595 10.475 10.13 10.485 10.485 10.04 10.32 10.4 10.265 9.99 10.435 293.2124938_MZ C18H30O3 Un 1.0 None None None None 13-OxoODE or 9-OxoODE or A-12(13)-EpODE or 13-HOTE or 15(16)-EpODE or 9(10)-EpODE or 9-HOTE or 17-Hydroxylinolenic acid 17-Hydroxylinolenate None None None 5.86 6.43 3.81 1.95 7.55 5.28 4.52 4.88 6.075 1.75 5.55 7.86 0.91 6.52 293.9842154_MZ C8H14N3O7P Un 1.0 None None None None Putative assignment. 5-aminoimidazole ribonucleotide (AIR), is an intermediate of purine nucleotide biosynthesis. It is also the precursor to 4-amino-2-methyl-5-hydroxymethylpyrimidine (HMP), the first product of pyrimidine biosynthesis. This reaction is mediated by the enzyme HMP-P kinase (ThiD). HMP is a precursor of thiamine phosphate (TMP), and subsequently to thiamine pyrophosphate (TPP). TPP is an essential cofactor in all living systems that plays a central role in metabolism. (PMID: 15326535). 5-Aminoimidazole ribonucleotide is a substrate for a number of proteins including: Scaffold attachment factor B2, Multifunctional protein ADE2, Pulmonary surfactant-associated protein B, Tumor necrosis factor receptor superfamily member 25, Pulmonary surfactant-associated protein C, Serine/threonine-protein kinase Chk1, Vinexin, Trifunctional purine biosynthetic protein adenosine-3, Antileukoproteinase 1 and Scaffold attachment factor B. 1-(5'-Phosphoribosyl)-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-aminoimidazole; 5'-Phosphoribosyl-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-Aminoimidazole ribonucleotide; 5-Aminoimidazole ribotide; AIR; Aminoimidazole ribotide None None None 4.05 4.88 4.24 1.625 2.73 3.305 4.28 3.125 1.85 294.0301315_MZ C8H14N3O7P Un 1.0 None None None None 5-aminoimidazole ribonucleotide (AIR), is an intermediate of purine nucleotide biosynthesis. It is also the precursor to 4-amino-2-methyl-5-hydroxymethylpyrimidine (HMP), the first product of pyrimidine biosynthesis. This reaction is mediated by the enzyme HMP-P kinase (ThiD). HMP is a precursor of thiamine phosphate (TMP), and subsequently to thiamine pyrophosphate (TPP). TPP is an essential cofactor in all living systems that plays a central role in metabolism. (PMID: 15326535). 5-Aminoimidazole ribonucleotide is a substrate for a number of proteins including: Scaffold attachment factor B2, Multifunctional protein ADE2, Pulmonary surfactant-associated protein B, Tumor necrosis factor receptor superfamily member 25, Pulmonary surfactant-associated protein C, Serine/threonine-protein kinase Chk1, Vinexin, Trifunctional purine biosynthetic protein adenosine-3, Antileukoproteinase 1 and Scaffold attachment factor B. 1-(5'-Phosphoribosyl)-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-aminoimidazole; 5'-Phosphoribosyl-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-Aminoimidazole ribonucleotide; 5-Aminoimidazole ribotide; AIR; Aminoimidazole ribotide None None None 6.035 5.195 6.18 5.4 5.235 6.59 6.155 6.35 5.13 4.415 5.735 5.45 4.67 5.825 6.675 6.305 4.85 5.715 294.0495661_MZ C8H14N3O7P Un 1.0 None None None None 5-aminoimidazole ribonucleotide (AIR), is an intermediate of purine nucleotide biosynthesis. It is also the precursor to 4-amino-2-methyl-5-hydroxymethylpyrimidine (HMP), the first product of pyrimidine biosynthesis. This reaction is mediated by the enzyme HMP-P kinase (ThiD). HMP is a precursor of thiamine phosphate (TMP), and subsequently to thiamine pyrophosphate (TPP). TPP is an essential cofactor in all living systems that plays a central role in metabolism. (PMID: 15326535). 5-Aminoimidazole ribonucleotide is a substrate for a number of proteins including: Scaffold attachment factor B2, Multifunctional protein ADE2, Pulmonary surfactant-associated protein B, Tumor necrosis factor receptor superfamily member 25, Pulmonary surfactant-associated protein C, Serine/threonine-protein kinase Chk1, Vinexin, Trifunctional purine biosynthetic protein adenosine-3, Antileukoproteinase 1 and Scaffold attachment factor B. 1-(5'-Phosphoribosyl)-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-aminoimidazole; 5'-Phosphoribosyl-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-Aminoimidazole ribonucleotide; 5-Aminoimidazole ribotide; AIR; Aminoimidazole ribotide None None None 1.23 0.41 3.675 2.03 1.745 0.545 0.575 2.22 1.24 1.355 2.815 4.34 3.0 0.915 5.015 1.77 0.39 294.0839302_MZ C8H14N3O7P Un 1.0 None None None None Putative assignment. 5-aminoimidazole ribonucleotide (AIR), is an intermediate of purine nucleotide biosynthesis. It is also the precursor to 4-amino-2-methyl-5-hydroxymethylpyrimidine (HMP), the first product of pyrimidine biosynthesis. This reaction is mediated by the enzyme HMP-P kinase (ThiD). HMP is a precursor of thiamine phosphate (TMP), and subsequently to thiamine pyrophosphate (TPP). TPP is an essential cofactor in all living systems that plays a central role in metabolism. (PMID: 15326535). 5-Aminoimidazole ribonucleotide is a substrate for a number of proteins including: Scaffold attachment factor B2, Multifunctional protein ADE2, Pulmonary surfactant-associated protein B, Tumor necrosis factor receptor superfamily member 25, Pulmonary surfactant-associated protein C, Serine/threonine-protein kinase Chk1, Vinexin, Trifunctional purine biosynthetic protein adenosine-3, Antileukoproteinase 1 and Scaffold attachment factor B. 1-(5'-Phosphoribosyl)-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-aminoimidazole; 5'-Phosphoribosyl-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-Aminoimidazole ribonucleotide; 5-Aminoimidazole ribotide; AIR; Aminoimidazole ribotide None None None 7.655 5.685 7.12 5.14 7.075 8.39 5.1 6.66 5.695 6.345 5.305 7.735 6.21 5.9 5.955 8.17 6.0 5.21 294.1034848_MZ C8H14N3O7P Un 1.0 None None None None Putative assignment. 5-aminoimidazole ribonucleotide (AIR), is an intermediate of purine nucleotide biosynthesis. It is also the precursor to 4-amino-2-methyl-5-hydroxymethylpyrimidine (HMP), the first product of pyrimidine biosynthesis. This reaction is mediated by the enzyme HMP-P kinase (ThiD). HMP is a precursor of thiamine phosphate (TMP), and subsequently to thiamine pyrophosphate (TPP). TPP is an essential cofactor in all living systems that plays a central role in metabolism. (PMID: 15326535). 5-Aminoimidazole ribonucleotide is a substrate for a number of proteins including: Scaffold attachment factor B2, Multifunctional protein ADE2, Pulmonary surfactant-associated protein B, Tumor necrosis factor receptor superfamily member 25, Pulmonary surfactant-associated protein C, Serine/threonine-protein kinase Chk1, Vinexin, Trifunctional purine biosynthetic protein adenosine-3, Antileukoproteinase 1 and Scaffold attachment factor B. 1-(5'-Phosphoribosyl)-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-aminoimidazole; 5'-Phosphoribosyl-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-Aminoimidazole ribonucleotide; 5-Aminoimidazole ribotide; AIR; Aminoimidazole ribotide None None None 2.58 5.18 3.55 5.44 4.725 2.915 2.8 3.81 4.95 5.64 3.53 4.58 3.175 5.69 2.505 3.99 4.715 294.1301502_MZ C8H14N3O7P Un 1.0 None None None None Putative assignment. 5-aminoimidazole ribonucleotide (AIR), is an intermediate of purine nucleotide biosynthesis. It is also the precursor to 4-amino-2-methyl-5-hydroxymethylpyrimidine (HMP), the first product of pyrimidine biosynthesis. This reaction is mediated by the enzyme HMP-P kinase (ThiD). HMP is a precursor of thiamine phosphate (TMP), and subsequently to thiamine pyrophosphate (TPP). TPP is an essential cofactor in all living systems that plays a central role in metabolism. (PMID: 15326535). 5-Aminoimidazole ribonucleotide is a substrate for a number of proteins including: Scaffold attachment factor B2, Multifunctional protein ADE2, Pulmonary surfactant-associated protein B, Tumor necrosis factor receptor superfamily member 25, Pulmonary surfactant-associated protein C, Serine/threonine-protein kinase Chk1, Vinexin, Trifunctional purine biosynthetic protein adenosine-3, Antileukoproteinase 1 and Scaffold attachment factor B. 1-(5'-Phosphoribosyl)-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-aminoimidazole; 5'-Phosphoribosyl-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-Aminoimidazole ribonucleotide; 5-Aminoimidazole ribotide; AIR; Aminoimidazole ribotide None None None 6.12 3.48 6.93 5.49 5.24 4.88 6.3 5.9 294.1453305_MZ C8H14N3O7P_circa Un 1.0 None None None None Provisional assignment. 5-aminoimidazole ribonucleotide (AIR), is an intermediate of purine nucleotide biosynthesis. It is also the precursor to 4-amino-2-methyl-5-hydroxymethylpyrimidine (HMP), the first product of pyrimidine biosynthesis. This reaction is mediated by the enzyme HMP-P kinase (ThiD). HMP is a precursor of thiamine phosphate (TMP), and subsequently to thiamine pyrophosphate (TPP). TPP is an essential cofactor in all living systems that plays a central role in metabolism. (PMID: 15326535). 5-Aminoimidazole ribonucleotide is a substrate for a number of proteins including: Scaffold attachment factor B2, Multifunctional protein ADE2, Pulmonary surfactant-associated protein B, Tumor necrosis factor receptor superfamily member 25, Pulmonary surfactant-associated protein C, Serine/threonine-protein kinase Chk1, Vinexin, Trifunctional purine biosynthetic protein adenosine-3, Antileukoproteinase 1 and Scaffold attachment factor B. 1-(5'-Phosphoribosyl)-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-aminoimidazole; 5'-Phosphoribosyl-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-Aminoimidazole ribonucleotide; 5-Aminoimidazole ribotide; AIR; Aminoimidazole ribotide None None None 4.535 4.02 4.675 3.97 3.48 5.935 4.605 3.72 4.305 4.265 2.15 2.97 4.46 4.62 3.52 2.6 4.58 294.1502697_MZ C8H14N3O7P_circa Un 1.0 None None None None Provisional assignment. 5-aminoimidazole ribonucleotide (AIR), is an intermediate of purine nucleotide biosynthesis. It is also the precursor to 4-amino-2-methyl-5-hydroxymethylpyrimidine (HMP), the first product of pyrimidine biosynthesis. This reaction is mediated by the enzyme HMP-P kinase (ThiD). HMP is a precursor of thiamine phosphate (TMP), and subsequently to thiamine pyrophosphate (TPP). TPP is an essential cofactor in all living systems that plays a central role in metabolism. (PMID: 15326535). 5-Aminoimidazole ribonucleotide is a substrate for a number of proteins including: Scaffold attachment factor B2, Multifunctional protein ADE2, Pulmonary surfactant-associated protein B, Tumor necrosis factor receptor superfamily member 25, Pulmonary surfactant-associated protein C, Serine/threonine-protein kinase Chk1, Vinexin, Trifunctional purine biosynthetic protein adenosine-3, Antileukoproteinase 1 and Scaffold attachment factor B. 1-(5'-Phosphoribosyl)-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-aminoimidazole; 5'-Phosphoribosyl-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-Aminoimidazole ribonucleotide; 5-Aminoimidazole ribotide; AIR; Aminoimidazole ribotide None None None 3.925 6.05 3.915 6.16 6.635 4.06 3.975 4.395 4.81 4.77 5.44 6.165 6.765 4.16 3.88 4.64 5.72 4.985 294.2173982_MZ C8H14N3O7P_circa Un 1.0 None None None None Provisional assignment. 5-aminoimidazole ribonucleotide (AIR), is an intermediate of purine nucleotide biosynthesis. It is also the precursor to 4-amino-2-methyl-5-hydroxymethylpyrimidine (HMP), the first product of pyrimidine biosynthesis. This reaction is mediated by the enzyme HMP-P kinase (ThiD). HMP is a precursor of thiamine phosphate (TMP), and subsequently to thiamine pyrophosphate (TPP). TPP is an essential cofactor in all living systems that plays a central role in metabolism. (PMID: 15326535). 5-Aminoimidazole ribonucleotide is a substrate for a number of proteins including: Scaffold attachment factor B2, Multifunctional protein ADE2, Pulmonary surfactant-associated protein B, Tumor necrosis factor receptor superfamily member 25, Pulmonary surfactant-associated protein C, Serine/threonine-protein kinase Chk1, Vinexin, Trifunctional purine biosynthetic protein adenosine-3, Antileukoproteinase 1 and Scaffold attachment factor B. 1-(5'-Phosphoribosyl)-5-aminoimidazole; 1-(5-Phospho-D-ribosyl)-5-aminoimidazole; 5'-Phosphoribosyl-5-aminoimidazole; 5-Amino-1-(5-phospho-D-ribosyl)imidazole; 5-Aminoimidazole ribonucleotide; 5-Aminoimidazole ribotide; AIR; Aminoimidazole ribotide None None None 0.01 0.225 7.14 0.02 0.31 0.02 0.0 4.505 0.02 0.18 0.13 0.665 0.355 0.0 0.19 1.38 295.0965371_MZ C18H32O3_circa Un 1.0 None None None None Provisional assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid None None None 4.005 6.625 2.06 2.425 8.255 5.65 5.985 4.965 2.88 2.495 5.15 7.92 2.84 1.87 4.765 295.0989646_MZ C18H32O3_circa Un 1.0 None None None None Provisional assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid None None None 10.455 11.395 9.805 11.37 11.185 10.84 9.775 10.165 10.325 10.395 10.765 10.34 11.075 9.755 10.0 10.455 10.12 10.32 295.1053603_MZ C18H32O3_circa Un 1.0 None None None None Provisional assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid None None None 6.81 7.565 6.495 5.38 6.24 6.5 6.875 6.055 5.465 6.49 4.02 3.17 3.145 6.42 4.66 2.725 6.26 3.91 295.1223500_MZ C18H32O3_circa Un 1.0 None None None None Provisional assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid None None None 5.37 5.985 3.85 5.43 6.61 4.81 7.48 5.81 6.595 5.47 7.245 4.535 5.425 7.775 7.58 6.195 5.92 7.135 295.1235735_MZ C18H32O3_circa Un 1.0 None None None None Provisional assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid None None None 6.755 8.665 8.105 7.56 8.45 8.06 7.115 7.44 6.425 7.155 7.045 8.845 8.355 5.93 7.625 7.665 8.18 6.8 295.1308424_MZ C18H32O3_circa Un 1.0 None None None None Provisional assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid None None None 8.01 8.0 9.3695 8.69 6.51 8.03 7.41 7.67 7.455 6.95 7.8 8.395 7.83 7.425 7.99 7.53 6.84 8.05 295.1308505_MZ C18H32O3_circa Un 1.0 None None None None Provisional assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid None None None 2.64 7.025 4.23 3.06 5.945 5.58 2.46 2.93 1.58 6.465 2.02 295.1493594_MZ C18H32O3 Un 1.0 None None None None Putative assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid None None None 2.58 2.48 0.59 5.02 1.48 5.44 3.005 1.08 0.56 1.475 5.255 4.445 1.815 0.46 5.16 3.36 0.225 295.1517823_MZ C18H32O3 Un 1.0 None None None None Putative assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid None None None 7.19 6.54 7.93 6.16 6.45 5.79 7.79 6.71 6.97 6.605 6.565 6.465 6.47 6.735 7.71 5.515 6.67 6.465 295.1648796_MZ C18H32O3 Un 1.0 None None None None Putative assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid None None None 5.16 5.245 4.4 6.15 5.855 4.7 5.48 5.995 5.63 5.99 8.245 5.985 5.51 5.73 6.07 4.595 3.83 8.85 295.2034591_MZ C18H32O3 Un 1.0 None None None None 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid None None None 1.49 1.94 3.45 0.82 3.66 4.625 1.565 4.08 4.28 2.525 1.145 2.145 3.34 4.48 3.09 5.155 295.2094057_MZ C18H32O3 Un 1.0 None None None None 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid None None None 4.21 4.485 4.505 4.69 4.01 4.96 4.195 4.29 4.495 4.085 3.88 4.47 4.05 4.105 4.355 5.25 3.92 4.2 295.2231790_MZ C18H32O3 Un 1.0 None None None None 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid None None None 6.26 5.555 5.65 6.09 4.205 4.61 6.725 6.075 6.46 5.035 6.375 4.785 4.67 6.155 5.615 4.035 5.15 6.03 295.2283996_MZ C18H32O3 Un 1.0 None None None None 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid None None None 5.82 7.12 5.37 3.255 7.44 4.455 3.765 3.435 6.095 2.67 2.33 6.515 7.585 5.03 6.35 296.1023505_MZ C11H15N5O3S Un 1.0 None None None None 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 6.195 6.96 6.225 5.26 7.78 8.17 4.855 5.105 4.05 5.5 5.27 7.98 6.9 4.8 4.42 7.35 7.19 5.13 296.6166374_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 11.85 8.94 5.765 6.23 10.77 7.92 8.42 7.96 297.0476012_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 6.785 4.84 6.135 6.43 3.895 6.72 4.255 6.855 5.72 5.86 6.47 6.06 5.72 6.1 6.595 4.42 5.46 5.685 297.1062837_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 6.895 3.395 5.665 4.65 2.175 5.54 3.51 6.025 3.07 3.395 3.58 4.015 1.43 3.15 6.345 3.2 0.83 4.57 297.1096807_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 4.23 5.455 2.6 6.58 4.51 2.69 3.22 2.91 2.48 5.495 5.75 4.51 3.97 7.425 6.42 297.1137836_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 7.805 6.49 6.505 5.73 5.565 5.88 7.255 7.225 7.24 4.82 7.845 5.575 5.965 6.495 8.83 7.585 6.97 7.55 297.1146351_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 7.555 7.22 6.51 6.76 7.695 7.64 6.44 6.645 6.55 6.98 6.93 6.985 8.085 6.82 6.655 7.375 7.81 7.115 297.1397907_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 6.545 7.84 8.93 7.21 8.065 7.5 7.42 7.16 6.47 6.43 6.845 8.16 7.41 5.82 7.425 7.205 7.35 6.175 297.1434814_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 8.68 9.645 12.105 9.41 8.145 9.04 9.69 9.735 8.025 8.02 8.24 8.925 8.42 7.32 10.6 6.425 7.63 8.275 297.1438115_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 0.45 3.29 0.785 1.77 1.3 297.1528283_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 9.935 7.695 8.975 7.75 8.285 9.12 8.64 9.76 7.6 8.675 8.695 8.825 7.665 8.495 9.575 9.61 7.43 8.615 297.1664835_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 9.345 8.735 10.575 9.1 8.645 8.64 11.28 9.525 9.265 9.025 9.04 8.61 8.105 9.1 9.53 7.98 8.53 9.3 297.1665023_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 6.735 6.715 7.715 6.22 6.82 6.71 8.055 6.75 6.365 6.34 6.38 5.76 5.13 6.49 7.08 5.45 6.03 6.64 297.1665524_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 7.37 6.72 8.035 7.08 6.655 6.96 8.675 7.68 7.135 6.92 7.235 6.88 6.405 7.06 7.94 6.75 6.73 7.41 297.2177246_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 1.43 2.415 6.17 3.42 3.285 5.32 3.835 2.65 3.17 5.7 3.315 2.41 0.99 4.39 3.12 3.19 4.75 2.175 297.2180716_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 4.685 5.265 6.44 4.5 4.95 6.69 4.845 5.065 5.005 7.14 4.82 4.93 5.07 5.94 4.6 6.34 6.99 4.615 297.2188243_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 0.465 1.36 0.68 0.0 0.585 0.14 0.53 1.07 1.28 1.36 0.76 0.185 0.38 0.605 0.64 0.06 0.84 0.36 297.2418785_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 5.27 6.745 3.74 6.13 7.695 3.68 6.055 3.88 6.465 5.105 6.885 4.035 4.97 7.23 4.695 4.28 7.6 6.485 297.2427231_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 2.56 8.695 8.5 8.27 7.59 6.16 10.43 7.785 9.1 6.75 10.185 6.445 5.82 9.255 8.81 3.995 8.67 9.165 297.6157160_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 4.02 3.445 3.82 3.13 3.78 4.99 2.525 3.45 3.215 2.9 2.84 4.03 3.81 3.025 2.995 4.885 3.2 2.945 297.6158414_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 3.94 3.47 3.795 3.74 3.925 5.02 2.725 3.455 2.935 2.65 2.655 4.275 3.725 3.17 2.82 4.41 3.54 2.715 297.6162651_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 3.94 3.3 3.85 3.1 3.415 4.78 2.65 3.265 3.01 3.13 3.03 4.05 3.37 3.115 3.0 4.78 2.76 2.885 297.6164584_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 4.225 3.67 3.85 3.78 3.91 5.31 2.775 3.43 3.345 2.95 2.98 3.835 3.46 3.095 2.875 4.56 2.98 3.065 298.1179742_MZ C8H15NO9S_circa Un 1.0 None None None None Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 6.17 5.855 5.25 6.35 6.69 5.74 5.25 5.205 5.455 5.84 5.325 6.195 6.3 5.835 5.41 4.8 6.08 5.165 298.1739467_MZ C8H15NO9S_circa Un 1.0 None None None None Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 4.74 2.33 6.64 4.31 1.645 5.375 5.23 4.0 3.44 5.195 3.52 3.135 3.875 2.595 2.06 3.77 4.65 299.1157911_MZ C8H15NO9S_circa Un 1.0 None None None None Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 9.26 8.81 9.22 9.17 9.06 9.93 9.22 8.955 9.105 8.71 8.89 9.025 9.0 8.815 8.72 9.28 8.56 8.79 299.1252152_MZ C8H15NO9S_circa Un 1.0 None None None None Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 6.23 7.235 5.885 4.74 8.195 6.04 6.585 5.51 5.11 6.585 5.885 7.125 7.63 5.46 6.0 8.275 7.43 6.18 299.1336843_MZ C8H15NO9S_circa Un 1.0 None None None None Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 8.77 7.67 8.43 8.2 7.68 7.62 8.225 8.105 7.685 7.93 8.005 7.855 7.705 7.63 8.395 7.44 7.41 8.075 299.1508456_MZ C8H15NO9S_circa Un 1.0 None None None None Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 4.215 5.08 4.105 5.49 2.33 6.035 6.205 4.42 4.33 5.905 2.55 2.315 4.385 6.39 2.53 5.995 299.1791649_MZ C8H15NO9S_circa Un 1.0 None None None None Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 6.15 5.665 6.825 5.83 5.575 3.99 8.63 6.98 7.17 6.265 6.78 5.13 5.375 7.035 7.125 4.99 6.05 7.805 299.1815211_MZ C8H15NO9S_circa Un 1.0 None None None None Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 6.425 6.015 6.445 5.83 5.995 5.6 7.805 6.645 6.635 5.58 6.185 6.225 5.825 6.515 6.77 5.765 6.48 6.44 299.2350633_MZ C8H15NO9S_circa Un 1.0 None None None None Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 7.365 6.99 8.83 6.02 7.73 9.59 4.56 7.425 7.555 7.905 7.34 7.61 7.755 7.53 6.395 8.92 8.11 6.395 299.2591962_MZ C8H15NO9S_circa Un 1.0 None None None None Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 2.33 4.44 1.83 2.26 2.41 2.89 2.905 2.45 3.66 5.74 4.03 299.2593656_MZ C8H15NO9S_circa Un 1.0 None None None None Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 6.5 9.135 6.4 8.21 10.055 7.35 8.39 7.35 9.265 7.725 8.625 6.885 8.185 10.21 7.47 6.98 10.49 9.015 300.0874857_MZ C8H15NO9S Un 1.0 None None None None Putative assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 4.225 1.93 4.11 2.14 4.96 5.375 2.03 2.94 4.71 5.18 4.79 2.12 2.44 300.1402047_MZ C8H15NO9S_circa Un 1.0 None None None None Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 7.555 8.73 7.73 8.01 9.07 8.58 7.38 7.315 7.765 7.795 7.73 9.065 9.665 6.98 7.27 8.89 8.81 7.695 300.1434168_MZ C8H15NO9S_circa Un 1.0 None None None None Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 5.475 6.205 3.7 4.87 6.14 5.27 2.63 4.52 3.85 5.02 4.135 7.38 6.72 3.49 3.76 5.655 5.51 3.94 300.1816366_MZ C8H15NO9S_circa Un 1.0 None None None None Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 1.98 0.35 4.19 0.6 6.89 300.1841924_MZ C8H15NO9S_circa Un 1.0 None None None None Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 7.445 7.84 6.685 7.79 7.64 6.95 6.085 6.98 6.75 7.685 7.005 8.035 8.28 7.885 6.765 7.805 8.34 7.3 300.1868223_MZ C8H15NO9S_circa Un 1.0 None None None None Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 0.1 1.27 1.8 4.25 2.635 3.22 1.455 3.42 1.63 1.405 2.75 3.25 1.76 4.65 301.0720764_MZ C11H14N4O5 Un 1.0 None None None None Modified nucleotide found at position 37 in tRNA 3' to the anticodon of eukaryotic tRNA. Shown that sequences are forced to adopt a hairpin conformation if one of the central 6 nt is replaced by the corresponding methylated nucleotide, such as 1-methylguanosine. In Vivo synthesis: Inosine-37 in tRNA is synthesised by a hydrolytic deamination-type reaction, catalysed by distinct tRNA:adenosine deaminases. 1-Methyl-inosine; 1-Methylinosine; N1-Methylinosine None None None 5.38 7.73 5.06 1.99 7.005 6.43 5.43 4.25 3.245 5.835 6.38 3.76 7.29 0.01 301.0782692_MZ C11H14N4O5 Un 1.0 None None None None Modified nucleotide found at position 37 in tRNA 3' to the anticodon of eukaryotic tRNA. Shown that sequences are forced to adopt a hairpin conformation if one of the central 6 nt is replaced by the corresponding methylated nucleotide, such as 1-methylguanosine. In Vivo synthesis: Inosine-37 in tRNA is synthesised by a hydrolytic deamination-type reaction, catalysed by distinct tRNA:adenosine deaminases. 1-Methyl-inosine; 1-Methylinosine; N1-Methylinosine None None None 6.7 4.795 6.725 5.25 4.075 5.49 7.395 7.12 6.55 6.155 6.315 5.1 4.375 6.02 6.495 4.74 4.21 6.485 301.1231779_MZ C11H14N4O5 Un 1.0 None None None None Modified nucleotide found at position 37 in tRNA 3' to the anticodon of eukaryotic tRNA. Shown that sequences are forced to adopt a hairpin conformation if one of the central 6 nt is replaced by the corresponding methylated nucleotide, such as 1-methylguanosine. In Vivo synthesis: Inosine-37 in tRNA is synthesised by a hydrolytic deamination-type reaction, catalysed by distinct tRNA:adenosine deaminases. 1-Methyl-inosine; 1-Methylinosine; N1-Methylinosine None None None 5.96 4.525 6.135 4.82 5.455 6.23 6.985 6.175 6.205 5.62 5.81 5.435 4.63 5.98 5.88 5.28 5.57 6.215 301.1265757_MZ C11H14N4O5 Un 1.0 None None None None Putative assignment. Modified nucleotide found at position 37 in tRNA 3' to the anticodon of eukaryotic tRNA. Shown that sequences are forced to adopt a hairpin conformation if one of the central 6 nt is replaced by the corresponding methylated nucleotide, such as 1-methylguanosine. In Vivo synthesis: Inosine-37 in tRNA is synthesised by a hydrolytic deamination-type reaction, catalysed by distinct tRNA:adenosine deaminases. 1-Methyl-inosine; 1-Methylinosine; N1-Methylinosine None None None 6.29 5.005 6.16 5.6 5.695 6.6 7.15 6.25 6.77 5.52 6.2 5.28 5.235 6.235 5.865 4.74 5.74 6.105 301.1548690_MZ C19H26O3 Un 1.0 None None None None Putative assignment. 2-Hydroxyestradiol-3-methyl ether or 2-Methoxyestradiol or 19-Hydroxyandrost-4-ene-3,17-dione or 7a-Hydroxyandrost-4-ene-3,17-dione or 11b-Hydroxyandrost-4-ene-3,17-dione or 16a-Hydroxyandrost-4-ene-3,17-dione or 4-methoxy-17beta-estradiol 2-Methoxyestradiol None None None 4.99 4.775 4.02 4.19 5.36 3.87 4.365 4.37 4.53 4.72 4.08 4.81 5.605 5.21 4.645 5.77 5.73 4.38 301.1646761_MZ C19H26O3 Un 1.0 None None None None 2-Hydroxyestradiol-3-methyl ether or 2-Methoxyestradiol or 19-Hydroxyandrost-4-ene-3,17-dione or 7a-Hydroxyandrost-4-ene-3,17-dione or 11b-Hydroxyandrost-4-ene-3,17-dione or 16a-Hydroxyandrost-4-ene-3,17-dione or 4-methoxy-17beta-estradiol 2-Methoxyestradiol None None None 5.295 5.01 4.195 4.33 4.75 10.48 6.65 8.095 3.08 5.44 12.285 4.17 10.245 8.98 12.345 8.49 5.935 301.2010158_MZ C19H26O3 Un 1.0 None None None None 2-Hydroxyestradiol-3-methyl ether or 2-Methoxyestradiol or 19-Hydroxyandrost-4-ene-3,17-dione or 7a-Hydroxyandrost-4-ene-3,17-dione or 11b-Hydroxyandrost-4-ene-3,17-dione or 16a-Hydroxyandrost-4-ene-3,17-dione or 4-methoxy-17beta-estradiol 2-Methoxyestradiol None None None 4.805 5.515 2.76 7.07 4.73 2.95 1.645 5.075 6.34 5.205 301.2024211_MZ C20H30O2 Un 1.0 None None None None Eicosapentaenoic acid or Retinyl ester All-trans-Retinyl ester None None None 6.695 7.865 6.35 7.27 4.2 7.5 7.885 6.775 4.6 8.19 4.98 3.645 5.28 8.515 2.22 7.76 301.2120829_MZ C20H30O2 Un 1.0 None None None None Eicosapentaenoic acid or Retinyl ester All-trans-Retinyl ester None None None 5.36 5.935 8.53 5.98 6.23 3.25 8.625 6.825 6.94 5.7 6.225 5.02 4.985 6.56 8.355 5.81 4.98 5.65 302.1713903_MZ C11H16N2O8_circa Un 1.0 None None None None Provisional assignment. N-Acetylaspartylglutamate (NAAG) is a neuropeptide found in millimolar concentrations in brain that is localized to subpopulations of glutamatergic, cholinergic, GABAergic, and noradrenergic neuronal systems. NAAG is released upon depolarization by a Ca(2+)-dependent process and is an agonist at mGluR3 receptors and an antagonist at NMDA receptors. NAAG is catabolized to N-acetylaspartate and glutamate primarily by glutamate carboxypeptidase II, which is expressed on the extracellular surface of astrocytes. The levels of NAAG and the activity of carboxypeptidase II are altered in a regionally specific fashion in several neuropsychiatric disorders. (PMID 9361299). N-Acetylaspartylglutamic acid (NAAG) is a purported precursor of N-Acetylaspartic acid (NAA) and is present at about one-tenth of the concentration of NAA in the brain. NAAG has been reported to activate N-methyl- D-aspartic acid (NMDA) receptors in neurons. Previous immunohistochemical studies in the vertebrate central nervous system (CNS) have suggested that NAAG is exclusively localized to neurons. Recent evidence, however, indicates that NAAG might also be localized to nonneuronal cells within the CNS. Only traces of NAA and NAAG are detectable in other tissues. Some compounds can change levels of NAA and NAAG in the brain. For example, methylphenidante increases the levels of NAA and NAAG in the cerebral cortex; amphetamine also increases NAA concentration in a mature brain by 26%, raising the possibility that other neurochemical systems might be involved in the clinical effects of stimulants. (PMID: 10603234). a-Spaglumic acid; Acetyl-a-L-aspartylglutamic acid; Acetyl-alpha-L-aspartylglutamic acid; alpha-Spaglumic acid; Isospaglumic acid; N-(N-Acetylaspartyl)glutamic acid; N-Acetyl-a-aspartylglutamic acid; N-Acetyl-a-L-aspartyl-L-glutamic acid; N-Acetyl-alpha-aspartylglutamic acid; N-Acetyl-alpha-L-aspartyl-L-glutamic acid; N-Acetyl-L-aspartyl-L-glutamic acid; NAAG None None None 2.06 2.25 2.645 3.22 0.635 2.11 2.18 2.12 2.085 2.615 2.36 2.815 1.985 3.58 3.07 1.79 3.595 302.1966948_MZ C11H16N2O8_circa Un 1.0 None None None None Provisional assignment. N-Acetylaspartylglutamate (NAAG) is a neuropeptide found in millimolar concentrations in brain that is localized to subpopulations of glutamatergic, cholinergic, GABAergic, and noradrenergic neuronal systems. NAAG is released upon depolarization by a Ca(2+)-dependent process and is an agonist at mGluR3 receptors and an antagonist at NMDA receptors. NAAG is catabolized to N-acetylaspartate and glutamate primarily by glutamate carboxypeptidase II, which is expressed on the extracellular surface of astrocytes. The levels of NAAG and the activity of carboxypeptidase II are altered in a regionally specific fashion in several neuropsychiatric disorders. (PMID 9361299). N-Acetylaspartylglutamic acid (NAAG) is a purported precursor of N-Acetylaspartic acid (NAA) and is present at about one-tenth of the concentration of NAA in the brain. NAAG has been reported to activate N-methyl- D-aspartic acid (NMDA) receptors in neurons. Previous immunohistochemical studies in the vertebrate central nervous system (CNS) have suggested that NAAG is exclusively localized to neurons. Recent evidence, however, indicates that NAAG might also be localized to nonneuronal cells within the CNS. Only traces of NAA and NAAG are detectable in other tissues. Some compounds can change levels of NAA and NAAG in the brain. For example, methylphenidante increases the levels of NAA and NAAG in the cerebral cortex; amphetamine also increases NAA concentration in a mature brain by 26%, raising the possibility that other neurochemical systems might be involved in the clinical effects of stimulants. (PMID: 10603234). a-Spaglumic acid; Acetyl-a-L-aspartylglutamic acid; Acetyl-alpha-L-aspartylglutamic acid; alpha-Spaglumic acid; Isospaglumic acid; N-(N-Acetylaspartyl)glutamic acid; N-Acetyl-a-aspartylglutamic acid; N-Acetyl-a-L-aspartyl-L-glutamic acid; N-Acetyl-alpha-aspartylglutamic acid; N-Acetyl-alpha-L-aspartyl-L-glutamic acid; N-Acetyl-L-aspartyl-L-glutamic acid; NAAG None None None 4.3 5.46 4.265 6.41 5.12 4.07 5.685 4.215 5.935 5.755 7.845 5.45 3.935 6.02 5.56 2.92 10.435 302.2038989_MZ C11H16N2O8_circa Un 1.0 None None None None Provisional assignment. N-Acetylaspartylglutamate (NAAG) is a neuropeptide found in millimolar concentrations in brain that is localized to subpopulations of glutamatergic, cholinergic, GABAergic, and noradrenergic neuronal systems. NAAG is released upon depolarization by a Ca(2+)-dependent process and is an agonist at mGluR3 receptors and an antagonist at NMDA receptors. NAAG is catabolized to N-acetylaspartate and glutamate primarily by glutamate carboxypeptidase II, which is expressed on the extracellular surface of astrocytes. The levels of NAAG and the activity of carboxypeptidase II are altered in a regionally specific fashion in several neuropsychiatric disorders. (PMID 9361299). N-Acetylaspartylglutamic acid (NAAG) is a purported precursor of N-Acetylaspartic acid (NAA) and is present at about one-tenth of the concentration of NAA in the brain. NAAG has been reported to activate N-methyl- D-aspartic acid (NMDA) receptors in neurons. Previous immunohistochemical studies in the vertebrate central nervous system (CNS) have suggested that NAAG is exclusively localized to neurons. Recent evidence, however, indicates that NAAG might also be localized to nonneuronal cells within the CNS. Only traces of NAA and NAAG are detectable in other tissues. Some compounds can change levels of NAA and NAAG in the brain. For example, methylphenidante increases the levels of NAA and NAAG in the cerebral cortex; amphetamine also increases NAA concentration in a mature brain by 26%, raising the possibility that other neurochemical systems might be involved in the clinical effects of stimulants. (PMID: 10603234). a-Spaglumic acid; Acetyl-a-L-aspartylglutamic acid; Acetyl-alpha-L-aspartylglutamic acid; alpha-Spaglumic acid; Isospaglumic acid; N-(N-Acetylaspartyl)glutamic acid; N-Acetyl-a-aspartylglutamic acid; N-Acetyl-a-L-aspartyl-L-glutamic acid; N-Acetyl-alpha-aspartylglutamic acid; N-Acetyl-alpha-L-aspartyl-L-glutamic acid; N-Acetyl-L-aspartyl-L-glutamic acid; NAAG None None None 2.69 1.11 2.22 3.7 1.435 5.085 2.685 4.39 2.455 2.92 2.49 1.21 4.15 3.02 2.74 5.5 302.2063271_MZ C11H16N2O8_circa Un 1.0 None None None None Provisional assignment. N-Acetylaspartylglutamate (NAAG) is a neuropeptide found in millimolar concentrations in brain that is localized to subpopulations of glutamatergic, cholinergic, GABAergic, and noradrenergic neuronal systems. NAAG is released upon depolarization by a Ca(2+)-dependent process and is an agonist at mGluR3 receptors and an antagonist at NMDA receptors. NAAG is catabolized to N-acetylaspartate and glutamate primarily by glutamate carboxypeptidase II, which is expressed on the extracellular surface of astrocytes. The levels of NAAG and the activity of carboxypeptidase II are altered in a regionally specific fashion in several neuropsychiatric disorders. (PMID 9361299). N-Acetylaspartylglutamic acid (NAAG) is a purported precursor of N-Acetylaspartic acid (NAA) and is present at about one-tenth of the concentration of NAA in the brain. NAAG has been reported to activate N-methyl- D-aspartic acid (NMDA) receptors in neurons. Previous immunohistochemical studies in the vertebrate central nervous system (CNS) have suggested that NAAG is exclusively localized to neurons. Recent evidence, however, indicates that NAAG might also be localized to nonneuronal cells within the CNS. Only traces of NAA and NAAG are detectable in other tissues. Some compounds can change levels of NAA and NAAG in the brain. For example, methylphenidante increases the levels of NAA and NAAG in the cerebral cortex; amphetamine also increases NAA concentration in a mature brain by 26%, raising the possibility that other neurochemical systems might be involved in the clinical effects of stimulants. (PMID: 10603234). a-Spaglumic acid; Acetyl-a-L-aspartylglutamic acid; Acetyl-alpha-L-aspartylglutamic acid; alpha-Spaglumic acid; Isospaglumic acid; N-(N-Acetylaspartyl)glutamic acid; N-Acetyl-a-aspartylglutamic acid; N-Acetyl-a-L-aspartyl-L-glutamic acid; N-Acetyl-alpha-aspartylglutamic acid; N-Acetyl-alpha-L-aspartyl-L-glutamic acid; N-Acetyl-L-aspartyl-L-glutamic acid; NAAG None None None 1.175 1.73 4.24 1.63 0.88 2.71 2.215 3.125 2.06 4.415 2.015 1.04 0.12 2.62 2.99 2.86 3.53 5.14 302.2314279_MZ C11H16N2O8_circa Un 1.0 None None None None Provisional assignment. N-Acetylaspartylglutamate (NAAG) is a neuropeptide found in millimolar concentrations in brain that is localized to subpopulations of glutamatergic, cholinergic, GABAergic, and noradrenergic neuronal systems. NAAG is released upon depolarization by a Ca(2+)-dependent process and is an agonist at mGluR3 receptors and an antagonist at NMDA receptors. NAAG is catabolized to N-acetylaspartate and glutamate primarily by glutamate carboxypeptidase II, which is expressed on the extracellular surface of astrocytes. The levels of NAAG and the activity of carboxypeptidase II are altered in a regionally specific fashion in several neuropsychiatric disorders. (PMID 9361299). N-Acetylaspartylglutamic acid (NAAG) is a purported precursor of N-Acetylaspartic acid (NAA) and is present at about one-tenth of the concentration of NAA in the brain. NAAG has been reported to activate N-methyl- D-aspartic acid (NMDA) receptors in neurons. Previous immunohistochemical studies in the vertebrate central nervous system (CNS) have suggested that NAAG is exclusively localized to neurons. Recent evidence, however, indicates that NAAG might also be localized to nonneuronal cells within the CNS. Only traces of NAA and NAAG are detectable in other tissues. Some compounds can change levels of NAA and NAAG in the brain. For example, methylphenidante increases the levels of NAA and NAAG in the cerebral cortex; amphetamine also increases NAA concentration in a mature brain by 26%, raising the possibility that other neurochemical systems might be involved in the clinical effects of stimulants. (PMID: 10603234). a-Spaglumic acid; Acetyl-a-L-aspartylglutamic acid; Acetyl-alpha-L-aspartylglutamic acid; alpha-Spaglumic acid; Isospaglumic acid; N-(N-Acetylaspartyl)glutamic acid; N-Acetyl-a-aspartylglutamic acid; N-Acetyl-a-L-aspartyl-L-glutamic acid; N-Acetyl-alpha-aspartylglutamic acid; N-Acetyl-alpha-L-aspartyl-L-glutamic acid; N-Acetyl-L-aspartyl-L-glutamic acid; NAAG None None None 2.59 0.1 0.18 1.85 2.61 1.63 2.59 1.96 1.82 0.55 2.81 0.48 2.055 303.0408703_MZ C11H16N2O8 Un 1.0 None None None None Putative assignment. N-Acetylaspartylglutamate (NAAG) is a neuropeptide found in millimolar concentrations in brain that is localized to subpopulations of glutamatergic, cholinergic, GABAergic, and noradrenergic neuronal systems. NAAG is released upon depolarization by a Ca(2+)-dependent process and is an agonist at mGluR3 receptors and an antagonist at NMDA receptors. NAAG is catabolized to N-acetylaspartate and glutamate primarily by glutamate carboxypeptidase II, which is expressed on the extracellular surface of astrocytes. The levels of NAAG and the activity of carboxypeptidase II are altered in a regionally specific fashion in several neuropsychiatric disorders. (PMID 9361299). N-Acetylaspartylglutamic acid (NAAG) is a purported precursor of N-Acetylaspartic acid (NAA) and is present at about one-tenth of the concentration of NAA in the brain. NAAG has been reported to activate N-methyl- D-aspartic acid (NMDA) receptors in neurons. Previous immunohistochemical studies in the vertebrate central nervous system (CNS) have suggested that NAAG is exclusively localized to neurons. Recent evidence, however, indicates that NAAG might also be localized to nonneuronal cells within the CNS. Only traces of NAA and NAAG are detectable in other tissues. Some compounds can change levels of NAA and NAAG in the brain. For example, methylphenidante increases the levels of NAA and NAAG in the cerebral cortex; amphetamine also increases NAA concentration in a mature brain by 26%, raising the possibility that other neurochemical systems might be involved in the clinical effects of stimulants. (PMID: 10603234). a-Spaglumic acid; Acetyl-a-L-aspartylglutamic acid; Acetyl-alpha-L-aspartylglutamic acid; alpha-Spaglumic acid; Isospaglumic acid; N-(N-Acetylaspartyl)glutamic acid; N-Acetyl-a-aspartylglutamic acid; N-Acetyl-a-L-aspartyl-L-glutamic acid; N-Acetyl-alpha-aspartylglutamic acid; N-Acetyl-alpha-L-aspartyl-L-glutamic acid; N-Acetyl-L-aspartyl-L-glutamic acid; NAAG None None None 6.815 3.135 4.275 3.02 3.48 3.73 0.53 3.455 2.29 3.44 3.305 3.165 3.635 3.015 3.405 2.09 2.15 2.475 303.1130696_MZ C11H16N2O8 Un 1.0 None None None None N-Acetylaspartylglutamate (NAAG) is a neuropeptide found in millimolar concentrations in brain that is localized to subpopulations of glutamatergic, cholinergic, GABAergic, and noradrenergic neuronal systems. NAAG is released upon depolarization by a Ca(2+)-dependent process and is an agonist at mGluR3 receptors and an antagonist at NMDA receptors. NAAG is catabolized to N-acetylaspartate and glutamate primarily by glutamate carboxypeptidase II, which is expressed on the extracellular surface of astrocytes. The levels of NAAG and the activity of carboxypeptidase II are altered in a regionally specific fashion in several neuropsychiatric disorders. (PMID 9361299). N-Acetylaspartylglutamic acid (NAAG) is a purported precursor of N-Acetylaspartic acid (NAA) and is present at about one-tenth of the concentration of NAA in the brain. NAAG has been reported to activate N-methyl- D-aspartic acid (NMDA) receptors in neurons. Previous immunohistochemical studies in the vertebrate central nervous system (CNS) have suggested that NAAG is exclusively localized to neurons. Recent evidence, however, indicates that NAAG might also be localized to nonneuronal cells within the CNS. Only traces of NAA and NAAG are detectable in other tissues. Some compounds can change levels of NAA and NAAG in the brain. For example, methylphenidante increases the levels of NAA and NAAG in the cerebral cortex; amphetamine also increases NAA concentration in a mature brain by 26%, raising the possibility that other neurochemical systems might be involved in the clinical effects of stimulants. (PMID: 10603234). a-Spaglumic acid; Acetyl-a-L-aspartylglutamic acid; Acetyl-alpha-L-aspartylglutamic acid; alpha-Spaglumic acid; Isospaglumic acid; N-(N-Acetylaspartyl)glutamic acid; N-Acetyl-a-aspartylglutamic acid; N-Acetyl-a-L-aspartyl-L-glutamic acid; N-Acetyl-alpha-aspartylglutamic acid; N-Acetyl-alpha-L-aspartyl-L-glutamic acid; N-Acetyl-L-aspartyl-L-glutamic acid; NAAG None None None 7.1 7.395 6.445 6.69 8.945 7.45 5.375 6.16 6.15 7.545 7.25 7.585 8.57 5.66 7.24 7.79 8.49 7.075 303.1263630_MZ C11H16N2O8 Un 1.0 None None None None Putative assignment. N-Acetylaspartylglutamate (NAAG) is a neuropeptide found in millimolar concentrations in brain that is localized to subpopulations of glutamatergic, cholinergic, GABAergic, and noradrenergic neuronal systems. NAAG is released upon depolarization by a Ca(2+)-dependent process and is an agonist at mGluR3 receptors and an antagonist at NMDA receptors. NAAG is catabolized to N-acetylaspartate and glutamate primarily by glutamate carboxypeptidase II, which is expressed on the extracellular surface of astrocytes. The levels of NAAG and the activity of carboxypeptidase II are altered in a regionally specific fashion in several neuropsychiatric disorders. (PMID 9361299). N-Acetylaspartylglutamic acid (NAAG) is a purported precursor of N-Acetylaspartic acid (NAA) and is present at about one-tenth of the concentration of NAA in the brain. NAAG has been reported to activate N-methyl- D-aspartic acid (NMDA) receptors in neurons. Previous immunohistochemical studies in the vertebrate central nervous system (CNS) have suggested that NAAG is exclusively localized to neurons. Recent evidence, however, indicates that NAAG might also be localized to nonneuronal cells within the CNS. Only traces of NAA and NAAG are detectable in other tissues. Some compounds can change levels of NAA and NAAG in the brain. For example, methylphenidante increases the levels of NAA and NAAG in the cerebral cortex; amphetamine also increases NAA concentration in a mature brain by 26%, raising the possibility that other neurochemical systems might be involved in the clinical effects of stimulants. (PMID: 10603234). a-Spaglumic acid; Acetyl-a-L-aspartylglutamic acid; Acetyl-alpha-L-aspartylglutamic acid; alpha-Spaglumic acid; Isospaglumic acid; N-(N-Acetylaspartyl)glutamic acid; N-Acetyl-a-aspartylglutamic acid; N-Acetyl-a-L-aspartyl-L-glutamic acid; N-Acetyl-alpha-aspartylglutamic acid; N-Acetyl-alpha-L-aspartyl-L-glutamic acid; N-Acetyl-L-aspartyl-L-glutamic acid; NAAG None None None 6.24 6.305 7.74 5.99 5.88 5.87 8.49 7.305 6.795 7.43 5.345 4.77 6.145 6.41 9.84 5.59 6.06 8.295 303.1711381_MZ C20H32O2 Un 1.0 None None None None Putative assignment. Arachidonic acid or Cis-8,11,14,17-Eicosatetraenoic acid or Mesterolone (all-Z)-5; 8; 11; 14-Eicosatetraenoate; (all-Z)-5; 8; 11; 14-Eicosatetraenoic acid; 5; 8; 11; 14-All-cis-Eicosatetraenoate; 5; 8; 11; 14-All-cis-Eicosatetraenoic acid; 5; 8; 11; 14-Eicosatetraenoate; 5; 8; 11; 14-Eicosatetraenoic acid; 5-cis; 8-cis; 11-cis; 14-cis-Eicosatetraenoate; 5-cis; 8-cis; 11-cis; 14-cis-Eicosatetraenoic acid; 5Z; 8Z; 11Z; 14Z-Eicosatetraenoate; 5Z; 8Z; 11Z; 14Z-Eicosatetraenoic acid; All-cis-5; 8; 11; 14-Eicosatetraenoate; All-cis-5; 8; 11; 14-Eicosatetraenoic acid; Arachidonic acid; cis-D5; 8; 11; 14-Eicosatetraenoate; cis-D5; 8; 11; 14-Eicosatetraenoic acid; Immunocytophyte None None None 10.77 11.2 10.385 10.99 11.905 11.36 10.61 10.39 10.945 10.9 10.32 11.445 11.355 11.225 10.41 11.855 11.82 10.455 303.1715454_MZ C20H32O2 Un 1.0 None None None None Putative assignment. Arachidonic acid or Cis-8,11,14,17-Eicosatetraenoic acid or Mesterolone (all-Z)-5; 8; 11; 14-Eicosatetraenoate; (all-Z)-5; 8; 11; 14-Eicosatetraenoic acid; 5; 8; 11; 14-All-cis-Eicosatetraenoate; 5; 8; 11; 14-All-cis-Eicosatetraenoic acid; 5; 8; 11; 14-Eicosatetraenoate; 5; 8; 11; 14-Eicosatetraenoic acid; 5-cis; 8-cis; 11-cis; 14-cis-Eicosatetraenoate; 5-cis; 8-cis; 11-cis; 14-cis-Eicosatetraenoic acid; 5Z; 8Z; 11Z; 14Z-Eicosatetraenoate; 5Z; 8Z; 11Z; 14Z-Eicosatetraenoic acid; All-cis-5; 8; 11; 14-Eicosatetraenoate; All-cis-5; 8; 11; 14-Eicosatetraenoic acid; Arachidonic acid; cis-D5; 8; 11; 14-Eicosatetraenoate; cis-D5; 8; 11; 14-Eicosatetraenoic acid; Immunocytophyte None None None 8.515 9.09 7.995 8.93 9.285 9.16 7.66 7.925 8.14 8.395 7.88 9.27 9.135 8.805 7.975 8.87 9.25 7.875 303.2152071_MZ C20H32O2 Un 1.0 None None None None Arachidonic acid or Cis-8,11,14,17-Eicosatetraenoic acid or Mesterolone (all-Z)-5; 8; 11; 14-Eicosatetraenoate; (all-Z)-5; 8; 11; 14-Eicosatetraenoic acid; 5; 8; 11; 14-All-cis-Eicosatetraenoate; 5; 8; 11; 14-All-cis-Eicosatetraenoic acid; 5; 8; 11; 14-Eicosatetraenoate; 5; 8; 11; 14-Eicosatetraenoic acid; 5-cis; 8-cis; 11-cis; 14-cis-Eicosatetraenoate; 5-cis; 8-cis; 11-cis; 14-cis-Eicosatetraenoic acid; 5Z; 8Z; 11Z; 14Z-Eicosatetraenoate; 5Z; 8Z; 11Z; 14Z-Eicosatetraenoic acid; All-cis-5; 8; 11; 14-Eicosatetraenoate; All-cis-5; 8; 11; 14-Eicosatetraenoic acid; Arachidonic acid; cis-D5; 8; 11; 14-Eicosatetraenoate; cis-D5; 8; 11; 14-Eicosatetraenoic acid; Immunocytophyte None None None 2.695 5.05 3.77 0.4 6.475 3.685 3.04 1.745 5.745 1.52 3.615 6.145 6.125 303.2328825_MZ C20H32O2 Un 1.0 None None None None Arachidonic acid or Cis-8,11,14,17-Eicosatetraenoic acid or Mesterolone (all-Z)-5; 8; 11; 14-Eicosatetraenoate; (all-Z)-5; 8; 11; 14-Eicosatetraenoic acid; 5; 8; 11; 14-All-cis-Eicosatetraenoate; 5; 8; 11; 14-All-cis-Eicosatetraenoic acid; 5; 8; 11; 14-Eicosatetraenoate; 5; 8; 11; 14-Eicosatetraenoic acid; 5-cis; 8-cis; 11-cis; 14-cis-Eicosatetraenoate; 5-cis; 8-cis; 11-cis; 14-cis-Eicosatetraenoic acid; 5Z; 8Z; 11Z; 14Z-Eicosatetraenoate; 5Z; 8Z; 11Z; 14Z-Eicosatetraenoic acid; All-cis-5; 8; 11; 14-Eicosatetraenoate; All-cis-5; 8; 11; 14-Eicosatetraenoic acid; Arachidonic acid; cis-D5; 8; 11; 14-Eicosatetraenoate; cis-D5; 8; 11; 14-Eicosatetraenoic acid; Immunocytophyte None None None 0.03 6.4 8.09 6.73 7.6 7.11 4.885 4.205 6.05 4.28 4.84 6.26 4.89 7.335 5.25 7.865 8.49 5.095 304.1469275_MZ C15H10O6_circa Un 1.0 None None None None Provisional assignment. Luteolin or Kaempferol 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-benzopyrone-4-one; 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-chromen-4-one; 5; 7; 3'; 4'-Tetrahydroxyflavone; Digitoflavone; Flacitran; Luteolin; Luteolol None None None 2.77 3.515 3.19 3.76 4.27 2.31 4.33 3.775 3.845 2.455 2.155 3.895 3.715 4.945 1.42 4.25 5.555 304.1756035_MZ C15H10O6_circa Un 1.0 None None None None Provisional assignment. Luteolin or Kaempferol 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-benzopyrone-4-one; 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-chromen-4-one; 5; 7; 3'; 4'-Tetrahydroxyflavone; Digitoflavone; Flacitran; Luteolin; Luteolol None None None 6.325 5.32 5.585 5.85 4.45 3.8 7.835 6.73 6.61 6.255 6.405 3.89 4.915 6.175 6.61 2.825 5.39 6.905 305.0699832_MZ C15H10O6 Un 1.0 None None None None Luteolin or Kaempferol 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-benzopyrone-4-one; 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-chromen-4-one; 5; 7; 3'; 4'-Tetrahydroxyflavone; Digitoflavone; Flacitran; Luteolin; Luteolol None None None 6.385 11.535 5.99 11.72 9.815 11.79 7.525 6.04 10.63 5.0 9.82 2.695 5.445 1.89 5.13 305.0840828_MZ C15H10O6 Un 1.0 None None None None Putative assignment. Luteolin or Kaempferol 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-benzopyrone-4-one; 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-chromen-4-one; 5; 7; 3'; 4'-Tetrahydroxyflavone; Digitoflavone; Flacitran; Luteolin; Luteolol None None None 5.26 3.925 4.205 3.95 4.02 2.805 4.705 2.3 4.625 4.585 4.47 5.135 3.23 5.54 3.69 3.93 305.0930468_MZ C15H10O6 Un 1.0 None None None None Putative assignment. Luteolin or Kaempferol 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-benzopyrone-4-one; 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-chromen-4-one; 5; 7; 3'; 4'-Tetrahydroxyflavone; Digitoflavone; Flacitran; Luteolin; Luteolol None None None 4.995 5.315 5.22 6.35 4.615 3.83 4.01 5.1 3.515 5.76 5.665 4.215 4.865 5.38 5.89 4.01 3.91 5.64 305.1051350_MZ C15H10O6 Un 1.0 None None None None Putative assignment. Luteolin or Kaempferol 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-benzopyrone-4-one; 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-chromen-4-one; 5; 7; 3'; 4'-Tetrahydroxyflavone; Digitoflavone; Flacitran; Luteolin; Luteolol None None None 6.76 7.885 7.305 6.89 7.91 6.75 4.97 6.2 6.07 6.525 6.23 7.14 7.675 5.66 6.25 7.11 6.98 6.3 305.1324908_MZ C19H30O3 Un 1.0 None None None None Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol 5-Androstene-3b; 16b; 17a-triol None None None 5.77 6.72 7.27 6.32 7.285 8.51 4.61 5.665 5.325 6.02 5.52 7.73 6.985 4.4 5.785 6.065 7.38 5.905 305.1487439_MZ C19H30O3 Un 1.0 None None None None Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol 5-Androstene-3b; 16b; 17a-triol None None None 8.2 8.87 8.26 8.86 8.505 7.72 8.99 8.25 8.42 8.465 8.48 8.495 8.335 8.435 8.655 7.52 8.68 8.4 305.1512601_MZ C19H30O3 Un 1.0 None None None None Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol 5-Androstene-3b; 16b; 17a-triol None None None 3.77 3.52 3.935 1.855 3.71 1.94 1.095 2.255 2.745 3.24 3.72 3.67 2.925 3.33 4.38 305.1541458_MZ C19H30O3 Un 1.0 None None None None Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol 5-Androstene-3b; 16b; 17a-triol None None None 4.32 5.27 4.11 5.24 3.45 5.9 4.585 4.69 3.82 5.015 2.83 3.615 5.035 5.705 4.12 4.96 5.52 305.1571374_MZ C19H30O3 Un 1.0 None None None None Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol 5-Androstene-3b; 16b; 17a-triol None None None 7.405 7.295 7.015 7.68 7.375 7.04 7.45 7.195 7.41 6.91 7.385 6.985 7.515 7.065 6.955 7.225 6.99 7.305 305.1626056_MZ C19H30O3 Un 1.0 None None None None Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol 5-Androstene-3b; 16b; 17a-triol None None None 6.045 6.485 5.505 6.13 6.375 6.58 5.225 5.575 5.665 5.8 5.83 6.43 6.16 6.055 5.395 6.58 6.62 5.76 305.1690715_MZ C19H30O3 Un 1.0 None None None None Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol 5-Androstene-3b; 16b; 17a-triol None None None 4.51 4.79 6.1 4.73 4.895 4.455 4.925 4.49 5.06 5.38 4.065 3.19 6.07 4.29 4.08 5.24 5.09 305.1700088_MZ C19H30O3 Un 1.0 None None None None Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol 5-Androstene-3b; 16b; 17a-triol None None None 6.98 7.125 6.585 6.66 7.63 7.33 5.8 6.545 6.6 6.665 6.73 7.42 7.18 7.535 6.895 8.185 7.52 6.66 305.1751084_MZ C19H30O3 Un 1.0 None None None None Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol 5-Androstene-3b; 16b; 17a-triol None None None 5.835 4.72 3.54 3.42 2.95 4.73 1.82 4.965 2.485 4.525 4.945 3.52 4.005 4.31 5.48 6.43 5.2 305.1759332_MZ C19H30O3 Un 1.0 None None None None Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol 5-Androstene-3b; 16b; 17a-triol None None None 10.965 10.135 10.73 10.08 10.145 11.03 10.535 10.965 9.62 9.34 10.5 10.44 9.475 10.07 11.4 11.015 9.74 10.575 305.1764900_MZ C19H30O3 Un 1.0 None None None None Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol 5-Androstene-3b; 16b; 17a-triol None None None 7.385 6.805 6.73 6.72 7.04 7.68 6.505 6.715 6.685 6.715 6.55 7.675 7.36 6.975 6.675 7.76 7.3 6.58 305.1855825_MZ C19H30O3 Un 1.0 None None None None 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol 5-Androstene-3b; 16b; 17a-triol None None None 3.775 3.07 4.645 2.71 1.21 2.655 3.34 4.34 3.24 4.82 305.2469147_MZ C20H34O2 Un 1.0 None None None None 8,11,14-Eicosatrienoic acid or 5,8,11-Eicosatrienoic acid (8Z; 11Z; 14Z)-Icosatrienoate; (8Z; 11Z; 14Z)-Icosatrienoic acid; (Z; Z; Z)-8; 11; 14-Eicosatrienoate; (Z; Z; Z)-8; 11; 14-Eicosatrienoic acid; (Z; Z; Z)-8; 11; 14-Icosatrienoate; (Z; Z; Z)-8; 11; 14-Icosatrienoic acid; (Z; Z; Z)-icosatri-8; 11; 14-enoate; (Z; Z; Z)-icosatri-8; 11; 14-enoic acid; 8; 11; 14-All-cis-Eicosatrienoate; 8; 11; 14-All-cis-Eicosatrienoic acid; 8; 11; 14-Eicosatrienoate; 8; 11; 14-Eicosatrienoic acid; 8; 11; 14-Icosatrienoate; 8; 11; 14-Icosatrienoic acid; 8Z; 11Z; 14Z-Eicosatrienoate; 8Z; 11Z; 14Z-Eicosatrienoic acid; All-cis-8; 11; 14-Eicosatrienoate; All-cis-8; 11; 14-Eicosatrienoic acid; Bishomo-gamma-linolenate; Bishomo-gamma-linolenic acid; cis; cis; cis-8; 11; 14-Eicosatrienoate; cis; cis; cis-8; 11; 14-Eicosatrienoic acid; cis-8; 11; 14-Eicosatrienoate; cis-8; 11; 14-Eicosatrienoic acid; cis-8; cis-11; cis-14-Eicosatrienoate; cis-8; cis-11; cis-14-Eicosatrienoic acid; DGLA; Dihomo-gamma-linolenate; Dihomo-gamma-linolenic acid; Eicosatrienoate; Eicosatrienoic acid; gamma-Homolinolenate; gamma-Homolinolenic acid; Homo-gamma-linolenate; None None None 4.335 6.41 5.28 6.425 3.98 2.62 2.89 2.285 3.135 2.825 3.565 6.615 1.81 7.74 4.81 306.0501898_MZ C10H17N3O6S Un 1.0 None None None None Glutathione is a compound synthesized from cysteine, perhaps the most important member of the body's toxic waste disposal team. Like cysteine, glutathione contains the crucial thiol (-SH) group that makes it an effective antioxidant. There are virtually no living organisms on this planet-animal or plant whose cells don't contain some glutathione. Scientists have speculated that glutathione was essential to the very development of life on earth. glutathione has many roles; in none does it act alone. It is a coenzyme in various enzymatic reactions. The most important of these are redox reactions, in which the thiol grouping on the cysteine portion of cell membranes protects against peroxidation; and conjugation reactions, in which glutathione (especially in the liver) binds with toxic chemicals in order to detoxify them. glutathione is also important in red and white blood cell formation and throughout the immune system. glutathione's clinical uses include the prevention of oxygen toxicity in hyperbaric oxygen therapy, treatment of lead and other heavy metal poisoning, lowering of the toxicity of chemotherapy and radiation in cancer treatments, and reversal of cataracts. (http://www.dcnutrition.com/AminoAcids/) glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate. GSH is known as a substrate in both conjugation reactions and reduction reactions, catalyzed by glutathione S-transferase enzymes in cytosol, microsomes, and mitochondria. However, it is also capable of participating in non-enzymatic conjugation with some chemicals, as in the case of n-acetyl-p-benzoquinone imine (NAPQI), the reactive cytochrome P450-reactive metabolite formed by acetaminophen, that becomes toxic when GSH is depleted by an overdose (of acetaminophen). glutathione in this capacity binds to NAPQI as a suicide substrate and in the process detoxifies it, taking the place of cellular protein thiol groups which would otherwise be covalently modified; when all GSH has been spent, NAPQI begins to react with the cellular proteins, killing the cells in the process. The preferred treatment for an overdose of this painkiller is the administration (usually in atomized form) of N-acetylcysteine, which is used by cells to replace spent GSSG and renew the usable GSH pool. (http://en.wikipedia.org/wiki/glutathione). 5-L-Glutamyl-L-cysteinylglycine; Agifutol S; Bakezyme RX; Copren; Deltathione; gamma-Glutamylcysteinylglycine; gamma-L-Glutamyl-L-cysteinyl-glycine; gamma-L-Glutamyl-L-cysteinylglycine; Glutathion; Glutathione; Glutathione red; Glutathione reduced; Glutathione-SH; Glutatiol; Glutatione; Glutide; Glutinal; GSH; Isethion; L-g-Glutamyl-L-cysteinyl-glycine; L-gamma-Glutamyl-L-cysteinyl-glycine; L-gamma-Glutamyl-L-cysteinylglycine; L-Glutamyl-L-cysteinylglycine; L-Glutathione; L-Glutathione reduce; Ledac; Neuthion; Red. glutathione; Reduced glutathione; Tathion; Tathione; Triptide None None None 0.76 2.22 4.91 2.76 0.0 3.99 0.75 2.21 1.38 3.02 1.245 0.05 4.115 4.33 0.84 5.255 0.0 0.13 306.1012960_MZ C10H17N3O6S Un 1.0 None None None None Glutathione is a compound synthesized from cysteine, perhaps the most important member of the body's toxic waste disposal team. Like cysteine, glutathione contains the crucial thiol (-SH) group that makes it an effective antioxidant. There are virtually no living organisms on this planet-animal or plant whose cells don't contain some glutathione. Scientists have speculated that glutathione was essential to the very development of life on earth. glutathione has many roles; in none does it act alone. It is a coenzyme in various enzymatic reactions. The most important of these are redox reactions, in which the thiol grouping on the cysteine portion of cell membranes protects against peroxidation; and conjugation reactions, in which glutathione (especially in the liver) binds with toxic chemicals in order to detoxify them. glutathione is also important in red and white blood cell formation and throughout the immune system. glutathione's clinical uses include the prevention of oxygen toxicity in hyperbaric oxygen therapy, treatment of lead and other heavy metal poisoning, lowering of the toxicity of chemotherapy and radiation in cancer treatments, and reversal of cataracts. (http://www.dcnutrition.com/AminoAcids/) glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate. GSH is known as a substrate in both conjugation reactions and reduction reactions, catalyzed by glutathione S-transferase enzymes in cytosol, microsomes, and mitochondria. However, it is also capable of participating in non-enzymatic conjugation with some chemicals, as in the case of n-acetyl-p-benzoquinone imine (NAPQI), the reactive cytochrome P450-reactive metabolite formed by acetaminophen, that becomes toxic when GSH is depleted by an overdose (of acetaminophen). glutathione in this capacity binds to NAPQI as a suicide substrate and in the process detoxifies it, taking the place of cellular protein thiol groups which would otherwise be covalently modified; when all GSH has been spent, NAPQI begins to react with the cellular proteins, killing the cells in the process. The preferred treatment for an overdose of this painkiller is the administration (usually in atomized form) of N-acetylcysteine, which is used by cells to replace spent GSSG and renew the usable GSH pool. (http://en.wikipedia.org/wiki/glutathione). 5-L-Glutamyl-L-cysteinylglycine; Agifutol S; Bakezyme RX; Copren; Deltathione; gamma-Glutamylcysteinylglycine; gamma-L-Glutamyl-L-cysteinyl-glycine; gamma-L-Glutamyl-L-cysteinylglycine; Glutathion; Glutathione; Glutathione red; Glutathione reduced; Glutathione-SH; Glutatiol; Glutatione; Glutide; Glutinal; GSH; Isethion; L-g-Glutamyl-L-cysteinyl-glycine; L-gamma-Glutamyl-L-cysteinyl-glycine; L-gamma-Glutamyl-L-cysteinylglycine; L-Glutamyl-L-cysteinylglycine; L-Glutathione; L-Glutathione reduce; Ledac; Neuthion; Red. glutathione; Reduced glutathione; Tathion; Tathione; Triptide None None None 3.32 2.32 6.655 4.47 5.045 3.31 2.585 306.1196650_MZ C10H17N3O6S Un 1.0 None None None None Putative assignment. Glutathione is a compound synthesized from cysteine, perhaps the most important member of the body's toxic waste disposal team. Like cysteine, glutathione contains the crucial thiol (-SH) group that makes it an effective antioxidant. There are virtually no living organisms on this planet-animal or plant whose cells don't contain some glutathione. Scientists have speculated that glutathione was essential to the very development of life on earth. glutathione has many roles; in none does it act alone. It is a coenzyme in various enzymatic reactions. The most important of these are redox reactions, in which the thiol grouping on the cysteine portion of cell membranes protects against peroxidation; and conjugation reactions, in which glutathione (especially in the liver) binds with toxic chemicals in order to detoxify them. glutathione is also important in red and white blood cell formation and throughout the immune system. glutathione's clinical uses include the prevention of oxygen toxicity in hyperbaric oxygen therapy, treatment of lead and other heavy metal poisoning, lowering of the toxicity of chemotherapy and radiation in cancer treatments, and reversal of cataracts. (http://www.dcnutrition.com/AminoAcids/) glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate. GSH is known as a substrate in both conjugation reactions and reduction reactions, catalyzed by glutathione S-transferase enzymes in cytosol, microsomes, and mitochondria. However, it is also capable of participating in non-enzymatic conjugation with some chemicals, as in the case of n-acetyl-p-benzoquinone imine (NAPQI), the reactive cytochrome P450-reactive metabolite formed by acetaminophen, that becomes toxic when GSH is depleted by an overdose (of acetaminophen). glutathione in this capacity binds to NAPQI as a suicide substrate and in the process detoxifies it, taking the place of cellular protein thiol groups which would otherwise be covalently modified; when all GSH has been spent, NAPQI begins to react with the cellular proteins, killing the cells in the process. The preferred treatment for an overdose of this painkiller is the administration (usually in atomized form) of N-acetylcysteine, which is used by cells to replace spent GSSG and renew the usable GSH pool. (http://en.wikipedia.org/wiki/glutathione). 5-L-Glutamyl-L-cysteinylglycine; Agifutol S; Bakezyme RX; Copren; Deltathione; gamma-Glutamylcysteinylglycine; gamma-L-Glutamyl-L-cysteinyl-glycine; gamma-L-Glutamyl-L-cysteinylglycine; Glutathion; Glutathione; Glutathione red; Glutathione reduced; Glutathione-SH; Glutatiol; Glutatione; Glutide; Glutinal; GSH; Isethion; L-g-Glutamyl-L-cysteinyl-glycine; L-gamma-Glutamyl-L-cysteinyl-glycine; L-gamma-Glutamyl-L-cysteinylglycine; L-Glutamyl-L-cysteinylglycine; L-Glutathione; L-Glutathione reduce; Ledac; Neuthion; Red. glutathione; Reduced glutathione; Tathion; Tathione; Triptide None None None 6.335 7.08 3.405 2.86 4.05 6.29 2.98 3.84 5.24 4.44 6.21 307.0147538_MZ C6H14O10P2 Un 1.0 None None None None 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate (S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate None None None 3.045 2.72 1.385 2.51 3.24 4.105 3.625 3.915 4.17 1.96 3.71 3.885 307.0601927_MZ C6H14O10P2 Un 1.0 None None None None Putative assignment. 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate (S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate None None None 6.485 1.46 8.475 2.93 0.02 4.0 3.81 6.025 1.795 2.975 1.175 1.82 0.57 1.99 3.62 0.22 0.54 0.305 307.0648713_MZ C6H14O10P2 Un 1.0 None None None None Putative assignment. 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate (S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate None None None 0.84 0.6 0.71 0.06 0.65 0.72 0.225 0.575 0.84 0.02 0.655 0.4 0.51 0.29 0.74 0.24 1.21 307.0856829_MZ C6H14O10P2 Un 1.0 None None None None Putative assignment. 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate (S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate None None None 1.52 6.6 0.05 6.94 5.04 7.055 2.825 1.84 5.83 0.345 5.09 0.25 1.95 0.4 0.545 307.0861372_MZ C6H14O10P2 Un 1.0 None None None None Putative assignment. 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate (S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate None None None 3.0 2.96 2.15 6.23 2.71 4.515 2.935 3.56 4.185 4.25 5.28 307.0862798_MZ C6H14O10P2 Un 1.0 None None None None Putative assignment. 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate (S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate None None None 5.4 4.63 5.02 5.19 4.665 4.23 8.26 5.87 6.27 5.255 5.75 5.55 4.73 6.38 6.535 4.26 5.33 6.29 307.0868305_MZ C6H14O10P2 Un 1.0 None None None None Putative assignment. 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate (S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate None None None 2.97 7.16 4.625 7.55 7.025 6.8 5.45 4.38 6.665 5.12 2.98 6.055 2.055 5.9 0.45 3.615 307.1008817_MZ C6H14O10P2_circa Un 1.0 None None None None Provisional assignment. 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate (S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate None None None 4.57 3.49 3.425 4.92 6.095 5.14 2.93 4.465 3.185 5.145 4.635 4.75 5.17 4.075 4.58 3.295 5.06 4.625 307.1237120_MZ C6H14O10P2_circa Un 1.0 None None None None Provisional assignment. 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate (S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate None None None 7.365 7.99 8.355 7.97 9.075 8.67 6.76 7.395 7.23 7.98 7.315 8.48 8.505 7.525 7.245 9.17 8.83 7.59 307.1288018_MZ C6H14O10P2_circa Un 1.0 None None None None Provisional assignment. 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate (S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate None None None 5.82 6.225 4.875 6.72 6.335 3.75 4.665 5.93 5.25 6.55 6.95 5.625 6.475 5.255 6.06 2.97 5.83 6.19 307.1591370_MZ C20H36O2_circa Un 1.0 None None None None Provisional assignment. Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n−6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega−6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body. 11; 14-Icosadienoate; 11; 14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid None None None 7.85 7.87 7.72 7.89 7.855 9.49 8.015 7.385 7.615 7.625 7.715 7.535 7.705 7.7 7.87 8.525 7.95 7.635 307.1657840_MZ C20H36O2_circa Un 1.0 None None None None Provisional assignment. Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n−6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega−6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body. 11; 14-Icosadienoate; 11; 14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid None None None 2.125 0.5 1.55 1.35 1.215 0.18 1.57 1.395 1.875 2.54 2.09 0.78 307.1682882_MZ C20H36O2_circa Un 1.0 None None None None Provisional assignment. Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n−6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega−6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body. 11; 14-Icosadienoate; 11; 14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid None None None 4.315 5.865 2.47 2.62 307.1692670_MZ C20H36O2_circa Un 1.0 None None None None Provisional assignment. Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n−6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega−6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body. 11; 14-Icosadienoate; 11; 14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid None None None 8.28 8.29 7.275 8.19 8.17 6.41 8.45 7.79 8.035 8.22 7.895 8.46 7.995 8.235 8.165 7.5 8.39 8.055 307.1856222_MZ C20H36O2 Un 1.0 None None None None Putative assignment. Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n−6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega−6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body. 11; 14-Icosadienoate; 11; 14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid None None None 7.625 7.66 7.72 7.64 7.585 5.86 8.59 8.025 8.05 7.99 7.88 7.165 7.385 8.12 7.865 7.42 8.07 8.085 307.1949266_MZ C20H36O2 Un 1.0 None None None None Putative assignment. Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n−6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega−6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body. 11; 14-Icosadienoate; 11; 14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid None None None 7.89 8.68 7.43 8.47 9.005 8.52 7.79 7.615 8.185 8.055 7.525 8.13 8.51 8.625 7.42 8.76 8.41 7.93 307.2644984_MZ C20H36O2 Un 1.0 None None None None Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n−6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega−6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body. 11; 14-Icosadienoate; 11; 14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid None None None 2.88 3.37 6.375 4.32 5.29 6.49 4.17 307.9868542_MZ C20H36O2_circa Un 1.0 None None None None Provisional assignment. Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n−6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega−6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body. 11; 14-Icosadienoate; 11; 14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid None None None 8.67 7.905 8.92 7.94 4.275 7.36 7.375 8.425 7.2 8.16 7.41 8.99 6.28 7.185 7.765 4.94 6.65 7.305 308.0988324_MZ C20H36O2_circa Un 1.0 None None None None Provisional assignment. Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n−6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega−6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body. 11; 14-Icosadienoate; 11; 14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid None None None 4.995 6.62 4.55 6.57 5.905 5.52 4.66 4.48 3.495 5.12 6.05 5.715 5.11 5.0 6.955 5.15 5.4 6.355 308.1228771_MZ C20H36O2_circa Un 1.0 None None None None Provisional assignment. Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n−6 position; that is, the sixth bond from the end of the fatty acid. The biological effects of the omega−6 fatty acids are largely mediated by their conversion to n-6 eicosanoids that bind to diverse receptors found in every tissue of the body. 11; 14-Icosadienoate; 11; 14-Icosadienoic acid; 11; 14-Eicosadienoate; 11; 14-Eicosadienoic acid None None None 5.965 6.53 6.45 7.13 7.07 5.83 6.445 6.65 5.56 6.38 6.585 6.74 7.37 5.865 6.54 5.85 6.74 7.06 308.1963929_MZ C15H14O6_circa Un 1.0 None None None None Provisional assignment. Epicatechin or Catechin (+)-Catechin; (+)-catechin hydrate; (+)-Cyanidan-3-ol; (+)-Cyanidanol; (+/-)-Catechin; (+/-)-catechin hydrate; (2R; 3S)-(+)-Catechin; (2R; 3S)-Catechin; 3; 3'; 4'; 5; 7-Flavanpentol; Biocatechin; Catechin; Catechinate; Catechinic acid; Catechuate; Catechuic acid; Catergen; Cianidanol; Cianidanolum; Cianidol; Cyanidanol; D-(+)-Catechin; D-Catechin; Trans3; 3; 4; 5; 7 pentahydroxyflavane; YK-85 Light Yellow Powder 85 None None None 5.475 7.2 4.77 7.05 5.05 5.54 5.71 6.005 5.99 5.895 4.1 5.245 6.515 5.12 6.4 4.885 5.71 1.92 308.6450461_MZ C15H14O6_circa Un 1.0 None None None None Provisional assignment. Epicatechin or Catechin (+)-Catechin; (+)-catechin hydrate; (+)-Cyanidan-3-ol; (+)-Cyanidanol; (+/-)-Catechin; (+/-)-catechin hydrate; (2R; 3S)-(+)-Catechin; (2R; 3S)-Catechin; 3; 3'; 4'; 5; 7-Flavanpentol; Biocatechin; Catechin; Catechinate; Catechinic acid; Catechuate; Catechuic acid; Catergen; Cianidanol; Cianidanolum; Cianidol; Cyanidanol; D-(+)-Catechin; D-Catechin; Trans3; 3; 4; 5; 7 pentahydroxyflavane; YK-85 Light Yellow Powder 85 None None None 4.31 4.98 4.76 6.235 6.04 0.5 3.12 3.04 4.795 2.975 5.845 6.205 4.625 2.475 5.73 6.28 3.69 309.0730180_MZ C15H14O6 Un 1.0 None None None None Epicatechin or Catechin (+)-Catechin; (+)-catechin hydrate; (+)-Cyanidan-3-ol; (+)-Cyanidanol; (+/-)-Catechin; (+/-)-catechin hydrate; (2R; 3S)-(+)-Catechin; (2R; 3S)-Catechin; 3; 3'; 4'; 5; 7-Flavanpentol; Biocatechin; Catechin; Catechinate; Catechinic acid; Catechuate; Catechuic acid; Catergen; Cianidanol; Cianidanolum; Cianidol; Cyanidanol; D-(+)-Catechin; D-Catechin; Trans3; 3; 4; 5; 7 pentahydroxyflavane; YK-85 Light Yellow Powder 85 None None None 7.79 5.11 8.78 5.88 4.27 4.97 7.43 7.255 6.695 5.88 6.475 4.89 4.97 5.79 6.865 4.39 3.66 6.6 309.1015322_MZ C20H14N4 Un 1.0 None None None None Pentaporphyrin I is a porphyrin intermediate detected in liver, kidney and erythrocytes (PubMed ID 8803328 ). (+)-isoboldine; 2; 10-Dimethoxy-6a-aporphine-1; 9-diol; 2; 10-Dimethoxy-6alpha-Aporphine-1; 9-diol; 21H; 23H-Porphin; 21H; 23H-Porphine; D-Isoboldine; delta-Isoboldine; Isoboldine; Porphine; Prolmon (TN); Protoporphyrin disodium (jan) None None None 7.11 5.53 6.945 5.83 4.985 9.68 7.875 7.035 6.505 7.42 5.13 5.165 6.78 9.145 4.93 5.45 8.045 309.1015597_MZ C20H14N4 Un 1.0 None None None None Pentaporphyrin I is a porphyrin intermediate detected in liver, kidney and erythrocytes (PubMed ID 8803328 ). (+)-isoboldine; 2; 10-Dimethoxy-6a-aporphine-1; 9-diol; 2; 10-Dimethoxy-6alpha-Aporphine-1; 9-diol; 21H; 23H-Porphin; 21H; 23H-Porphine; D-Isoboldine; delta-Isoboldine; Isoboldine; Porphine; Prolmon (TN); Protoporphyrin disodium (jan) None None None 8.24 7.485 7.89 7.52 7.415 5.44 10.535 8.775 8.76 7.62 8.82 5.4 6.695 9.305 10.415 6.57 7.69 9.585 309.1060727_MZ C20H14N4 Un 1.0 None None None None Pentaporphyrin I is a porphyrin intermediate detected in liver, kidney and erythrocytes (PubMed ID 8803328 ). (+)-isoboldine; 2; 10-Dimethoxy-6a-aporphine-1; 9-diol; 2; 10-Dimethoxy-6alpha-Aporphine-1; 9-diol; 21H; 23H-Porphin; 21H; 23H-Porphine; D-Isoboldine; delta-Isoboldine; Isoboldine; Porphine; Prolmon (TN); Protoporphyrin disodium (jan) None None None 7.875 7.735 7.02 5.67 8.43 8.07 5.605 6.3 5.975 6.345 6.195 8.25 7.91 5.83 6.01 7.815 7.93 5.72 309.1402547_MZ C20H14N4 Un 1.0 None None None None Pentaporphyrin I is a porphyrin intermediate detected in liver, kidney and erythrocytes (PubMed ID 8803328 ). (+)-isoboldine; 2; 10-Dimethoxy-6a-aporphine-1; 9-diol; 2; 10-Dimethoxy-6alpha-Aporphine-1; 9-diol; 21H; 23H-Porphin; 21H; 23H-Porphine; D-Isoboldine; delta-Isoboldine; Isoboldine; Porphine; Prolmon (TN); Protoporphyrin disodium (jan) None None None 3.92 5.18 5.38 2.96 5.535 5.66 2.24 3.645 3.08 4.985 4.77 6.265 6.105 4.17 3.52 4.135 5.27 4.09 309.1522590_MZ C20H14N4 Un 1.0 None None None None Putative assignment. Pentaporphyrin I is a porphyrin intermediate detected in liver, kidney and erythrocytes (PubMed ID 8803328 ). (+)-isoboldine; 2; 10-Dimethoxy-6a-aporphine-1; 9-diol; 2; 10-Dimethoxy-6alpha-Aporphine-1; 9-diol; 21H; 23H-Porphin; 21H; 23H-Porphine; D-Isoboldine; delta-Isoboldine; Isoboldine; Porphine; Prolmon (TN); Protoporphyrin disodium (jan) None None None 8.015 8.16 7.88 8.04 8.705 8.52 8.065 7.485 7.595 7.775 7.5 8.2 8.385 7.785 7.73 7.92 8.33 7.52 309.1639400_MZ C20H14N4 Un 1.0 None None None None Putative assignment. Pentaporphyrin I is a porphyrin intermediate detected in liver, kidney and erythrocytes (PubMed ID 8803328 ). (+)-isoboldine; 2; 10-Dimethoxy-6a-aporphine-1; 9-diol; 2; 10-Dimethoxy-6alpha-Aporphine-1; 9-diol; 21H; 23H-Porphin; 21H; 23H-Porphine; D-Isoboldine; delta-Isoboldine; Isoboldine; Porphine; Prolmon (TN); Protoporphyrin disodium (jan) None None None 6.825 7.2 6.84 7.52 6.25 7.92 6.97 7.115 6.79 6.9 7.075 6.395 6.43 6.815 7.265 6.065 6.4 6.98 309.1684659_MZ C20H14N4 Un 1.0 None None None None Putative assignment. Pentaporphyrin I is a porphyrin intermediate detected in liver, kidney and erythrocytes (PubMed ID 8803328 ). (+)-isoboldine; 2; 10-Dimethoxy-6a-aporphine-1; 9-diol; 2; 10-Dimethoxy-6alpha-Aporphine-1; 9-diol; 21H; 23H-Porphin; 21H; 23H-Porphine; D-Isoboldine; delta-Isoboldine; Isoboldine; Porphine; Prolmon (TN); Protoporphyrin disodium (jan) None None None 9.28 10.525 10.035 11.08 8.27 7.9 9.73 10.29 8.525 8.46 9.145 9.29 6.475 7.57 8.745 5.325 6.86 9.035 309.2066951_MZ C19H30O2 Un 1.0 None None None None Androsterone or Epiandrosterone or Etiocholanolone or Epietiocholanolone or Dihydrotestosterone or Androst-5-ene-3b,17b-diol or 4-Androstenediol or 5b-Dihydrotestosterone (3alpha; 5alpha)-3-hydroxy-Androstan-17-one; (3R; 5S; 8R; 9S; 10S; 13S; 14S)-3-hydroxy-10; 13-dimethyl-1; 2; 3; 4; 5; 6; 7; 8; 9; 11; 12; 14; 15; 16-tetradecahydrocyclopenta[a]phenanthren-17-one; 3-alpha-Hydroxy-17-androsta; 3-alpha-Hydroxy-5-alpha-androstan-17-one; 3-alpha-Hydroxy-5-alpha-androstane-17-one; 3-alpha-Hydroxy-5alpha-Androstan-17-one; 3-alpha-Hydroxyetioallocholan-17-one; 3-Epihydroxyetioallocholan-17-one; 3-Hydroxy-(3-alpha; 5-alpha)-Androstan-17-one; 3-Hydroxyandrostan-17-one; 3a-Hydroxyetioallocholan-17-one; 3alpha-Hydroxy-17-androsta; 3alpha-Hydroxy-5alpha-androstan-17-one; 3alpha-Hydroxyetioallocholan-17-one; 5-alpha-Androstan-3-alpha-ol-17-one; 5-alpha-Androstane-3alpha-ol-17-one; 5-alpha-Androsterone; 5a-Androstan-3a-ol-17-one; 5a-Androstane-3a-ol-17-one; 5a-Androsterone; 5alpha-Androstane-3alpha-ol-17-one; 5alpha-Androsterone; Androkinine; Androstanon-3-alpha-ol-17-one; Androsterone; Androtine; Atromide ICI; cis-Androsterone None None None 2.38 1.74 3.83 1.99 0.53 3.14 4.0 2.6 4.28 309.2154625_MZ C19H30O2 Un 1.0 None None None None Androsterone or Epiandrosterone or Etiocholanolone or Epietiocholanolone or Dihydrotestosterone or Androst-5-ene-3b,17b-diol or 4-Androstenediol or 5b-Dihydrotestosterone (3alpha; 5alpha)-3-hydroxy-Androstan-17-one; (3R; 5S; 8R; 9S; 10S; 13S; 14S)-3-hydroxy-10; 13-dimethyl-1; 2; 3; 4; 5; 6; 7; 8; 9; 11; 12; 14; 15; 16-tetradecahydrocyclopenta[a]phenanthren-17-one; 3-alpha-Hydroxy-17-androsta; 3-alpha-Hydroxy-5-alpha-androstan-17-one; 3-alpha-Hydroxy-5-alpha-androstane-17-one; 3-alpha-Hydroxy-5alpha-Androstan-17-one; 3-alpha-Hydroxyetioallocholan-17-one; 3-Epihydroxyetioallocholan-17-one; 3-Hydroxy-(3-alpha; 5-alpha)-Androstan-17-one; 3-Hydroxyandrostan-17-one; 3a-Hydroxyetioallocholan-17-one; 3alpha-Hydroxy-17-androsta; 3alpha-Hydroxy-5alpha-androstan-17-one; 3alpha-Hydroxyetioallocholan-17-one; 5-alpha-Androstan-3-alpha-ol-17-one; 5-alpha-Androstane-3alpha-ol-17-one; 5-alpha-Androsterone; 5a-Androstan-3a-ol-17-one; 5a-Androstane-3a-ol-17-one; 5a-Androsterone; 5alpha-Androstane-3alpha-ol-17-one; 5alpha-Androsterone; Androkinine; Androstanon-3-alpha-ol-17-one; Androsterone; Androtine; Atromide ICI; cis-Androsterone None None None 6.665 6.26 6.355 6.14 6.65 7.68 6.11 6.67 6.63 6.5 6.685 6.555 6.475 6.5 6.195 7.51 6.22 6.035 309.2798519_MZ C20H38O2 Un 1.0 None None None None Eicosenoic acid is an monounsaturated omega-9 fatty acid found in a variety of plant oils. It is also found in the red cell membrane with increased concentrations in children with regressive autism (16581239). (11Z)-Icos-11-enoate; (11Z)-Icos-11-enoic acid; 11(Z)-Eicosenoate; 11(Z)-Eicosenoic acid; 11-cis-Eicosenoate; 11-cis-Eicosenoic acid; 11-Eicosenoate; 11-Eicosenoic acid; 11Z-Eicosenoate; 11Z-Eicosenoic acid; 20:1(N-9); 20:1n9; cis-11-Eicosenoate; cis-11-Eicosenoic acid; cis-11-Icosenoate; cis-11-Icosenoic acid; cis-Gondoate; cis-Gondoic acid; Eicosenoate; Eicosenoic acid; Gondoate; Gondoic acid None None None 3.05 3.325 3.32 2.46 6.7 7.16 1.99 4.17 2.8 3.77 5.06 2.96 7.0 2.7 310.1490682_MZ C11H17NO6S Un 1.0 None None None None Putative assignment. Hawkinsin is a sulfur amino acid identified as (2-l-cystein-S-yl, 4-dihydroxycyclohex-5-en-1-yl)acetic acid. Patients with hawkinsinuria excrete this metabolite in their urine throughout their life, although symptoms of metabolic acidosis and tyrosinemia improve in the first year of life. Alterations in the structure and activity of 4-hydroxyphenylpyruvic acid dioxygenase are causally related to two different metabolic disorders, tyrosinemia type III and hawkinsinuria. (PMID 11073718). Hawkinsin None None None 8.05 9.36 7.41 9.6 8.68 8.96 8.17 8.54 8.46 8.28 8.65 8.48 8.55 8.735 8.415 7.87 7.98 8.82 311.0962295_MZ C9H16N2O5Se Un 1.0 None None None None Putative assignment. gamma-Glutamyl-Se-methylselenocysteine is an intermediate in selenoamino acid metabolism(KEGG ID C05695). It is generated from Se-methyl-selenocysteine via the enzyme gamma-glutamyltranspeptidase [EC:2.3.2.2]. 0 None None None 8.56 8.955 7.565 8.52 9.055 8.89 7.9 7.49 8.02 7.985 8.315 8.055 8.295 7.38 7.985 7.515 8.36 7.815 311.1168641_MZ C9H16N2O5Se_circa Un 1.0 None None None None Provisional assignment. gamma-Glutamyl-Se-methylselenocysteine is an intermediate in selenoamino acid metabolism(KEGG ID C05695). It is generated from Se-methyl-selenocysteine via the enzyme gamma-glutamyltranspeptidase [EC:2.3.2.2]. 0 None None None 5.59 5.68 2.68 5.28 6.645 5.47 7.5 6.165 7.115 6.28 6.505 4.54 5.095 8.53 7.745 5.955 6.45 7.765 311.1258775_MZ C18H32O4_circa Un 1.0 None None None None Provisional assignment. 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide None None None 7.9 8.165 8.86 8.98 8.135 8.32 7.32 7.885 7.365 7.56 7.79 8.575 7.775 7.12 7.4 7.695 7.69 7.55 311.1551668_MZ C18H32O4 Un 1.0 None None None None Putative assignment. 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide None None None 5.145 5.955 5.955 6.36 6.07 4.5 6.46 5.645 6.02 5.755 5.995 3.18 4.985 5.785 6.285 3.53 5.3 6.28 311.1576223_MZ C18H32O4 Un 1.0 None None None None Putative assignment. 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide None None None 6.43 7.12 8.59 7.02 5.105 6.43 7.76 7.515 6.23 6.33 6.915 6.585 6.705 6.02 7.31 6.04 4.99 7.02 311.1579977_MZ C18H32O4 Un 1.0 None None None None Putative assignment. 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide None None None 5.48 5.605 5.71 5.19 5.06 3.6 6.04 5.28 5.315 4.73 6.87 3.935 5.425 5.01 5.245 3.32 4.32 8.085 311.1688274_MZ C18H32O4 Un 1.0 None None None None Putative assignment. 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide None None None 10.73 6.83 7.585 6.7 7.41 8.79 7.75 10.385 6.495 9.73 8.735 9.815 7.67 8.56 9.745 11.11 6.31 7.965 311.1689927_MZ C18H32O4 Un 1.0 None None None None Putative assignment. 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide None None None 10.225 7.755 8.745 7.66 8.21 9.41 8.575 10.105 7.47 9.03 9.11 9.595 8.06 8.77 9.96 10.235 7.03 9.14 311.1800187_MZ C18H32O4 Un 1.0 None None None None Putative assignment. 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide None None None 9.385 6.535 7.275 7.22 6.415 6.46 7.56 6.71 9.515 9.02 6.585 6.05 7.815 9.34 8.87 8.42 8.32 9.735 311.2171747_MZ C18H32O4 Un 1.0 None None None None 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide None None None 7.165 6.345 7.425 7.03 6.59 6.76 7.825 6.87 7.175 7.095 7.66 6.87 6.19 7.32 7.17 7.255 6.69 7.09 311.2183226_MZ C18H32O4 Un 1.0 None None None None 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide None None None 8.935 8.245 8.785 8.86 7.43 8.16 9.025 8.785 8.56 8.095 8.755 8.62 7.69 7.825 8.345 8.18 7.27 8.405 311.2201424_MZ C18H32O4 Un 1.0 None None None None 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide None None None 0.58 9.07 6.54 8.38 6.105 6.94 8.355 7.41 8.82 6.09 8.69 5.56 6.11 8.665 8.175 5.715 8.59 8.52 311.2205355_MZ C18H32O4 Un 1.0 None None None None 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide None None None 5.175 5.425 6.655 5.82 1.785 2.79 7.68 6.65 5.645 4.065 6.625 4.215 2.18 5.83 8.1 2.68 4.35 7.27 311.2213650_MZ C18H32O4 Un 1.0 None None None None 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide None None None 5.455 5.67 7.06 5.75 4.34 8.26 6.83 5.085 2.48 7.315 2.92 5.75 8.325 3.77 7.45 311.2219885_MZ C18H32O4 Un 1.0 None None None None 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide None None None 1.01 6.495 6.735 4.55 3.5 3.83 9.23 6.745 5.545 5.16 7.875 3.29 1.89 7.96 9.56 2.25 2.35 9.265 312.0945709_MZ C18H32O4_circa Un 1.0 None None None None Provisional assignment. 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide None None None 4.855 6.16 5.68 2.03 5.9 6.61 2.77 4.25 7.14 2.56 2.57 7.74 312.1465829_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 6.385 6.05 6.97 6.55 5.785 5.11 7.8 6.665 6.81 6.695 6.355 4.76 6.395 6.685 7.11 4.04 5.94 6.585 312.1896966_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 6.05 6.23 6.57 7.15 5.83 4.73 6.235 6.31 6.54 6.855 6.88 5.64 5.615 6.875 7.045 3.765 5.62 7.12 312.1924307_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 4.4 7.33 3.01 4.54 313.0175812_MZ C8H15N2O9P Un 1.0 None None None None 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 3.53 3.1 2.85 2.38 6.81 5.06 6.38 4.56 3.835 5.51 6.31 3.53 5.965 313.0932025_MZ C8H15N2O9P Un 1.0 None None None None Putative assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 4.23 4.87 2.15 2.92 4.145 4.125 2.835 4.385 4.555 1.65 0.72 3.655 313.0969779_MZ C8H15N2O9P Un 1.0 None None None None Putative assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 4.72 3.1 3.1 5.01 3.66 4.8 1.975 5.06 3.735 3.64 4.5 4.6 3.625 4.095 5.025 3.665 3.74 4.18 313.1088143_MZ C8H15N2O9P Un 1.0 None None None None Putative assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 6.495 5.41 3.48 5.75 5.285 4.49 5.97 6.285 4.35 4.56 6.605 4.015 4.55 6.275 7.585 5.21 5.63 6.82 313.1102641_MZ C8H15N2O9P Un 1.0 None None None None Putative assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 8.74 9.41 8.965 9.32 9.14 8.86 7.675 8.255 8.235 8.45 8.73 8.315 9.195 7.75 8.015 8.705 8.27 8.215 313.1121338_MZ C8H15N2O9P Un 1.0 None None None None Putative assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 7.28 7.17 5.97 7.07 8.145 7.17 6.38 6.45 5.7 6.65 6.395 7.5 8.565 5.905 6.175 6.98 7.4 6.42 313.1191818_MZ C8H15N2O9P Un 1.0 None None None None Putative assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 8.345 8.18 8.6 8.71 8.03 8.08 8.845 8.19 8.025 7.995 8.005 8.51 8.085 8.42 7.945 7.93 8.53 8.015 313.1514108_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 5.885 7.29 6.455 7.16 7.22 6.74 6.48 6.055 6.375 5.995 6.395 6.735 6.78 6.315 6.275 7.275 6.74 6.455 313.1535127_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 5.235 5.45 6.4 6.02 4.975 6.665 5.44 5.16 5.575 5.31 4.755 4.805 5.23 6.025 3.055 5.2 5.64 313.1579466_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 5.915 6.385 5.65 6.92 6.08 4.29 6.545 5.795 5.835 5.795 6.085 5.28 6.305 5.555 6.15 4.68 5.41 6.115 313.2110804_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 1.57 0.245 1.245 0.45 0.37 2.14 1.76 0.9 2.915 1.945 1.25 0.09 2.8 2.825 2.03 1.57 2.115 313.2118774_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 2.965 3.515 4.33 4.22 3.12 6.38 5.925 4.835 5.235 4.94 4.345 3.54 3.32 5.085 4.88 4.725 6.03 4.515 313.2124505_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 2.305 1.665 4.165 1.27 2.66 5.25 2.26 2.34 1.24 4.655 2.675 2.4 1.16 2.005 3.335 4.505 4.96 0.985 313.2143956_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 8.725 7.895 8.785 7.96 7.575 8.85 8.315 8.44 8.505 8.59 8.045 8.52 8.335 8.635 8.035 9.245 9.01 8.14 313.2150092_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 3.285 1.2 5.045 1.67 2.46 0.05 4.315 3.72 2.52 3.77 3.285 1.35 1.975 3.045 4.225 0.775 3.06 3.13 313.2382404_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 2.95 3.0 3.36 3.0 7.325 5.61 4.23 3.13 5.835 5.41 5.77 3.47 2.85 6.615 313.2383936_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 2.92 1.77 8.46 3.62 8.815 6.7 6.44 4.76 7.125 3.76 4.51 6.265 7.88 7.525 313.2385204_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 5.455 7.36 8.305 8.01 6.06 9.565 9.22 8.0 6.4 9.215 5.66 4.305 8.38 10.65 3.085 6.71 9.61 313.2388257_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 3.21 4.465 6.35 5.02 6.62 5.06 5.01 3.59 6.505 4.045 7.26 6.48 314.0549265_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 6.59 5.07 2.21 4.395 8.66 314.0873950_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 6.9 7.975 10.12 5.12 7.865 10.68 5.87 5.48 5.3 5.815 5.51 10.165 7.565 5.865 5.91 8.205 7.76 6.41 314.1093432_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 8.84 9.275 8.125 7.8 9.885 10.5 7.34 6.85 6.775 7.91 7.21 10.36 8.995 6.84 7.115 8.98 10.2 6.47 314.1958596_MZ C18H36O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 3.94 4.195 4.99 3.38 3.02 5.875 4.96 5.44 4.9 5.39 2.165 2.72 4.955 5.84 2.37 2.77 5.805 314.2033471_MZ C18H36O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 2.345 2.42 5.595 3.49 1.56 5.79 3.935 2.77 3.31 3.735 3.925 3.55 4.0 3.46 4.85 3.45 4.8 314.2060761_MZ C18H36O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 7.28 7.085 9.125 7.67 6.49 5.7 10.785 7.745 8.695 6.95 7.64 7.08 7.14 7.445 7.22 3.755 5.93 8.07 315.1172960_MZ C18H36O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 6.43 6.905 3.96 7.37 4.72 4.18 6.195 6.92 6.505 5.455 7.08 4.74 4.185 5.71 6.065 3.725 5.33 7.115 315.1240298_MZ C18H36O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 9.805 9.665 9.17 9.57 8.95 8.81 9.715 9.88 8.945 8.62 10.125 8.535 8.895 9.525 10.595 8.02 9.08 10.255 315.1300609_MZ C18H36O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 6.275 6.035 5.55 6.25 5.57 4.38 7.055 6.455 6.35 6.125 6.49 5.25 5.665 5.96 6.715 2.56 5.56 6.98 315.1764609_MZ C18H36O4 Un 1.0 None None None None Putative assignment. Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 3.46 4.01 5.16 3.55 4.215 4.8 5.015 5.36 4.075 3.225 4.44 5.075 5.355 4.91 3.76 4.05 4.69 4.78 315.1897884_MZ C18H36O4 Un 1.0 None None None None Putative assignment. Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 5.65 5.78 5.73 6.44 5.81 5.48 5.53 5.945 5.35 5.74 5.525 5.315 5.145 5.455 5.695 5.955 5.23 5.11 315.2277710_MZ C18H36O4 Un 1.0 None None None None Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 5.5 5.135 4.75 4.9 5.965 7.23 4.255 5.96 6.17 6.415 6.145 5.65 6.425 5.94 5.2 7.73 6.25 5.485 315.2318383_MZ C18H36O4 Un 1.0 None None None None Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 0.82 0.39 1.03 1.3 0.065 0.06 0.04 0.53 315.2532882_MZ C18H36O4 Un 1.0 None None None None Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 2.74 5.2 5.85 7.64 5.94 7.455 4.62 9.28 8.1 7.265 7.58 7.935 315.2540884_MZ C18H36O4 Un 1.0 None None None None Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 6.54 8.1 3.93 6.775 6.28 8.71 8.665 9.77 5.645 9.365 6.235 7.91 8.7 315.2541312_MZ C18H36O4 Un 1.0 None None None None Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 6.53 7.005 7.415 7.28 6.38 6.81 8.625 8.43 7.145 6.34 8.185 6.7 5.735 7.715 8.58 6.91 6.75 7.77 315.6373974_MZ C18H36O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 5.12 5.31 5.37 4.505 1.61 4.74 1.72 5.465 4.51 4.85 2.685 4.7 6.04 3.1 316.1002228_MZ C18H36O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 6.97 3.59 5.105 6.2 3.345 5.63 4.245 6.64 1.52 3.885 5.355 5.6 3.445 3.425 6.26 5.665 3.77 5.08 316.1033574_MZ C18H36O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 6.425 7.395 8.785 7.13 6.335 8.6 7.2 5.415 5.66 6.62 6.76 8.075 6.625 5.945 5.495 7.875 6.68 7.025 316.1200955_MZ C18H36O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 9.0 9.285 6.865 9.04 8.775 8.91 8.725 9.265 6.305 9.895 8.7 9.735 9.29 7.19 5.46 9.615 7.43 8.11 316.1212687_MZ C18H36O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 3.255 4.345 4.275 2.84 4.205 2.45 3.78 3.445 4.245 4.365 4.265 5.25 2.71 4.23 4.09 2.18 4.235 316.1217548_MZ C18H36O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 9.055 9.425 9.555 9.81 9.44 9.03 9.54 9.535 7.985 10.165 8.945 10.11 9.295 7.795 7.755 9.75 7.76 8.16 316.1401009_MZ C18H36O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 7.66 7.98 5.88 8.55 7.14 8.87 7.775 7.615 7.575 7.885 7.865 7.135 7.865 7.525 7.795 8.185 7.01 7.72 316.1443202_MZ C18H36O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 8.19 8.925 7.67 8.83 9.625 8.81 7.505 7.575 7.645 8.44 7.83 9.015 9.355 8.595 7.86 8.155 9.64 7.765 316.1835692_MZ C18H10N2O4_circa Un 1.0 None None None None Provisional assignment. Dermal melanin is produced by melanocytes, which are found in the stratum basale of the epidermis. Although human beings generally possess a similar concentration of melanocytes in their skin, the melanocytes in some individuals and races more frequently or less frequently express the melanin-producing genes, thereby conferring a greater or lesser concentration of skin melanin. Some individual animals and humans have no or very little melanin in their bodies, which is a condition known as albinism. Higher eumelanin levels also can be a disadvantage, however, beyond a higher disposition toward vitamin D deficiency. Dark skin is a complicating factor in the laser removal of port-wine stains. Effective in treating fair skin, lasers generally are less successful in removing port-wine stains in Asians and people of African descent. Higher concentrations of melanin in darker-skinned individuals simply diffuse and absorb the laser radiation, inhibiting light absorption by the targeted tissue. Melanin similarly can complicate laser treatment of other dermatological conditions in people with darker skin. Under the microscope melanin is brown, non-refractile and finely granular with individual granules having a diameter of less than 800 nanometers. This differentiates melanin from common blood breakdown pigments which are larger, chunky and refractile and range in color from green to yellow or red-brown. In heavily pigmented lesions, dense aggregates of melanin can obscure histologic detail. A dilute solution of potassium permanganate is an effective melanin bleach. Pigments causing darkness in skin, hair, feathers, etc. They are irregular polymeric structures and are divided into three groups: allomelanins in the plant kingdom and eumelanins and phaeomelanins in the animal kingdom. Because melanin is an aggregate of smaller component molecules, there are a number of different types of melanin with differing proportions and bonding patterns of these component molecules. Both pheomelanin and eumelanin are found in human skin and hair, but eumelanin is the most abundant melanin in humans, as well as the form most likely to be deficient in albinism. Freckles and moles are formed where there is a localized concentration of melanin in the skin. They are highly associated with pale skin. Melanin is a biopolymer and a neuropeptide. In the early 1970s, John McGinness, Peter Corry, and Peter Proctor reported that melanin is a high-conductivity organic semiconductor (Science, vol 183, 853-855 (1974)). Studies revealed that melanin acted as a voltage-controlled solid-state threshold switch. Further, it emitting a flash of light electroluminescence when it switched. 0 None None None 2.585 2.895 3.59 3.79 2.955 4.83 3.22 3.325 3.805 4.14 2.67 4.525 3.95 3.805 3.915 4.735 2.48 5.315 316.6453266_MZ C18H10N2O4_circa Un 1.0 None None None None Provisional assignment. Dermal melanin is produced by melanocytes, which are found in the stratum basale of the epidermis. Although human beings generally possess a similar concentration of melanocytes in their skin, the melanocytes in some individuals and races more frequently or less frequently express the melanin-producing genes, thereby conferring a greater or lesser concentration of skin melanin. Some individual animals and humans have no or very little melanin in their bodies, which is a condition known as albinism. Higher eumelanin levels also can be a disadvantage, however, beyond a higher disposition toward vitamin D deficiency. Dark skin is a complicating factor in the laser removal of port-wine stains. Effective in treating fair skin, lasers generally are less successful in removing port-wine stains in Asians and people of African descent. Higher concentrations of melanin in darker-skinned individuals simply diffuse and absorb the laser radiation, inhibiting light absorption by the targeted tissue. Melanin similarly can complicate laser treatment of other dermatological conditions in people with darker skin. Under the microscope melanin is brown, non-refractile and finely granular with individual granules having a diameter of less than 800 nanometers. This differentiates melanin from common blood breakdown pigments which are larger, chunky and refractile and range in color from green to yellow or red-brown. In heavily pigmented lesions, dense aggregates of melanin can obscure histologic detail. A dilute solution of potassium permanganate is an effective melanin bleach. Pigments causing darkness in skin, hair, feathers, etc. They are irregular polymeric structures and are divided into three groups: allomelanins in the plant kingdom and eumelanins and phaeomelanins in the animal kingdom. Because melanin is an aggregate of smaller component molecules, there are a number of different types of melanin with differing proportions and bonding patterns of these component molecules. Both pheomelanin and eumelanin are found in human skin and hair, but eumelanin is the most abundant melanin in humans, as well as the form most likely to be deficient in albinism. Freckles and moles are formed where there is a localized concentration of melanin in the skin. They are highly associated with pale skin. Melanin is a biopolymer and a neuropeptide. In the early 1970s, John McGinness, Peter Corry, and Peter Proctor reported that melanin is a high-conductivity organic semiconductor (Science, vol 183, 853-855 (1974)). Studies revealed that melanin acted as a voltage-controlled solid-state threshold switch. Further, it emitting a flash of light electroluminescence when it switched. 0 None None None 4.535 6.075 6.43 7.365 6.62 3.96 3.355 5.545 4.33 6.575 7.145 5.725 4.315 7.13 7.06 4.49 317.1215804_MZ C19H26O4 Un 1.0 None None None None Putative assignment. Ubiquinone-2 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-2 has just 2 isoprene units. Normally in humans it has 10. Ubiquinone-2 is an intermediate in the synthesis of Ubiquionone 10. Ubiquionone is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP. 2; 3-Dimethoxy-5-geranyl-6-methyl-1; 4-benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl- p-Benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl-2; 5-Cyclohexadiene-1; 4-dione; 2-[(2E)-3; 7-Dimethyl-2; 6-octadienyl]-5; 6-dimethoxy-3-methyl- p-Benzoqui; Coenzyme Q2; Q 2; Ubiqui 2; Ubiqui Q2 None None None 4.965 5.89 4.995 5.61 6.325 0.62 5.75 5.6 4.825 5.37 6.825 5.99 7.095 5.925 6.685 4.43 6.4 6.94 317.1398267_MZ C19H26O4 Un 1.0 None None None None Putative assignment. Ubiquinone-2 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-2 has just 2 isoprene units. Normally in humans it has 10. Ubiquinone-2 is an intermediate in the synthesis of Ubiquionone 10. Ubiquionone is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP. 2; 3-Dimethoxy-5-geranyl-6-methyl-1; 4-benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl- p-Benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl-2; 5-Cyclohexadiene-1; 4-dione; 2-[(2E)-3; 7-Dimethyl-2; 6-octadienyl]-5; 6-dimethoxy-3-methyl- p-Benzoqui; Coenzyme Q2; Q 2; Ubiqui 2; Ubiqui Q2 None None None 5.71 5.695 3.67 5.25 5.43 4.81 6.11 5.485 4.305 4.815 6.185 3.88 5.005 5.24 5.84 4.055 4.88 5.455 317.1417896_MZ C19H26O4 Un 1.0 None None None None Putative assignment. Ubiquinone-2 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-2 has just 2 isoprene units. Normally in humans it has 10. Ubiquinone-2 is an intermediate in the synthesis of Ubiquionone 10. Ubiquionone is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP. 2; 3-Dimethoxy-5-geranyl-6-methyl-1; 4-benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl- p-Benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl-2; 5-Cyclohexadiene-1; 4-dione; 2-[(2E)-3; 7-Dimethyl-2; 6-octadienyl]-5; 6-dimethoxy-3-methyl- p-Benzoqui; Coenzyme Q2; Q 2; Ubiqui 2; Ubiqui Q2 None None None 6.75 5.56 7.155 6.91 7.06 6.98 7.265 7.66 5.93 7.405 6.56 6.91 7.535 6.03 6.825 4.18 6.4 7.55 317.1436476_MZ C19H26O4 Un 1.0 None None None None Ubiquinone-2 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-2 has just 2 isoprene units. Normally in humans it has 10. Ubiquinone-2 is an intermediate in the synthesis of Ubiquionone 10. Ubiquionone is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP. 2; 3-Dimethoxy-5-geranyl-6-methyl-1; 4-benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl- p-Benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl-2; 5-Cyclohexadiene-1; 4-dione; 2-[(2E)-3; 7-Dimethyl-2; 6-octadienyl]-5; 6-dimethoxy-3-methyl- p-Benzoqui; Coenzyme Q2; Q 2; Ubiqui 2; Ubiqui Q2 None None None 7.285 6.58 6.85 6.33 6.575 7.81 5.94 6.715 6.66 6.655 6.36 7.19 6.855 6.8 6.75 7.64 6.55 6.33 317.1506305_MZ C19H26O4 Un 1.0 None None None None Ubiquinone-2 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-2 has just 2 isoprene units. Normally in humans it has 10. Ubiquinone-2 is an intermediate in the synthesis of Ubiquionone 10. Ubiquionone is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP. 2; 3-Dimethoxy-5-geranyl-6-methyl-1; 4-benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl- p-Benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl-2; 5-Cyclohexadiene-1; 4-dione; 2-[(2E)-3; 7-Dimethyl-2; 6-octadienyl]-5; 6-dimethoxy-3-methyl- p-Benzoqui; Coenzyme Q2; Q 2; Ubiqui 2; Ubiqui Q2 None None None 6.46 7.505 5.18 6.47 6.52 5.38 6.725 5.735 6.115 6.125 6.325 6.345 6.035 7.61 7.17 6.625 7.94 6.3 317.1509551_MZ C19H26O4 Un 1.0 None None None None Ubiquinone-2 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-2 has just 2 isoprene units. Normally in humans it has 10. Ubiquinone-2 is an intermediate in the synthesis of Ubiquionone 10. Ubiquionone is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP. 2; 3-Dimethoxy-5-geranyl-6-methyl-1; 4-benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl- p-Benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl-2; 5-Cyclohexadiene-1; 4-dione; 2-[(2E)-3; 7-Dimethyl-2; 6-octadienyl]-5; 6-dimethoxy-3-methyl- p-Benzoqui; Coenzyme Q2; Q 2; Ubiqui 2; Ubiqui Q2 None None None 7.695 8.235 7.68 7.65 7.98 7.01 8.215 8.44 6.54 6.9 7.475 7.215 7.355 8.225 8.75 7.455 9.06 8.145 317.1572285_MZ C19H26O4 Un 1.0 None None None None Ubiquinone-2 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-2 has just 2 isoprene units. Normally in humans it has 10. Ubiquinone-2 is an intermediate in the synthesis of Ubiquionone 10. Ubiquionone is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP. 2; 3-Dimethoxy-5-geranyl-6-methyl-1; 4-benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl- p-Benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl-2; 5-Cyclohexadiene-1; 4-dione; 2-[(2E)-3; 7-Dimethyl-2; 6-octadienyl]-5; 6-dimethoxy-3-methyl- p-Benzoqui; Coenzyme Q2; Q 2; Ubiqui 2; Ubiqui Q2 None None None 3.37 4.38 3.065 4.85 4.03 6.49 4.855 5.165 3.63 5.13 3.53 3.31 5.035 5.555 4.39 4.9 317.1913864_MZ C19H26O4 Un 1.0 None None None None Ubiquinone-2 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-2 has just 2 isoprene units. Normally in humans it has 10. Ubiquinone-2 is an intermediate in the synthesis of Ubiquionone 10. Ubiquionone is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP. 2; 3-Dimethoxy-5-geranyl-6-methyl-1; 4-benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl- p-Benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl-2; 5-Cyclohexadiene-1; 4-dione; 2-[(2E)-3; 7-Dimethyl-2; 6-octadienyl]-5; 6-dimethoxy-3-methyl- p-Benzoqui; Coenzyme Q2; Q 2; Ubiqui 2; Ubiqui Q2 None None None 5.41 3.57 5.385 3.68 3.09 7.535 6.395 4.9 4.315 5.96 2.17 2.295 5.83 7.07 4.33 5.135 317.1952563_MZ C20H30O3 Un 1.0 None None None None Leukotriene A4 or 5-HEPE or Oxymesterone or 12-HEPE or 14,15-EpETE or 15-HEPE or 15-KETE or 17,18-EpETE or 5-KETE or 12-KETE (+/-)-5-HEPE; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoate; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoic acid; 5-Hepe; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoate; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoic acid; 5-Hydroxyeicosapentaenoate; 5-Hydroxyeicosapentaenoic acid None None None 5.83 5.78 6.42 6.47 4.64 3.78 7.21 6.67 5.495 4.89 6.6 4.425 3.27 5.18 6.78 2.99 5.24 7.275 317.2032128_MZ C20H30O3 Un 1.0 None None None None Leukotriene A4 or 5-HEPE or Oxymesterone or 12-HEPE or 14,15-EpETE or 15-HEPE or 15-KETE or 17,18-EpETE or 5-KETE or 12-KETE (+/-)-5-HEPE; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoate; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoic acid; 5-Hepe; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoate; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoic acid; 5-Hydroxyeicosapentaenoate; 5-Hydroxyeicosapentaenoic acid None None None 7.105 7.235 7.14 7.07 7.0 6.44 7.01 6.92 6.785 6.635 6.71 6.915 7.03 6.97 6.965 7.1 7.27 6.875 317.2055835_MZ C20H30O3 Un 1.0 None None None None Leukotriene A4 or 5-HEPE or Oxymesterone or 12-HEPE or 14,15-EpETE or 15-HEPE or 15-KETE or 17,18-EpETE or 5-KETE or 12-KETE (+/-)-5-HEPE; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoate; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoic acid; 5-Hepe; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoate; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoic acid; 5-Hydroxyeicosapentaenoate; 5-Hydroxyeicosapentaenoic acid None None None 5.52 5.44 4.92 5.28 5.7 7.07 5.81 5.585 4.73 5.775 5.935 6.02 5.86 6.21 6.45 6.015 7.4 5.535 317.2072735_MZ C20H30O3 Un 1.0 None None None None Leukotriene A4 or 5-HEPE or Oxymesterone or 12-HEPE or 14,15-EpETE or 15-HEPE or 15-KETE or 17,18-EpETE or 5-KETE or 12-KETE (+/-)-5-HEPE; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoate; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoic acid; 5-Hepe; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoate; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoic acid; 5-Hydroxyeicosapentaenoate; 5-Hydroxyeicosapentaenoic acid None None None 6.375 5.915 7.085 6.26 4.705 5.07 9.655 6.8 7.365 4.885 6.505 4.845 3.955 6.275 5.785 3.34 4.3 6.995 317.2074539_MZ C20H30O3 Un 1.0 None None None None Leukotriene A4 or 5-HEPE or Oxymesterone or 12-HEPE or 14,15-EpETE or 15-HEPE or 15-KETE or 17,18-EpETE or 5-KETE or 12-KETE (+/-)-5-HEPE; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoate; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoic acid; 5-Hepe; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoate; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoic acid; 5-Hydroxyeicosapentaenoate; 5-Hydroxyeicosapentaenoic acid None None None 2.68 2.125 4.37 2.56 2.705 3.72 3.395 2.82 4.18 4.345 3.75 2.36 4.085 4.665 2.92 4.39 3.175 318.6453519_MZ C20H32O3_circa Un 1.0 None None None None Provisional assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 3.13 3.785 2.565 1.87 2.18 2.94 2.71 319.0131408_MZ C20H32O3_circa Un 1.0 None None None None Provisional assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 8.635 5.7 0.52 0.02 0.83 319.0381002_MZ C20H32O3_circa Un 1.0 None None None None Provisional assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 2.29 2.24 2.205 3.79 3.575 1.37 4.06 3.385 3.2 4.145 1.33 5.32 3.48 3.33 1.995 4.04 4.295 319.0662924_MZ C20H32O3_circa Un 1.0 None None None None Provisional assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 1.61 6.19 2.06 2.98 4.76 3.71 4.84 2.3 3.61 4.17 1.52 7.03 5.245 4.03 319.1225759_MZ C20H32O3_circa Un 1.0 None None None None Provisional assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 4.9 4.52 8.865 4.96 4.195 3.8 9.835 7.23 5.52 6.67 5.465 2.39 4.135 6.31 9.655 4.86 4.4 7.28 319.1250326_MZ C20H32O3_circa Un 1.0 None None None None Provisional assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 3.185 4.495 3.115 3.04 5.035 2.34 5.455 3.125 3.17 4.16 4.16 3.51 4.605 4.92 5.155 1.73 5.98 4.105 319.1303688_MZ C20H32O3 Un 1.0 None None None None Putative assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 4.71 5.825 6.72 5.14 6.53 5.74 4.83 5.14 3.855 5.055 4.815 6.68 6.965 4.475 6.155 6.365 6.07 5.495 319.1350973_MZ C20H32O3 Un 1.0 None None None None Putative assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 4.325 5.455 4.015 5.41 6.065 6.56 4.055 4.675 4.33 4.49 4.85 6.065 4.95 4.825 5.01 5.32 4.59 5.335 319.1458070_MZ C20H32O3 Un 1.0 None None None None Putative assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 4.185 4.555 4.47 4.89 3.45 4.71 4.24 4.375 3.115 4.21 4.43 4.535 4.12 3.995 4.765 3.775 3.49 4.83 319.1517127_MZ C20H32O3 Un 1.0 None None None None Putative assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 8.77 9.105 8.935 9.47 8.265 8.84 8.335 8.99 8.605 8.765 8.9 8.72 8.795 8.555 8.79 7.98 8.01 8.965 319.1632890_MZ C20H32O3 Un 1.0 None None None None Putative assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 8.975 9.73 8.605 9.31 9.405 9.1 8.855 8.555 8.96 8.86 8.485 9.44 9.385 9.455 8.815 9.445 9.97 8.595 319.1640105_MZ C20H32O3 Un 1.0 None None None None Putative assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 5.72 6.945 4.01 6.4 6.745 4.69 5.095 5.445 5.34 5.955 6.305 6.13 6.795 6.975 7.19 6.785 8.28 6.665 319.1915014_MZ C20H32O3 Un 1.0 None None None None Putative assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 2.22 3.04 3.915 3.87 4.25 2.73 319.2190947_MZ C20H32O3 Un 1.0 None None None None 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 5.13 3.55 5.39 4.35 1.165 0.64 7.675 5.31 6.31 5.08 6.11 3.63 2.93 6.21 4.83 3.43 5.78 320.1807034_MZ C15H11ClO6_circa Un 1.0 None None None None Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia. 2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027 None None None 3.59 2.87 2.2 2.35 1.65 2.175 2.925 1.46 2.77 1.52 2.84 4.03 2.25 2.305 3.185 2.96 3.135 321.0686869_MZ C15H11ClO6 Un 1.0 None None None None Putative assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia. 2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027 None None None 4.75 6.15 5.6 6.05 7.185 6.7 5.3 6.23 6.255 6.27 6.635 5.465 7.615 6.495 6.96 4.365 6.71 6.775 321.0820412_MZ C15H11ClO6 Un 1.0 None None None None Putative assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia. 2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027 None None None 6.28 3.395 8.285 3.24 6.525 4.88 4.865 4.785 3.43 2.59 4.04 4.215 2.05 6.285 4.355 5.33 3.315 321.0830408_MZ C15H11ClO6 Un 1.0 None None None None Putative assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia. 2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027 None None None 8.82 8.09 7.825 8.64 7.205 6.57 8.17 8.895 7.845 7.65 8.805 7.465 6.4 8.26 9.915 5.64 5.92 8.84 321.0830759_MZ C15H11ClO6 Un 1.0 None None None None Putative assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia. 2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027 None None None 5.755 6.64 5.95 6.92 5.51 5.03 6.525 6.325 6.01 5.62 7.115 5.165 5.095 6.78 7.53 4.6 6.03 7.375 321.1381637_MZ C15H11ClO6_circa Un 1.0 None None None None Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia. 2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027 None None None 3.16 2.81 2.05 3.37 5.41 2.37 4.24 2.72 3.99 4.81 2.73 321.1458709_MZ C15H11ClO6_circa Un 1.0 None None None None Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia. 2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027 None None None 4.23 7.33 2.2 6.02 5.705 3.44 5.525 5.04 4.75 5.275 5.53 5.74 5.66 6.93 6.085 7.6 6.34 321.1467962_MZ C15H11ClO6_circa Un 1.0 None None None None Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia. 2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027 None None None 5.785 6.85 7.21 6.87 7.77 6.51 6.28 6.745 6.505 6.475 6.74 7.105 7.49 6.075 6.845 6.515 6.92 6.585 321.1710266_MZ C15H11ClO6_circa Un 1.0 None None None None Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia. 2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027 None None None 2.44 3.05 3.1 2.23 2.93 2.16 2.16 4.11 2.26 321.1750619_MZ C15H11ClO6_circa Un 1.0 None None None None Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia. 2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027 None None None 5.305 5.915 5.105 6.39 5.575 6.17 5.735 5.49 5.905 5.46 5.49 6.005 6.07 5.945 5.315 6.05 5.75 321.1778725_MZ C15H11ClO6_circa Un 1.0 None None None None Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia. 2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027 None None None 10.55 10.83 10.55 10.8 10.865 10.64 10.955 10.6 10.75 10.51 10.515 10.615 10.85 10.82 10.675 11.02 11.24 10.575 321.2070091_MZ C15H11ClO6_circa Un 1.0 None None None None Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia. 2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027 None None None 2.87 2.74 1.96 1.87 3.675 321.2141699_MZ C15H11ClO6_circa Un 1.0 None None None None Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia. 2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027 None None None 4.72 5.14 4.53 5.27 3.58 3.88 4.925 5.24 5.44 3.335 3.6 4.33 3.37 4.135 3.785 3.18 4.14 1.93 322.1140240_MZ C9H14N3O8P Un 1.0 None None None None Putative assignment. Cytidine monophosphate or Cytidine 2'-phosphate 5'-CMP; 5-Cytidylate; 5-Cytidylic acid; CMP; Cytidine 5'-monophosphate; Cytidine 5'-monophosphorate; Cytidine 5'-monophosphoric acid; Cytidine 5'-phosphate; Cytidine 5'-phosphorate; Cytidine 5'-phosphoric acid; Cytidine mono(dihydrogen phosphate); Cytidine monophosphate; Cytidylate; Cytidylic acid None None None 6.275 6.11 7.245 5.29 6.7 7.04 5.405 3.65 3.885 5.425 5.635 6.245 5.935 5.02 7.255 6.44 6.57 6.04 322.1337585_MZ C9H14N3O8P Un 1.0 None None None None Putative assignment. Cytidine monophosphate or Cytidine 2'-phosphate 5'-CMP; 5-Cytidylate; 5-Cytidylic acid; CMP; Cytidine 5'-monophosphate; Cytidine 5'-monophosphorate; Cytidine 5'-monophosphoric acid; Cytidine 5'-phosphate; Cytidine 5'-phosphorate; Cytidine 5'-phosphoric acid; Cytidine mono(dihydrogen phosphate); Cytidine monophosphate; Cytidylate; Cytidylic acid None None None 5.595 6.76 6.235 5.55 7.645 6.84 5.065 5.6 4.635 6.475 5.715 7.395 7.34 5.58 5.555 6.4 6.94 6.045 322.1713834_MZ C9H14N3O8P_circa Un 1.0 None None None None Provisional assignment. Cytidine monophosphate or Cytidine 2'-phosphate 5'-CMP; 5-Cytidylate; 5-Cytidylic acid; CMP; Cytidine 5'-monophosphate; Cytidine 5'-monophosphorate; Cytidine 5'-monophosphoric acid; Cytidine 5'-phosphate; Cytidine 5'-phosphorate; Cytidine 5'-phosphoric acid; Cytidine mono(dihydrogen phosphate); Cytidine monophosphate; Cytidylate; Cytidylic acid None None None 4.275 6.07 1.94 5.21 5.58 5.63 2.51 2.875 3.75 4.91 4.42 5.985 5.23 3.97 3.81 3.94 4.95 4.595 322.9724484_MZ C9H13N2O9P Un 1.0 None None None None Putative assignment. Uridine 5'-monophosphate or Pseudouridine 5'-phosphate or Uridine 2'-phosphate 5'-UMP; UMP; Uridine 5'-monophosphate; Uridine 5'-phosphate; Uridine 5'-phosphorate; Uridine 5'-phosphoric acid; Uridine mono(dihydrogen phosphate); Uridine monophosphate; Uridine phosphate; Uridine-5'-monophosphate; Uridylic acid None None None 0.02 2.04 0.17 0.96 2.865 3.66 3.95 5.19 1.79 3.16 4.1 0.39 323.0809218_MZ C13H25O7P Un 1.0 None None None None Putative assignment. DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts. 1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate None None None 9.25 7.35 8.535 7.93 8.64 8.22 11.24 9.875 9.69 8.27 8.645 7.4 7.64 9.79 9.95 8.685 8.89 9.63 323.1185365_MZ C13H25O7P Un 1.0 None None None None DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts. 1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate None None None 4.835 4.22 6.81 5.18 3.515 6.46 5.195 5.515 4.21 4.945 3.725 4.81 4.03 4.58 5.17 2.915 4.11 4.07 323.1230642_MZ C13H25O7P Un 1.0 None None None None DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts. 1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate None None None 7.605 6.045 9.795 9.93 7.275 5.47 9.79 8.765 6.885 10.87 7.175 7.465 8.38 6.76 4.39 3.425 5.0 4.385 323.1244817_MZ C13H25O7P Un 1.0 None None None None DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts. 1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate None None None 7.63 7.745 6.705 7.38 8.11 7.42 7.04 7.11 6.94 7.535 6.88 8.07 7.88 7.475 7.12 7.48 7.72 7.035 323.1330066_MZ C13H25O7P Un 1.0 None None None None DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts. 1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate None None None 6.785 6.57 8.38 8.37 6.795 3.92 7.935 6.635 6.095 8.765 7.025 5.685 7.375 7.21 2.59 5.55 7.08 5.95 323.1513812_MZ C13H25O7P Un 1.0 None None None None DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts. 1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate None None None 8.06 7.32 7.57 7.2 7.445 8.6 7.005 7.49 7.185 6.955 7.03 7.82 7.41 7.055 6.96 8.25 6.76 6.955 323.1527696_MZ C13H25O7P Un 1.0 None None None None DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts. 1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate None None None 4.465 4.97 4.655 4.47 4.84 3.77 4.05 4.29 3.795 4.915 4.485 4.85 4.93 3.93 4.375 4.615 4.87 4.04 323.1573203_MZ C13H25O7P Un 1.0 None None None None DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts. 1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate None None None 7.135 7.925 6.56 7.37 6.755 7.27 7.875 7.475 7.27 7.385 7.35 6.91 7.985 7.78 7.285 5.92 7.81 7.365 323.1601887_MZ C13H25O7P Un 1.0 None None None None Putative assignment. DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts. 1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate None None None 2.24 4.895 1.53 3.98 4.145 2.32 2.295 3.34 3.52 3.23 4.365 4.805 4.485 2.285 6.02 4.215 323.1602745_MZ C13H25O7P Un 1.0 None None None None Putative assignment. DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts. 1-Decanoylglycerone 3-phosphate; Decanoyl DHAP; Decanoyl dihydroxyacetone phosphate; Decanoyl-glycerone 3-phosphate None None None 4.1 5.99 2.6 4.83 5.28 3.1 4.805 4.81 2.71 4.715 4.845 3.65 5.735 6.085 5.42 3.455 7.31 5.88 323.1808528_MZ C19H28O3 Un 1.0 None None None None 3a,16b-Dihydroxyandrostenone or 16-Oxoandrostenediol or 3a,16a-Dihydroxyandrostenone or 16a-Hydroxydehydroisoandrosterone or 3a,16-Dihydroxyandrostenone or 7a-Hydroxytestosterone or 7a-Hydroxydehydroepiandrosterone or 7b-Hydroxydehydroepiandrosterone or 11-Ketoetiocholanolone or 6beta-Hydroxytestosterone or 19-Hydroxytestosterone or 11beta-Hydroxytestosterone or 2beta-Hydroxytestosterone 3a; 16b-Dihydroxyandroste None None None 9.175 5.04 8.77 10.27 8.58 9.48 8.075 9.67 4.5 8.44 8.87 8.9 6.51 4.285 5.525 5.07 6.03 4.255 323.2204786_MZ C19H28O3 Un 1.0 None None None None 3a,16b-Dihydroxyandrostenone or 16-Oxoandrostenediol or 3a,16a-Dihydroxyandrostenone or 16a-Hydroxydehydroisoandrosterone or 3a,16-Dihydroxyandrostenone or 7a-Hydroxytestosterone or 7a-Hydroxydehydroepiandrosterone or 7b-Hydroxydehydroepiandrosterone or 11-Ketoetiocholanolone or 6beta-Hydroxytestosterone or 19-Hydroxytestosterone or 11beta-Hydroxytestosterone or 2beta-Hydroxytestosterone 3a; 16b-Dihydroxyandroste None None None 6.28 6.245 6.54 6.83 6.635 7.02 6.495 5.595 5.15 4.44 5.815 5.615 5.04 5.89 6.16 5.785 6.29 5.62 323.6259376_MZ C19H28O3_circa Un 1.0 None None None None Provisional assignment. 3a,16b-Dihydroxyandrostenone or 16-Oxoandrostenediol or 3a,16a-Dihydroxyandrostenone or 16a-Hydroxydehydroisoandrosterone or 3a,16-Dihydroxyandrostenone or 7a-Hydroxytestosterone or 7a-Hydroxydehydroepiandrosterone or 7b-Hydroxydehydroepiandrosterone or 11-Ketoetiocholanolone or 6beta-Hydroxytestosterone or 19-Hydroxytestosterone or 11beta-Hydroxytestosterone or 2beta-Hydroxytestosterone 3a; 16b-Dihydroxyandroste None None None 5.295 7.24 4.73 6.69 5.02 3.26 2.395 5.75 3.405 6.12 6.645 5.455 2.86 6.27 6.92 4.74 324.0013208_MZ C11H19NO10 Un 1.0 None None None None Putative assignment. N-Glycolylneuraminic acid (Neu5Gc) is a widely expressed sialic acid found in most mammalian cells. Although humans are genetically deficient in producing Neu5Gc, small amounts are present in human cells and biofluids. Humans cannot synthesize Neu5Gc because the human gene CMAH is irreversibly mutated, though it is found in apes. This loss of the CMAH gene was estimated to have occurred two to three million years ago, just before the emergence of the genus Homo. A dietary origin of Neu5Gc was suggested by human volunteer studies. These trace amounts of Neu5Gc were determined to come from the consumption of animals in the human diet (i.e. red meats such as lamb, pork, and beef). Neu5Gc can also be found in dairy products, but to a lesser extent. Neu5Gc is not found in poultry and is found in only trace amounts in fish (Wikipedia). 3; 5-Dideoxy-5-((hydroxyacetyl)amino)-D-glycero-D-galacto-2-Nonulosonate; 3; 5-Dideoxy-5-((hydroxyacetyl)amino)-D-glycero-D-galacto-2-Nonulosonic acid; GcNeu; N-Glycoloyl-neuraminate; N-Glycoloylneuraminate; N-Glycoloylneuraminic acid; N-Glycolyl-5-neuraminate; N-Glycolyl-5-neuraminic acid; N-Glycolylneuraminate; N-Glycolylneuraminic acid; NGNA None None None 7.08 4.86 2.36 3.08 2.02 2.75 3.68 3.46 5.07 3.92 324.0234161_MZ C11H19NO10 Un 1.0 None None None None Putative assignment. N-Glycolylneuraminic acid (Neu5Gc) is a widely expressed sialic acid found in most mammalian cells. Although humans are genetically deficient in producing Neu5Gc, small amounts are present in human cells and biofluids. Humans cannot synthesize Neu5Gc because the human gene CMAH is irreversibly mutated, though it is found in apes. This loss of the CMAH gene was estimated to have occurred two to three million years ago, just before the emergence of the genus Homo. A dietary origin of Neu5Gc was suggested by human volunteer studies. These trace amounts of Neu5Gc were determined to come from the consumption of animals in the human diet (i.e. red meats such as lamb, pork, and beef). Neu5Gc can also be found in dairy products, but to a lesser extent. Neu5Gc is not found in poultry and is found in only trace amounts in fish (Wikipedia). 3; 5-Dideoxy-5-((hydroxyacetyl)amino)-D-glycero-D-galacto-2-Nonulosonate; 3; 5-Dideoxy-5-((hydroxyacetyl)amino)-D-glycero-D-galacto-2-Nonulosonic acid; GcNeu; N-Glycoloyl-neuraminate; N-Glycoloylneuraminate; N-Glycoloylneuraminic acid; N-Glycolyl-5-neuraminate; N-Glycolyl-5-neuraminic acid; N-Glycolylneuraminate; N-Glycolylneuraminic acid; NGNA None None None 4.205 2.45 2.91 2.92 3.575 4.02 1.05 2.55 1.89 3.055 0.61 4.82 3.61 4.165 6.32 3.44 324.2164709_MZ C11H19NO10_circa Un 1.0 None None None None Provisional assignment. N-Glycolylneuraminic acid (Neu5Gc) is a widely expressed sialic acid found in most mammalian cells. Although humans are genetically deficient in producing Neu5Gc, small amounts are present in human cells and biofluids. Humans cannot synthesize Neu5Gc because the human gene CMAH is irreversibly mutated, though it is found in apes. This loss of the CMAH gene was estimated to have occurred two to three million years ago, just before the emergence of the genus Homo. A dietary origin of Neu5Gc was suggested by human volunteer studies. These trace amounts of Neu5Gc were determined to come from the consumption of animals in the human diet (i.e. red meats such as lamb, pork, and beef). Neu5Gc can also be found in dairy products, but to a lesser extent. Neu5Gc is not found in poultry and is found in only trace amounts in fish (Wikipedia). 3; 5-Dideoxy-5-((hydroxyacetyl)amino)-D-glycero-D-galacto-2-Nonulosonate; 3; 5-Dideoxy-5-((hydroxyacetyl)amino)-D-glycero-D-galacto-2-Nonulosonic acid; GcNeu; N-Glycoloyl-neuraminate; N-Glycoloylneuraminate; N-Glycoloylneuraminic acid; N-Glycolyl-5-neuraminate; N-Glycolyl-5-neuraminic acid; N-Glycolylneuraminate; N-Glycolylneuraminic acid; NGNA None None None 5.1 3.28 6.495 2.56 0.81 4.005 5.965 4.12 2.45 2.395 1.46 1.985 5.04 1.31 2.845 325.0070432_MZ C9H11N2O8P Un 1.0 None None None None Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1. 1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate None None None 3.78 4.17 2.68 3.105 2.505 2.63 3.22 2.935 5.145 4.245 4.29 5.25 4.78 325.0419922_MZ C9H11N2O8P Un 1.0 None None None None Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1. 1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate None None None 4.92 3.08 4.74 5.125 4.88 5.24 5.59 5.11 5.93 3.2 4.54 6.335 6.31 5.37 6.26 325.0696043_MZ C9H11N2O8P Un 1.0 None None None None Putative assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1. 1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate None None None 5.66 5.095 1.72 0.56 3.63 4.98 5.28 5.06 2.985 3.515 5.84 0.65 3.9 2.91 5.835 3.18 325.0791489_MZ C9H11N2O8P Un 1.0 None None None None Putative assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1. 1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate None None None 2.85 1.95 0.49 2.45 1.1 1.25 3.53 2.305 3.18 3.18 325.1388015_MZ C9H11N2O8P_circa Un 1.0 None None None None Provisional assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1. 1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate None None None 4.195 5.48 1.01 1.91 2.45 5.505 0.91 2.08 5.895 5.13 1.75 325.1579159_MZ C9H11N2O8P_circa Un 1.0 None None None None Provisional assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1. 1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate None None None 8.11 8.725 8.115 8.54 8.81 8.79 7.875 7.615 7.92 7.96 7.755 8.74 8.555 8.38 7.77 8.32 8.66 7.71 325.1591099_MZ C9H11N2O8P_circa Un 1.0 None None None None Provisional assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1. 1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate None None None 6.795 6.46 6.32 6.26 6.41 10.0 7.14 7.35 6.35 6.915 9.82 6.095 9.58 7.895 9.345 4.855 7.52 6.77 325.1845450_MZ C9H11N2O8P_circa Un 1.0 None None None None Provisional assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1. 1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate None None None 10.495 8.93 9.805 8.94 9.265 10.12 9.675 10.375 8.555 9.02 9.77 9.88 8.79 9.255 10.46 10.595 8.72 9.755 325.1954657_MZ C9H11N2O8P_circa Un 1.0 None None None None Provisional assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1. 1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate None None None 8.985 8.675 8.555 8.68 7.765 8.63 8.78 8.655 8.44 8.05 8.615 8.485 7.66 8.245 8.475 8.86 8.04 8.455 325.2148019_MZ C9H11N2O8P_circa Un 1.0 None None None None Provisional assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1. 1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate None None None 9.255 8.715 8.93 8.73 9.29 9.93 8.715 9.22 9.3 8.88 9.04 9.005 9.255 8.84 8.595 9.965 9.47 8.71 325.2196261_MZ C9H11N2O8P_circa Un 1.0 None None None None Provisional assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1. 1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate None None None 2.455 0.925 2.665 2.42 2.575 4.34 3.705 3.21 4.28 3.66 3.105 2.11 2.79 2.155 3.635 4.25 4.72 3.605 326.0391646_MZ C19H21N3O_circa Un 1.0 None None None None Provisional assignment. Zolpidem (sold under the brand names Ambien, Ambien CR, Stilnox, and Sublinox) is a prescription medication used for the treatment of insomnia, as well as some brain disorders. It is a short-acting nonbenzodiazepine hypnotic of the imidazopyridine class that potentiates gamma-aminobutyric acid (GABA), an inhibitory neurotransmitter, by binding to GABAA receptors at the same location as benzodiazepines. It works quickly (usually within 15 minutes) and has a short half-life (two to three hours). Zolpidem has not adequately demonstrated effectiveness in maintaining sleep (unless delivered in a controlled-release form); however, it is effective in initiating sleep. Some users take zolpidem recreationally for these side effects. However, it may be less common than benzodiazepine abuse. Zolpidem can become addictive if taken for extended periods of time, due to dependence on its ability to put one to sleep or to the euphoria it can sometimes produce. Ambien; Hypnogen; Myslee; Stilnoct; Stilnox; Zolpidem Ambien; Zolpidem tartrate None None None 6.805 6.07 6.08 5.8 7.38 7.96 2.11 5.355 4.065 6.115 3.935 7.78 7.045 6.33 3.15 9.14 6.4 3.715 326.1717866_MZ C19H21N3O Un 1.0 None None None None Zolpidem (sold under the brand names Ambien, Ambien CR, Stilnox, and Sublinox) is a prescription medication used for the treatment of insomnia, as well as some brain disorders. It is a short-acting nonbenzodiazepine hypnotic of the imidazopyridine class that potentiates gamma-aminobutyric acid (GABA), an inhibitory neurotransmitter, by binding to GABAA receptors at the same location as benzodiazepines. It works quickly (usually within 15 minutes) and has a short half-life (two to three hours). Zolpidem has not adequately demonstrated effectiveness in maintaining sleep (unless delivered in a controlled-release form); however, it is effective in initiating sleep. Some users take zolpidem recreationally for these side effects. However, it may be less common than benzodiazepine abuse. Zolpidem can become addictive if taken for extended periods of time, due to dependence on its ability to put one to sleep or to the euphoria it can sometimes produce. Ambien; Hypnogen; Myslee; Stilnoct; Stilnox; Zolpidem Ambien; Zolpidem tartrate None None None 9.67 8.715 9.71 7.3 9.24 9.29 12.92 9.58 11.3 8.185 9.69 9.16 8.905 9.89 9.2 8.35 6.77 10.49 327.0042123_MZ C22H32O2_circa Un 1.0 None None None None Provisional assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 3.0 2.05 3.26 3.85 2.385 4.37 3.85 4.58 3.6 4.41 327.0536302_MZ C22H32O2_circa Un 1.0 None None None None Provisional assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 5.255 0.385 7.765 0.91 4.045 7.11 5.555 3.165 2.245 2.605 1.165 6.685 2.0 2.915 1.57 6.26 1.15 1.02 327.0630677_MZ C22H32O2_circa Un 1.0 None None None None Provisional assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 6.565 5.265 4.78 327.0828748_MZ C22H32O2_circa Un 1.0 None None None None Provisional assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 5.87 5.38 4.69 3.82 5.155 1.89 6.62 5.06 327.0865492_MZ C22H32O2_circa Un 1.0 None None None None Provisional assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 9.26 10.02 6.675 9.29 9.89 8.93 8.695 8.32 8.62 8.21 10.01 8.35 8.48 7.87 9.295 7.88 9.53 9.16 327.1128334_MZ C22H32O2_circa Un 1.0 None None None None Provisional assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 4.62 5.725 5.675 5.88 6.655 4.94 6.1 5.69 6.005 5.82 5.425 4.89 6.025 5.915 5.635 6.435 6.2 5.625 327.1563436_MZ C22H32O2 Un 1.0 None None None None Putative assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 5.915 2.23 4.15 6.46 3.835 6.55 4.96 5.2 3.81 6.675 2.18 7.01 327.1721032_MZ C22H32O2 Un 1.0 None None None None Putative assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 8.975 9.29 8.97 9.09 10.07 9.79 9.395 8.715 9.215 8.985 8.765 9.46 9.25 9.065 8.69 9.89 9.88 8.78 327.1725759_MZ C22H32O2 Un 1.0 None None None None Putative assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 8.345 9.275 8.075 9.09 9.465 9.05 8.57 8.185 8.535 8.58 8.245 8.88 9.145 9.125 8.305 9.055 9.07 8.635 327.2161699_MZ C22H32O2 Un 1.0 None None None None Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 6.935 6.895 6.01 6.7 7.305 8.08 7.45 6.905 7.065 6.665 6.635 6.615 7.31 6.6 6.55 7.805 7.15 6.725 327.2172286_MZ C22H32O2 Un 1.0 None None None None Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 6.815 6.63 7.675 6.69 4.46 4.91 9.15 7.72 6.765 5.825 8.08 4.645 3.215 6.53 9.02 4.25 5.51 8.315 327.2173422_MZ C22H32O2 Un 1.0 None None None None Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 6.405 5.34 7.335 5.49 3.39 8.145 7.11 5.705 5.195 6.99 4.29 1.48 5.45 8.475 2.92 4.94 7.645 327.2261479_MZ C22H32O2 Un 1.0 None None None None Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 6.5 7.01 5.57 6.26 7.645 8.34 5.46 7.195 6.99 6.8 7.21 6.015 7.675 7.1 6.245 8.18 7.56 6.65 327.2307909_MZ C22H32O2 Un 1.0 None None None None Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 10.805 10.635 9.975 10.34 11.425 12.25 10.12 10.875 10.99 10.705 10.975 10.755 11.205 10.725 10.23 12.165 10.88 10.545 327.2327650_MZ C22H32O2 Un 1.0 None None None None Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 1.76 4.245 6.2 4.93 6.49 5.47 3.805 4.42 3.21 3.15 5.395 3.49 5.91 2.05 6.92 7.48 3.61 327.2900999_MZ C22H32O2 Un 1.0 None None None None Putative assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 3.64 4.09 4.0 2.59 6.72 2.69 3.585 2.785 4.36 3.96 5.095 2.9 4.14 7.19 4.34 327.6207150_MZ C22H32O2_circa Un 1.0 None None None None Provisional assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 5.65 4.37 1.54 2.145 6.42 3.77 2.05 3.8 3.98 328.1272974_MZ C10H12N5O6P Un 1.0 None None None None Putative assignment. Cyclic AMP or Adenosine 2',3'-cyclic phosphate 3'5'-Cyclic AMP; 6-(6-Amino-9H-purin-9-yl)tetrahydro-4H-furo[3; 2-D][1; 3; 2]dioxaphosphinine-2; 7-diol 2-oxide; Acrasin; Adenosine 3'; 5'-cyclic monophosphate; Adenosine 3'; 5'-cyclic phosphate; Adenosine 3'; 5'-cyclophosphate; Adenosine 3'; 5'-monophosphate; Adenosine 3; 5'-cyclic monophosphorate; Adenosine 3; 5'-cyclic monophosphoric acid; Adenosine cyclic monophosphate; Adenosine cyclic-monophosphate; Adenosine-cyclic-phosphate; Adenosine-cyclic-phosphoric-acid; cAMP; Cyclic 3'; 5'-adenylate; Cyclic 3'; 5'-adenylic acid; Cyclic 3'; 5'-AMP; Cyclic adenosine 3'; 5'-phosphate; Cyclic AMP None None None 9.06 9.185 8.94 9.09 9.89 9.4 9.04 8.675 8.65 9.13 8.57 9.525 9.6 9.2 8.75 9.11 9.98 8.515 328.1516086_MZ C17H31NO5 Un 1.0 None None None None Putative assignment. 6-Keto-decanoylcarnitine 0 None None None 5.52 3.92 3.81 5.84 4.025 5.29 328.1809322_MZ C17H31NO5 Un 1.0 None None None None 6-Keto-decanoylcarnitine 0 None None None 5.815 5.355 6.57 6.48 4.79 5.44 6.28 5.4 6.03 5.185 6.555 5.805 5.41 4.465 5.63 4.105 4.72 5.3 328.1843270_MZ C17H31NO5 Un 1.0 None None None None 6-Keto-decanoylcarnitine 0 None None None 6.755 5.525 6.91 6.46 5.66 5.04 6.93 6.93 6.125 5.7 6.165 5.365 6.1 5.995 5.395 4.245 5.35 6.265 328.2173875_MZ C17H31NO5 Un 1.0 None None None None 6-Keto-decanoylcarnitine 0 None None None 0.64 1.235 2.69 0.06 3.6 4.345 3.315 4.265 2.165 2.315 2.85 0.835 3.41 3.715 0.28 0.53 5.245 328.2196886_MZ C17H31NO5 Un 1.0 None None None None 6-Keto-decanoylcarnitine 0 None None None 4.45 3.705 5.895 1.83 3.55 6.685 5.275 5.775 4.78 5.47 3.71 4.095 5.49 5.78 4.665 2.52 7.01 328.6245760_MZ C5H12O11P2_circa Un 1.0 None None None None Provisional assignment. Ribose 1,5-bisphosphate (Rib-1,5-P2), a newly discovered activator of phosphofructokinase. It forms rapidly during the initiation of glycolytic flux and disappears within 20 s/ Ribose 1,5-bisphosphate is a potent regulator of the fructose 6-phosphate/fructose 1,6-bisphosphate cycle in the liver. Ribose 1,5-bisphosphate is a substrate for Ribose 1,5-bisphosphate phosphokinase (EC 2.7.4.23), an enzyme that catalyzes the chemical reaction. ATP + ribose 1,5-bisphosphate <-> ADP + 5-phospho-alpha-D-ribose 1-diphosphate. D-Ribose 1; 5-diphosphate; Rib-1; 5-P2 None None None 4.58 5.955 5.76 7.305 5.04 2.975 2.695 5.635 2.495 6.615 7.115 4.83 3.695 5.55 7.14 3.395 329.0093029_MZ C10H11N4O7P Un 1.0 None None None None Inosine-2′,3′-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. 2',3' cyclic IMP is a substrate for 2',3'-cyclic-nucleotide 3'-phosphodiesterase (EC 3.1.4.37). This enzyme (also called CNP) catalyzes the chemical reaction: nucleoside 2',3'-cyclic phosphate + H2O <-> nucleoside 2'-phosphate. CNP is a myelin-associated enzyme that makes up 4% of total CNS myelin protein, and is thought to undergo significant age-associated changes. The absence of CNP causes axonal swelling and neuronal degeneration. The biological role of cyclic 2',3' monophosphates is not clear, although it is thought to have something to do with neuronal stasis or development. 2'; 3' Cyclic IMP; Inosine cyclic 2'; 3'-(hydrogen phosphate); Inosine cyclic 2'; 3'-monophosphate; Inosine cyclic 2; 3 monophosphate; Inosine cyclic-2'; 3'-monophosphate None None None 1.07 4.115 0.215 3.97 0.86 0.18 0.255 0.02 2.595 0.03 0.06 1.88 329.0315912_MZ C10H11N4O7P Un 1.0 None None None None Inosine-2′,3′-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. 2',3' cyclic IMP is a substrate for 2',3'-cyclic-nucleotide 3'-phosphodiesterase (EC 3.1.4.37). This enzyme (also called CNP) catalyzes the chemical reaction: nucleoside 2',3'-cyclic phosphate + H2O <-> nucleoside 2'-phosphate. CNP is a myelin-associated enzyme that makes up 4% of total CNS myelin protein, and is thought to undergo significant age-associated changes. The absence of CNP causes axonal swelling and neuronal degeneration. The biological role of cyclic 2',3' monophosphates is not clear, although it is thought to have something to do with neuronal stasis or development. 2'; 3' Cyclic IMP; Inosine cyclic 2'; 3'-(hydrogen phosphate); Inosine cyclic 2'; 3'-monophosphate; Inosine cyclic 2; 3 monophosphate; Inosine cyclic-2'; 3'-monophosphate None None None 5.54 2.11 7.545 1.08 1.745 8.04 5.77 3.825 1.605 1.54 0.64 6.64 1.42 2.53 7.375 0.19 1.295 329.0673482_MZ C10H11N4O7P Un 1.0 None None None None Putative assignment. Inosine-2′,3′-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. 2',3' cyclic IMP is a substrate for 2',3'-cyclic-nucleotide 3'-phosphodiesterase (EC 3.1.4.37). This enzyme (also called CNP) catalyzes the chemical reaction: nucleoside 2',3'-cyclic phosphate + H2O <-> nucleoside 2'-phosphate. CNP is a myelin-associated enzyme that makes up 4% of total CNS myelin protein, and is thought to undergo significant age-associated changes. The absence of CNP causes axonal swelling and neuronal degeneration. The biological role of cyclic 2',3' monophosphates is not clear, although it is thought to have something to do with neuronal stasis or development. 2'; 3' Cyclic IMP; Inosine cyclic 2'; 3'-(hydrogen phosphate); Inosine cyclic 2'; 3'-monophosphate; Inosine cyclic 2; 3 monophosphate; Inosine cyclic-2'; 3'-monophosphate None None None 5.105 5.07 2.42 4.32 5.81 3.16 2.02 2.445 3.24 5.71 0.62 2.99 0.15 6.015 2.99 2.625 329.1029047_MZ C16H26O7 Un 1.0 None None None None Putative assignment. Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia). Picrocrocin None None None 6.545 7.195 6.01 7.76 6.695 5.99 6.885 6.77 6.25 6.13 7.46 7.25 6.305 7.84 7.01 5.805 8.82 7.395 329.1030722_MZ C16H26O7 Un 1.0 None None None None Putative assignment. Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia). Picrocrocin None None None 5.87 7.19 5.46 7.3 5.77 5.43 6.91 7.565 6.895 6.09 7.165 4.435 5.465 6.98 8.13 5.33 6.44 7.38 329.1031009_MZ C16H26O7 Un 1.0 None None None None Putative assignment. Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia). Picrocrocin None None None 10.0 10.82 9.965 9.81 10.835 9.5 10.545 9.795 9.43 9.19 10.94 8.64 10.05 8.795 11.14 9.545 9.67 10.615 329.1031038_MZ C16H26O7 Un 1.0 None None None None Putative assignment. Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia). Picrocrocin None None None 10.67 11.58 10.195 8.64 9.575 9.55 11.855 10.57 8.755 10.21 7.41 10.69 10.19 9.9 7.375 329.1032409_MZ C16H26O7 Un 1.0 None None None None Putative assignment. Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia). Picrocrocin None None None 8.85 10.395 7.99 10.0 9.7 8.79 9.37 9.465 9.115 8.65 10.57 8.385 9.27 8.665 9.925 8.565 9.1 10.085 329.1036773_MZ C16H26O7 Un 1.0 None None None None Putative assignment. Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia). Picrocrocin None None None 6.01 5.925 3.85 6.64 6.77 5.85 6.345 6.305 5.18 5.495 6.71 4.44 2.655 7.42 7.155 3.775 7.06 7.985 329.1467070_MZ C16H26O7 Un 1.0 None None None None Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia). Picrocrocin None None None 7.805 8.645 7.965 8.97 8.535 7.89 8.33 8.05 8.21 8.11 8.145 8.12 8.255 8.155 8.265 7.765 8.35 8.195 329.1761161_MZ C16H26O7 Un 1.0 None None None None Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia). Picrocrocin None None None 4.21 5.125 3.845 4.59 5.29 5.21 4.08 4.26 4.905 6.37 5.23 5.305 5.555 4.63 5.355 3.895 5.78 5.34 329.1781033_MZ C16H26O7 Un 1.0 None None None None Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia). Picrocrocin None None None 2.875 3.715 3.44 3.52 4.135 3.42 3.745 4.76 3.95 4.2 3.585 4.54 4.4 3.77 3.415 4.275 3.67 5.015 329.1853198_MZ C16H26O7 Un 1.0 None None None None Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia). Picrocrocin None None None 3.815 3.185 5.08 4.53 3.945 5.27 5.17 4.025 4.125 4.73 4.285 4.09 2.975 4.725 4.055 4.475 4.48 4.515 329.2076061_MZ C18H34O5 Un 1.0 None None None None 9,12,13-TriHOME or 9,10,13-TriHOME (11E)-9; 10; 13-Trihydroxyoctadec-11-enoate; (11E)-9; 10; 13-Trihydroxyoctadec-11-enoic acid; (E)-9; 10; 13-Trihydroxy-11-octadecenoate; (E)-9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxy-11-octadecenoate; 9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxyoctadec-11-enoate; 9; 10; 13-Trihydroxyoctadec-11-enoic acid None None None 3.04 2.84 2.85 2.37 3.38 6.745 4.53 4.9 4.13 4.85 3.05 2.21 5.325 4.65 2.34 329.2092898_MZ C18H34O5 Un 1.0 None None None None 9,12,13-TriHOME or 9,10,13-TriHOME (11E)-9; 10; 13-Trihydroxyoctadec-11-enoate; (11E)-9; 10; 13-Trihydroxyoctadec-11-enoic acid; (E)-9; 10; 13-Trihydroxy-11-octadecenoate; (E)-9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxy-11-octadecenoate; 9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxyoctadec-11-enoate; 9; 10; 13-Trihydroxyoctadec-11-enoic acid None None None 7.53 7.49 7.165 6.65 7.28 7.36 8.115 7.335 7.96 7.58 7.12 6.56 7.045 8.88 7.73 7.22 8.77 8.54 329.2105314_MZ C18H34O5 Un 1.0 None None None None 9,12,13-TriHOME or 9,10,13-TriHOME (11E)-9; 10; 13-Trihydroxyoctadec-11-enoate; (11E)-9; 10; 13-Trihydroxyoctadec-11-enoic acid; (E)-9; 10; 13-Trihydroxy-11-octadecenoate; (E)-9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxy-11-octadecenoate; 9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxyoctadec-11-enoate; 9; 10; 13-Trihydroxyoctadec-11-enoic acid None None None 10.4 10.165 10.375 9.7 10.0 10.84 11.2 10.365 10.495 9.985 10.115 10.055 9.895 10.75 10.19 10.62 11.29 10.355 329.2331489_MZ C18H34O5 Un 1.0 None None None None 9,12,13-TriHOME or 9,10,13-TriHOME (11E)-9; 10; 13-Trihydroxyoctadec-11-enoate; (11E)-9; 10; 13-Trihydroxyoctadec-11-enoic acid; (E)-9; 10; 13-Trihydroxy-11-octadecenoate; (E)-9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxy-11-octadecenoate; 9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxyoctadec-11-enoate; 9; 10; 13-Trihydroxyoctadec-11-enoic acid None None None 8.16 7.395 8.055 7.24 7.1 8.0 9.545 8.42 7.16 6.43 8.015 7.28 6.22 7.34 9.095 7.79 6.96 8.44 329.2332960_MZ C18H34O5 Un 1.0 None None None None 9,12,13-TriHOME or 9,10,13-TriHOME (11E)-9; 10; 13-Trihydroxyoctadec-11-enoate; (11E)-9; 10; 13-Trihydroxyoctadec-11-enoic acid; (E)-9; 10; 13-Trihydroxy-11-octadecenoate; (E)-9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxy-11-octadecenoate; 9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxyoctadec-11-enoate; 9; 10; 13-Trihydroxyoctadec-11-enoic acid None None None 6.68 5.685 7.37 5.05 7.145 4.68 9.495 7.625 6.255 4.575 7.02 5.74 3.06 6.575 8.925 4.9 6.32 7.945 329.2334074_MZ C18H34O5 Un 1.0 None None None None 9,12,13-TriHOME or 9,10,13-TriHOME (11E)-9; 10; 13-Trihydroxyoctadec-11-enoate; (11E)-9; 10; 13-Trihydroxyoctadec-11-enoic acid; (E)-9; 10; 13-Trihydroxy-11-octadecenoate; (E)-9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxy-11-octadecenoate; 9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxyoctadec-11-enoate; 9; 10; 13-Trihydroxyoctadec-11-enoic acid None None None 9.63 9.165 10.515 8.82 7.835 7.26 11.89 10.285 9.395 8.86 10.47 7.74 6.6 9.745 12.28 6.7 8.16 11.505 329.2335665_MZ C18H34O5 Un 1.0 None None None None 9,12,13-TriHOME or 9,10,13-TriHOME (11E)-9; 10; 13-Trihydroxyoctadec-11-enoate; (11E)-9; 10; 13-Trihydroxyoctadec-11-enoic acid; (E)-9; 10; 13-Trihydroxy-11-octadecenoate; (E)-9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxy-11-octadecenoate; 9; 10; 13-Trihydroxy-11-octadecenoic acid; 9; 10; 13-Trihydroxyoctadec-11-enoate; 9; 10; 13-Trihydroxyoctadec-11-enoic acid None None None 7.6 7.34 7.53 7.37 6.27 7.53 9.145 8.42 7.905 6.485 8.965 6.575 5.935 8.48 9.36 6.945 8.03 8.695 329.2417860_MZ C22H34O2 Un 1.0 None None None None Docosapentaenoic acid (22n-6) or Docosapentaenoic acid or 4,7,10,13,16-Docosapentaenoic acid (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoate; (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoic acid; 7; 10; 13; 16; 19-Docosapentaenoate; 7; 10; 13; 16; 19-Docosapentaenoic acid; Clupanodonate; Clupanodonic acid; Docosapentaenoate; Docosapentaenoic acid; DPA None None None 6.195 5.67 6.05 5.62 5.94 5.58 6.65 6.105 6.85 6.175 5.695 6.545 5.63 5.905 5.615 6.85 5.89 5.735 329.2490026_MZ C22H34O2 Un 1.0 None None None None Docosapentaenoic acid (22n-6) or Docosapentaenoic acid or 4,7,10,13,16-Docosapentaenoic acid (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoate; (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoic acid; 7; 10; 13; 16; 19-Docosapentaenoate; 7; 10; 13; 16; 19-Docosapentaenoic acid; Clupanodonate; Clupanodonic acid; Docosapentaenoate; Docosapentaenoic acid; DPA None None None 6.77 3.28 2.63 5.25 6.28 3.07 330.1212716_MZ C22H34O2_circa Un 1.0 None None None None Provisional assignment. Docosapentaenoic acid (22n-6) or Docosapentaenoic acid or 4,7,10,13,16-Docosapentaenoic acid (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoate; (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoic acid; 7; 10; 13; 16; 19-Docosapentaenoate; 7; 10; 13; 16; 19-Docosapentaenoic acid; Clupanodonate; Clupanodonic acid; Docosapentaenoate; Docosapentaenoic acid; DPA None None None 8.685 9.31 7.955 9.51 8.8 9.21 8.255 8.825 8.505 6.78 7.3 8.84 7.265 7.1 8.615 8.325 8.23 7.145 330.1646189_MZ C22H34O2_circa Un 1.0 None None None None Provisional assignment. Docosapentaenoic acid (22n-6) or Docosapentaenoic acid or 4,7,10,13,16-Docosapentaenoic acid (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoate; (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoic acid; 7; 10; 13; 16; 19-Docosapentaenoate; 7; 10; 13; 16; 19-Docosapentaenoic acid; Clupanodonate; Clupanodonic acid; Docosapentaenoate; Docosapentaenoic acid; DPA None None None 5.455 6.515 5.275 7.13 6.9 4.96 6.07 5.99 6.335 5.45 6.08 6.11 6.205 6.14 6.63 4.98 6.61 6.535 330.1652874_MZ C22H34O2_circa Un 1.0 None None None None Provisional assignment. Docosapentaenoic acid (22n-6) or Docosapentaenoic acid or 4,7,10,13,16-Docosapentaenoic acid (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoate; (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoic acid; 7; 10; 13; 16; 19-Docosapentaenoate; 7; 10; 13; 16; 19-Docosapentaenoic acid; Clupanodonate; Clupanodonic acid; Docosapentaenoate; Docosapentaenoic acid; DPA None None None 5.56 5.82 4.81 5.29 6.14 5.2 6.005 5.43 5.385 6.325 5.745 6.1 5.16 6.33 5.605 6.23 7.08 5.78 330.1665644_MZ C22H34O2_circa Un 1.0 None None None None Provisional assignment. Docosapentaenoic acid (22n-6) or Docosapentaenoic acid or 4,7,10,13,16-Docosapentaenoic acid (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoate; (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoic acid; 7; 10; 13; 16; 19-Docosapentaenoate; 7; 10; 13; 16; 19-Docosapentaenoic acid; Clupanodonate; Clupanodonic acid; Docosapentaenoate; Docosapentaenoic acid; DPA None None None 6.38 5.86 8.775 6.61 6.985 6.97 6.625 6.34 6.325 6.325 6.355 7.83 6.58 6.865 7.105 8.345 6.34 7.555 330.1735014_MZ C22H34O2_circa Un 1.0 None None None None Provisional assignment. Docosapentaenoic acid (22n-6) or Docosapentaenoic acid or 4,7,10,13,16-Docosapentaenoic acid (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoate; (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoic acid; 7; 10; 13; 16; 19-Docosapentaenoate; 7; 10; 13; 16; 19-Docosapentaenoic acid; Clupanodonate; Clupanodonic acid; Docosapentaenoate; Docosapentaenoic acid; DPA None None None 3.63 3.235 2.39 1.86 2.055 3.89 2.79 6.4 5.02 330.2636727_MZ C22H36O2_circa Un 1.0 None None None None Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 6.36 6.06 1.02 3.365 0.0 1.82 1.405 3.055 330.5605111_MZ C22H36O2_circa Un 1.0 None None None None Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 5.05 5.72 6.37 5.36 5.175 5.175 4.82 5.205 3.825 5.045 4.43 5.205 4.07 331.0838870_MZ C22H36O2_circa Un 1.0 None None None None Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 5.17 1.6 5.37 0.67 4.91 6.53 2.69 3.44 2.19 3.945 2.435 4.89 3.2 2.86 1.995 6.84 3.97 1.34 331.1187893_MZ C22H36O2_circa Un 1.0 None None None None Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 5.79 5.84 5.705 5.35 5.765 6.2 5.025 5.415 5.595 5.23 5.185 6.46 5.62 5.845 5.005 7.555 5.28 4.585 331.1190363_MZ C22H36O2_circa Un 1.0 None None None None Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 6.47 6.55 5.065 6.17 5.98 3.83 6.565 6.46 4.94 5.59 6.895 4.79 5.42 6.14 7.73 6.085 6.45 7.215 331.1192041_MZ C22H36O2_circa Un 1.0 None None None None Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 8.54 8.165 6.245 7.43 8.465 7.83 7.39 7.53 6.795 6.86 8.25 6.505 8.355 7.485 8.26 7.915 8.64 8.7 331.1642581_MZ C22H36O2 Un 1.0 None None None None Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 7.165 6.42 5.775 5.97 6.295 4.25 6.475 6.22 6.275 6.51 6.525 5.615 6.185 6.54 6.775 6.155 6.7 6.095 331.1876062_MZ C22H36O2 Un 1.0 None None None None Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 4.31 5.125 4.91 4.43 4.69 4.435 3.96 3.825 4.915 4.355 3.145 4.54 5.455 5.61 3.825 6.02 4.295 331.1919849_MZ C22H36O2 Un 1.0 None None None None Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 3.21 4.13 1.645 1.73 5.18 0.17 4.31 3.31 3.29 331.2184914_MZ C22H36O2 Un 1.0 None None None None Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 7.335 6.715 7.17 6.29 6.68 8.34 6.405 6.745 6.515 7.035 6.53 7.29 6.42 7.04 6.585 7.68 8.32 6.51 331.2219244_MZ C22H36O2 Un 1.0 None None None None Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 6.175 5.62 8.45 5.13 6.65 7.79 5.795 5.72 5.71 7.45 5.705 6.08 6.02 6.69 6.79 7.385 7.89 5.77 331.2221903_MZ C22H36O2 Un 1.0 None None None None Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 5.515 6.19 6.16 4.87 6.425 7.12 5.305 5.375 5.275 5.94 5.15 5.81 5.915 5.81 5.45 6.85 7.57 5.195 331.2222235_MZ C22H36O2 Un 1.0 None None None None Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 6.845 7.125 7.05 6.44 7.15 8.22 6.97 6.695 6.995 6.955 5.835 6.69 7.44 7.11 5.905 7.72 8.46 7.04 331.2223973_MZ C22H36O2 Un 1.0 None None None None Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 8.035 7.995 7.915 8.41 8.345 7.96 9.62 8.49 9.31 8.86 8.76 7.775 7.805 9.365 8.65 8.39 7.83 7.335 331.2238389_MZ C22H36O2 Un 1.0 None None None None Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 9.51 8.82 9.435 8.7 8.92 10.48 8.705 9.07 8.965 9.03 8.585 9.205 8.76 9.12 8.71 10.305 9.7 8.74 331.2327595_MZ C22H36O2 Un 1.0 None None None None Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 1.07 2.45 2.09 6.77 4.04 4.19 4.03 5.53 2.67 5.015 5.985 331.2474480_MZ C22H36O2 Un 1.0 None None None None Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 7.8 8.285 8.905 8.23 6.18 4.3 10.92 9.255 8.61 7.345 9.855 5.84 5.535 7.94 10.915 3.68 7.34 10.305 331.2489072_MZ C22H36O2 Un 1.0 None None None None Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 8.305 6.4 8.735 7.0 7.35 5.69 11.77 9.885 8.54 6.87 10.065 6.6 5.19 8.515 11.24 3.28 6.76 10.805 331.2646345_MZ C22H36O2 Un 1.0 None None None None Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 4.37 5.99 5.04 4.86 2.87 332.1442925_MZ C22H36O2_circa Un 1.0 None None None None Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 4.945 6.48 5.565 5.69 7.11 6.19 4.445 4.79 4.91 5.76 5.735 6.655 7.385 4.86 5.795 5.805 6.72 5.275 332.1536583_MZ C22H36O2_circa Un 1.0 None None None None Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 3.21 2.92 3.74 3.45 2.205 1.02 3.41 3.67 3.11 3.635 3.45 2.475 3.51 3.36 3.27 332.1766230_MZ C9H19O11P_circa Un 1.0 None None None None Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 1.88 4.12 4.025 4.81 5.05 3.53 4.385 4.53 5.365 3.475 4.61 4.3 4.365 4.92 3.435 4.31 6.72 332.1779414_MZ C9H19O11P_circa Un 1.0 None None None None Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 1.59 2.32 1.675 2.45 0.83 1.89 3.49 2.475 3.1 4.105 2.62 2.6 1.38 4.22 1.56 1.2 4.73 332.1899982_MZ C9H19O11P_circa Un 1.0 None None None None Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 8.57 9.025 8.085 8.82 9.32 9.53 8.25 8.22 8.745 8.875 8.305 9.495 8.29 9.02 8.22 8.88 10.14 8.64 332.2028193_MZ C9H19O11P_circa Un 1.0 None None None None Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 0.98 2.74 1.885 1.97 1.23 1.795 2.155 3.73 2.24 3.15 1.42 2.13 2.105 4.155 1.91 4.805 333.1288948_MZ C9H19O11P Un 1.0 None None None None Putative assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 7.935 9.085 8.3 9.28 9.72 8.3 7.77 8.595 8.245 8.565 8.6 9.1 8.875 8.385 8.52 8.46 9.06 9.015 333.1347295_MZ C9H19O11P Un 1.0 None None None None Putative assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 6.46 2.655 6.78 6.06 6.21 5.15 7.435 8.045 3.775 6.325 5.755 5.885 6.34 4.515 6.995 4.435 5.7 7.73 333.1369796_MZ C9H19O11P Un 1.0 None None None None Putative assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 8.915 8.905 7.79 8.75 9.225 8.64 8.24 8.125 8.025 8.255 8.44 8.08 9.285 8.2 8.155 8.68 9.0 8.415 333.1612753_MZ C9H19O11P Un 1.0 None None None None Putative assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 5.46 5.755 6.48 5.91 5.32 4.08 6.48 6.305 5.975 5.965 6.21 4.79 5.64 5.68 6.675 4.185 5.33 6.28 333.1621345_MZ C9H19O11P_circa Un 1.0 None None None None Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 4.45 3.495 4.855 5.62 2.855 2.89 5.12 3.83 3.83 3.74 4.45 4.68 3.635 3.305 3.53 1.79 4.04 3.79 333.1735350_MZ C9H19O11P_circa Un 1.0 None None None None Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 7.06 7.375 7.205 7.08 7.67 6.07 7.985 7.37 7.57 7.385 7.33 7.565 6.89 7.86 7.515 7.83 7.37 7.22 333.2007135_MZ C9H19O11P_circa Un 1.0 None None None None Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 7.665 7.595 7.085 7.5 7.585 8.33 7.425 7.24 7.64 7.335 7.32 7.735 7.51 7.81 7.475 8.455 7.99 7.17 333.2033816_MZ C9H19O11P_circa Un 1.0 None None None None Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 8.735 8.315 7.58 8.34 9.545 8.83 7.665 7.975 7.99 8.005 7.795 8.79 8.06 8.445 7.935 8.925 9.11 8.03 333.2070509_MZ C9H19O11P_circa Un 1.0 None None None None Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 5.805 2.48 5.205 2.61 5.59 4.865 4.715 4.87 5.78 2.835 1.86 5.57 6.215 5.09 6.5 4.885 333.2071731_MZ C9H19O11P_circa Un 1.0 None None None None Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 3.1 2.56 3.57 5.325 1.58 6.24 4.51 6.18 4.49 333.2072361_MZ C9H19O11P_circa Un 1.0 None None None None Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 6.565 6.325 7.165 6.73 3.35 4.31 7.64 6.67 6.975 6.365 8.51 4.4 3.86 6.18 9.25 6.94 7.03 8.34 333.2073935_MZ C9H19O11P_circa Un 1.0 None None None None Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 1.76 4.375 4.14 2.22 4.595 4.2 4.115 3.04 3.14 3.17 3.49 2.91 333.2426614_MZ C9H19O11P_circa Un 1.0 None None None None Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 1.24 0.01 4.71 0.215 3.57 1.345 2.865 0.57 1.995 4.865 0.445 334.1408096_MZ C12H21N3O8 Un 1.0 None None None None Large amount of aspartylglycosamine appears in patients with aspartylglycosaminuria, which is a metabolic disorder associated with decreased activity of aspartylglycosamine amido hydrolase. (N-g-(2-Acetamido-2-deoxy-b-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-delta-gluco-pyranosyl)-L-asparagine; 2-Acetamido-1-b-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-delta-glucose; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-delta-glucopyranosylamine; 4-N-2-Acetamido-2-deoxy-beta-D-glucopyranosyl-L-asparagine; 4-N-2-Acetamido-2-deoxy-beta-delta-glucopyranosyl-L-asparagine; AADG; Acetylglucosaminylasparagine; Asparaginylglucosamine; Aspartylglucosamine; Aspartylglucosylamine; Aspartylglycosamine; b-D-GlcNAc-1->N-Asn; beta-D-GlcNAc-1->N-Asn; beta-delta-GlcNAc-1->N-Asn; H-Asn(GlcNAc-b-D)-OH; H-Asn(GlcNAc-beta-D)-OH; N(4)-(Acetyl-beta-D-glucosaminyl)asparagine; N(4)-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine; N-(2-(Acetylamino)-2-deoxy-beta-D-glucopyranosyl)L-Asparagine; N-(2-(Acetylamino)-2-deoxy-beta-delta-glucopyranosyl)L-Asparagine; N-(2-Acetylamino)-2-deoxy-beta-D-glucopyranosyl-L-asparagine; N-(2-Acetylamino)-2-deoxy-beta-delta-glucopyranosyl-L-asparagine None None None 5.675 5.785 6.711 5.97 5.575 3.89 5.395 5.26 6.065 4.61 5.065 5.875 5.14 5.49 5.705 3.855 4.52 5.705 334.1478018_MZ C12H21N3O8 Un 1.0 None None None None Large amount of aspartylglycosamine appears in patients with aspartylglycosaminuria, which is a metabolic disorder associated with decreased activity of aspartylglycosamine amido hydrolase. (N-g-(2-Acetamido-2-deoxy-b-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-delta-gluco-pyranosyl)-L-asparagine; 2-Acetamido-1-b-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-delta-glucose; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-delta-glucopyranosylamine; 4-N-2-Acetamido-2-deoxy-beta-D-glucopyranosyl-L-asparagine; 4-N-2-Acetamido-2-deoxy-beta-delta-glucopyranosyl-L-asparagine; AADG; Acetylglucosaminylasparagine; Asparaginylglucosamine; Aspartylglucosamine; Aspartylglucosylamine; Aspartylglycosamine; b-D-GlcNAc-1->N-Asn; beta-D-GlcNAc-1->N-Asn; beta-delta-GlcNAc-1->N-Asn; H-Asn(GlcNAc-b-D)-OH; H-Asn(GlcNAc-beta-D)-OH; N(4)-(Acetyl-beta-D-glucosaminyl)asparagine; N(4)-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine; N-(2-(Acetylamino)-2-deoxy-beta-D-glucopyranosyl)L-Asparagine; N-(2-(Acetylamino)-2-deoxy-beta-delta-glucopyranosyl)L-Asparagine; N-(2-Acetylamino)-2-deoxy-beta-D-glucopyranosyl-L-asparagine; N-(2-Acetylamino)-2-deoxy-beta-delta-glucopyranosyl-L-asparagine None None None 4.99 5.805 5.405 6.34 6.27 4.8 5.25 5.3 5.655 6.03 5.835 6.33 5.795 6.215 5.64 4.875 6.35 6.625 334.1648066_MZ C12H21N3O8 Un 1.0 None None None None Putative assignment. Large amount of aspartylglycosamine appears in patients with aspartylglycosaminuria, which is a metabolic disorder associated with decreased activity of aspartylglycosamine amido hydrolase. (N-g-(2-Acetamido-2-deoxy-b-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-delta-gluco-pyranosyl)-L-asparagine; 2-Acetamido-1-b-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-delta-glucose; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-delta-glucopyranosylamine; 4-N-2-Acetamido-2-deoxy-beta-D-glucopyranosyl-L-asparagine; 4-N-2-Acetamido-2-deoxy-beta-delta-glucopyranosyl-L-asparagine; AADG; Acetylglucosaminylasparagine; Asparaginylglucosamine; Aspartylglucosamine; Aspartylglucosylamine; Aspartylglycosamine; b-D-GlcNAc-1->N-Asn; beta-D-GlcNAc-1->N-Asn; beta-delta-GlcNAc-1->N-Asn; H-Asn(GlcNAc-b-D)-OH; H-Asn(GlcNAc-beta-D)-OH; N(4)-(Acetyl-beta-D-glucosaminyl)asparagine; N(4)-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine; N-(2-(Acetylamino)-2-deoxy-beta-D-glucopyranosyl)L-Asparagine; N-(2-(Acetylamino)-2-deoxy-beta-delta-glucopyranosyl)L-Asparagine; N-(2-Acetylamino)-2-deoxy-beta-D-glucopyranosyl-L-asparagine; N-(2-Acetylamino)-2-deoxy-beta-delta-glucopyranosyl-L-asparagine None None None 5.635 6.005 4.795 5.68 5.15 2.61 7.725 5.93 6.81 7.0 7.04 4.565 5.89 7.28 6.825 2.01 6.04 7.015 334.1731387_MZ C12H21N3O8 Un 1.0 None None None None Putative assignment. Large amount of aspartylglycosamine appears in patients with aspartylglycosaminuria, which is a metabolic disorder associated with decreased activity of aspartylglycosamine amido hydrolase. (N-g-(2-Acetamido-2-deoxy-b-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-delta-gluco-pyranosyl)-L-asparagine; 2-Acetamido-1-b-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-delta-glucose; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-delta-glucopyranosylamine; 4-N-2-Acetamido-2-deoxy-beta-D-glucopyranosyl-L-asparagine; 4-N-2-Acetamido-2-deoxy-beta-delta-glucopyranosyl-L-asparagine; AADG; Acetylglucosaminylasparagine; Asparaginylglucosamine; Aspartylglucosamine; Aspartylglucosylamine; Aspartylglycosamine; b-D-GlcNAc-1->N-Asn; beta-D-GlcNAc-1->N-Asn; beta-delta-GlcNAc-1->N-Asn; H-Asn(GlcNAc-b-D)-OH; H-Asn(GlcNAc-beta-D)-OH; N(4)-(Acetyl-beta-D-glucosaminyl)asparagine; N(4)-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine; N-(2-(Acetylamino)-2-deoxy-beta-D-glucopyranosyl)L-Asparagine; N-(2-(Acetylamino)-2-deoxy-beta-delta-glucopyranosyl)L-Asparagine; N-(2-Acetylamino)-2-deoxy-beta-D-glucopyranosyl-L-asparagine; N-(2-Acetylamino)-2-deoxy-beta-delta-glucopyranosyl-L-asparagine None None None 6.3 7.475 7.325 7.4 7.84 7.04 6.52 6.755 6.705 7.015 7.245 7.91 7.89 6.92 7.24 6.45 7.56 7.295 334.2012730_MZ C12H21N3O8 Un 1.0 None None None None Putative assignment. Large amount of aspartylglycosamine appears in patients with aspartylglycosaminuria, which is a metabolic disorder associated with decreased activity of aspartylglycosamine amido hydrolase. (N-g-(2-Acetamido-2-deoxy-b-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-delta-gluco-pyranosyl)-L-asparagine; 2-Acetamido-1-b-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-delta-glucose; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-delta-glucopyranosylamine; 4-N-2-Acetamido-2-deoxy-beta-D-glucopyranosyl-L-asparagine; 4-N-2-Acetamido-2-deoxy-beta-delta-glucopyranosyl-L-asparagine; AADG; Acetylglucosaminylasparagine; Asparaginylglucosamine; Aspartylglucosamine; Aspartylglucosylamine; Aspartylglycosamine; b-D-GlcNAc-1->N-Asn; beta-D-GlcNAc-1->N-Asn; beta-delta-GlcNAc-1->N-Asn; H-Asn(GlcNAc-b-D)-OH; H-Asn(GlcNAc-beta-D)-OH; N(4)-(Acetyl-beta-D-glucosaminyl)asparagine; N(4)-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine; N-(2-(Acetylamino)-2-deoxy-beta-D-glucopyranosyl)L-Asparagine; N-(2-(Acetylamino)-2-deoxy-beta-delta-glucopyranosyl)L-Asparagine; N-(2-Acetylamino)-2-deoxy-beta-D-glucopyranosyl-L-asparagine; N-(2-Acetylamino)-2-deoxy-beta-delta-glucopyranosyl-L-asparagine None None None 8.825 8.885 8.575 8.75 9.075 9.22 9.285 8.83 9.155 8.73 8.79 8.94 8.765 9.115 8.915 9.44 9.52 8.74 335.0609795_MZ C20H32O4_circa Un 1.0 None None None None Provisional assignment. Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE 11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid None None None 2.69 1.71 6.145 1.75 0.64 1.62 4.16 4.76 2.555 335.0620353_MZ C20H32O4_circa Un 1.0 None None None None Provisional assignment. Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE 11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid None None None 3.43 6.9 4.09 1.91 7.545 6.84 3.775 5.15 4.96 5.02 4.555 6.62 6.38 5.215 6.04 5.97 6.89 6.31 335.0651989_MZ C20H32O4_circa Un 1.0 None None None None Provisional assignment. Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE 11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid None None None 3.71 6.925 2.99 6.725 4.11 2.4 4.0 4.295 2.63 2.89 1.48 5.54 3.595 335.0886650_MZ C20H32O4_circa Un 1.0 None None None None Provisional assignment. Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE 11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid None None None 3.595 3.595 4.05 3.61 2.86 4.35 2.195 4.785 3.64 6.47 4.795 335.1868140_MZ C20H32O4 Un 1.0 None None None None Putative assignment. Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE 11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid None None None 6.495 4.755 5.3 1.8 5.98 3.645 5.78 5.51 2.41 6.705 5.165 5.38 5.185 7.27 6.185 6.87 3.825 335.1935635_MZ C20H32O4 Un 1.0 None None None None Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE 11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid None None None 7.92 8.1 7.915 8.25 7.78 6.08 8.295 8.13 7.815 7.64 7.84 7.75 7.565 7.985 8.195 7.38 7.89 7.955 335.2064608_MZ C20H32O4 Un 1.0 None None None None Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE 11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid None None None 8.06 6.405 8.18 7.19 5.96 5.73 7.615 7.89 7.605 6.445 6.91 5.575 6.245 6.81 6.415 2.945 5.81 7.12 335.2182470_MZ C20H32O4 Un 1.0 None None None None Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE 11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid None None None 6.99 6.29 6.44 6.61 6.01 7.8 6.58 6.44 6.52 6.315 6.73 7.005 6.455 6.575 5.845 7.585 6.5 6.21 336.0386001_MZ C20H32O4_circa Un 1.0 None None None None Provisional assignment. Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE 11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid None None None 2.05 3.73 2.35 1.555 2.13 3.79 4.66 1.345 6.225 3.14 2.35 336.0399068_MZ C20H32O4_circa Un 1.0 None None None None Provisional assignment. Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE 11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid None None None 1.69 4.35 2.45 3.315 1.64 2.285 1.81 3.99 0.565 1.215 5.265 5.545 1.95 7.13 5.0 3.92 336.2269510_MZ C20H32O4_circa Un 1.0 None None None None Provisional assignment. Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE 11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid None None None 2.15 0.005 9.265 6.17 1.59 0.39 4.63 5.64 3.2 3.445 3.21 1.03 0.89 2.635 1.22 2.99 0.0 2.205 336.2523496_MZ C20H34O4_circa Un 1.0 None None None None Provisional assignment. 14,15-DiHETrE or 8,9-DiHETrE or 11,12-DiHETrE or 5,6-DHET or 12-Keto-tetrahydro-leukotriene B4 (+/-)8; 9-Dihetre; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoic acid; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoic acid; 8; 9-DHET; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoate; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoic acid; 8; 9-Dihydroxyeicosatrienoate; 8; 9-Dihydroxyeicosatrienoic acid None None None 5.94 5.855 5.485 5.87 5.265 4.01 5.61 6.47 6.165 3.855 6.17 4.86 4.52 5.815 4.38 3.85 5.42 5.955 337.0693404_MZ C20H34O4_circa Un 1.0 None None None None Provisional assignment. 14,15-DiHETrE or 8,9-DiHETrE or 11,12-DiHETrE or 5,6-DHET or 12-Keto-tetrahydro-leukotriene B4 (+/-)8; 9-Dihetre; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoic acid; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoic acid; 8; 9-DHET; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoate; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoic acid; 8; 9-Dihydroxyeicosatrienoate; 8; 9-Dihydroxyeicosatrienoic acid None None None 4.345 4.645 4.04 5.35 3.245 5.45 3.24 5.985 4.595 4.835 5.61 5.165 4.78 5.255 5.825 2.025 4.32 5.22 337.1325879_MZ C20H34O4_circa Un 1.0 None None None None Provisional assignment. 14,15-DiHETrE or 8,9-DiHETrE or 11,12-DiHETrE or 5,6-DHET or 12-Keto-tetrahydro-leukotriene B4 (+/-)8; 9-Dihetre; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoic acid; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoic acid; 8; 9-DHET; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoate; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoic acid; 8; 9-Dihydroxyeicosatrienoate; 8; 9-Dihydroxyeicosatrienoic acid None None None 3.555 3.72 1.65 3.68 2.55 337.1555664_MZ C20H34O4 Un 1.0 None None None None Putative assignment. 14,15-DiHETrE or 8,9-DiHETrE or 11,12-DiHETrE or 5,6-DHET or 12-Keto-tetrahydro-leukotriene B4 (+/-)8; 9-Dihetre; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoic acid; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoic acid; 8; 9-DHET; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoate; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoic acid; 8; 9-Dihydroxyeicosatrienoate; 8; 9-Dihydroxyeicosatrienoic acid None None None 6.265 5.645 4.96 6.25 5.31 2.76 4.135 3.865 4.02 2.71 5.33 2.43 2.39 5.33 3.625 3.14 337.2087532_MZ C20H34O4 Un 1.0 None None None None 14,15-DiHETrE or 8,9-DiHETrE or 11,12-DiHETrE or 5,6-DHET or 12-Keto-tetrahydro-leukotriene B4 (+/-)8; 9-Dihetre; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoic acid; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoic acid; 8; 9-DHET; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoate; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoic acid; 8; 9-Dihydroxyeicosatrienoate; 8; 9-Dihydroxyeicosatrienoic acid None None None 4.18 3.37 3.85 4.76 3.665 4.39 6.3 4.69 5.45 4.355 3.38 4.3 3.185 4.585 4.05 3.71 3.06 2.08 339.1117938_MZ C6H14O12P2_circa Un 1.0 None None None None Provisional assignment. 1D-Myo-inositol 1,4-bisphosphate or D-Fructose 2,6-bisphosphate or Alpha-D-Glucose 1,6-bisphosphate or 1D-Myo-inositol 1,3-bisphosphate or 1D-Myo-inositol 3,4-bisphosphate or D-Tagatose 1,6-bisphosphate b-D-Fructose 2; 6-bisphosphate; beta-D-Fructose 2; 6-bisphosphate; D-Fructose 2; 6-bisphosphate; Fru 2; 6-P2; Fructose 2; 6-diphosphate; Fructose 2; 6-bisphosphate None None None 4.965 3.67 4.205 5.43 8.325 6.805 6.415 5.7 6.38 2.645 7.26 7.6 5.14 5.4 7.765 339.1216008_MZ C6H14O12P2_circa Un 1.0 None None None None Provisional assignment. 1D-Myo-inositol 1,4-bisphosphate or D-Fructose 2,6-bisphosphate or Alpha-D-Glucose 1,6-bisphosphate or 1D-Myo-inositol 1,3-bisphosphate or 1D-Myo-inositol 3,4-bisphosphate or D-Tagatose 1,6-bisphosphate b-D-Fructose 2; 6-bisphosphate; beta-D-Fructose 2; 6-bisphosphate; D-Fructose 2; 6-bisphosphate; Fru 2; 6-P2; Fructose 2; 6-diphosphate; Fructose 2; 6-bisphosphate None None None 7.73 6.68 7.02 6.74 7.12 6.85 7.44 7.59 7.165 6.84 7.27 6.645 7.24 6.905 7.72 5.84 6.93 7.225 339.1241130_MZ C6H14O12P2_circa Un 1.0 None None None None Provisional assignment. 1D-Myo-inositol 1,4-bisphosphate or D-Fructose 2,6-bisphosphate or Alpha-D-Glucose 1,6-bisphosphate or 1D-Myo-inositol 1,3-bisphosphate or 1D-Myo-inositol 3,4-bisphosphate or D-Tagatose 1,6-bisphosphate b-D-Fructose 2; 6-bisphosphate; beta-D-Fructose 2; 6-bisphosphate; D-Fructose 2; 6-bisphosphate; Fru 2; 6-P2; Fructose 2; 6-diphosphate; Fructose 2; 6-bisphosphate None None None 9.535 9.495 8.865 9.66 9.155 9.23 8.815 9.155 9.05 8.995 9.2 9.025 9.37 9.14 8.925 8.48 8.62 9.155 339.1700321_MZ C6H14O12P2_circa Un 1.0 None None None None Provisional assignment. 1D-Myo-inositol 1,4-bisphosphate or D-Fructose 2,6-bisphosphate or Alpha-D-Glucose 1,6-bisphosphate or 1D-Myo-inositol 1,3-bisphosphate or 1D-Myo-inositol 3,4-bisphosphate or D-Tagatose 1,6-bisphosphate b-D-Fructose 2; 6-bisphosphate; beta-D-Fructose 2; 6-bisphosphate; D-Fructose 2; 6-bisphosphate; Fru 2; 6-P2; Fructose 2; 6-diphosphate; Fructose 2; 6-bisphosphate None None None 9.145 9.06 8.6 9.73 7.24 9.2 6.945 7.595 8.135 7.665 7.485 8.98 7.95 7.355 7.98 8.195 7.13 7.53 339.2105766_MZ C6H14O12P2_circa Un 1.0 None None None None Provisional assignment. 1D-Myo-inositol 1,4-bisphosphate or D-Fructose 2,6-bisphosphate or Alpha-D-Glucose 1,6-bisphosphate or 1D-Myo-inositol 1,3-bisphosphate or 1D-Myo-inositol 3,4-bisphosphate or D-Tagatose 1,6-bisphosphate b-D-Fructose 2; 6-bisphosphate; beta-D-Fructose 2; 6-bisphosphate; D-Fructose 2; 6-bisphosphate; Fru 2; 6-P2; Fructose 2; 6-diphosphate; Fructose 2; 6-bisphosphate None None None 4.33 4.61 3.7 3.925 3.855 3.425 3.82 3.91 5.4 3.205 4.335 2.95 5.45 3.2 339.2306393_MZ C6H14O12P2_circa Un 1.0 None None None None Provisional assignment. 1D-Myo-inositol 1,4-bisphosphate or D-Fructose 2,6-bisphosphate or Alpha-D-Glucose 1,6-bisphosphate or 1D-Myo-inositol 1,3-bisphosphate or 1D-Myo-inositol 3,4-bisphosphate or D-Tagatose 1,6-bisphosphate b-D-Fructose 2; 6-bisphosphate; beta-D-Fructose 2; 6-bisphosphate; D-Fructose 2; 6-bisphosphate; Fru 2; 6-P2; Fructose 2; 6-diphosphate; Fructose 2; 6-bisphosphate None None None 10.48 9.27 8.65 8.26 10.465 10.34 8.97 8.99 12.035 10.99 9.14 10.435 11.71 8.765 10.065 12.725 10.31 9.22 340.1521926_MZ C12H22O11_circa Un 1.0 None None None None Provisional assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH None None None 2.89 3.435 4.93 5.535 2.76 2.59 3.95 4.56 3.815 4.98 5.59 2.67 340.2133575_MZ C12H22O11_circa Un 1.0 None None None None Provisional assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH None None None 5.51 4.77 5.4 4.22 4.99 5.85 5.695 2.205 3.81 1.63 5.05 1.315 341.1037014_MZ C12H22O11 Un 1.0 None None None None Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH None None None 4.98 4.83 5.305 4.45 4.18 4.72 4.87 5.19 4.12 3.68 4.71 3.99 3.88 4.515 5.82 4.33 5.43 341.1046504_MZ C12H22O11 Un 1.0 None None None None Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH None None None 5.15 4.53 7.12 4.53 3.83 2.59 5.23 5.99 3.415 2.785 4.975 1.43 3.58 2.115 7.18 2.7 5.55 341.1089915_MZ C12H22O11 Un 1.0 None None None None Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH None None None 6.95 6.72 7.205 6.2 6.07 7.15 6.325 6.84 6.335 6.375 6.37 6.41 6.87 6.54 6.92 5.62 6.14 6.385 341.1429727_MZ C12H22O11 Un 1.0 None None None None Putative assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH None None None 6.81 6.57 5.81 6.85 6.44 5.9 6.915 6.565 6.345 6.445 6.855 5.71 6.775 6.72 6.735 5.93 6.5 6.57 341.1528723_MZ C12H22O11 Un 1.0 None None None None Putative assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH None None None 9.375 10.12 9.44 9.83 10.21 9.31 9.775 9.47 9.605 9.63 9.375 9.865 10.015 10.08 9.5 10.21 10.53 9.365 341.1572972_MZ C12H22O11 Un 1.0 None None None None Putative assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH None None None 3.205 2.63 5.04 2.55 0.68 7.315 4.62 3.34 2.515 4.085 0.95 0.905 4.12 6.275 1.71 5.07 341.1972713_MZ C12H22O11 Un 1.0 None None None None Putative assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH None None None 5.56 2.55 4.0 3.64 9.68 5.685 5.465 2.05 6.055 1.31 4.46 6.335 7.155 341.2097192_MZ C12H22O11 Un 1.0 None None None None Putative assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH None None None 4.08 4.08 3.78 4.06 3.65 3.75 4.59 3.825 4.32 4.025 3.835 4.425 4.09 3.595 3.34 4.74 4.24 4.14 341.2289373_MZ C12H22O11_circa Un 1.0 None None None None Provisional assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH None None None 6.415 5.635 5.485 5.44 6.16 7.09 6.12 6.145 6.7 5.95 6.045 6.05 5.885 5.565 5.705 7.045 7.02 6.12 341.2398576_MZ C12H22O11_circa Un 1.0 None None None None Provisional assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH None None None 4.17 4.615 5.02 5.33 4.695 5.95 5.075 5.305 6.605 5.59 5.69 4.485 3.56 4.89 4.75 6.44 7.6 6.245 341.2419791_MZ C12H22O11_circa Un 1.0 None None None None Provisional assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH None None None 2.62 3.45 0.74 0.37 2.865 3.64 2.21 3.59 4.88 4.01 3.45 1.96 2.79 1.91 1.97 3.735 4.57 3.865 341.2456022_MZ C12H22O11_circa Un 1.0 None None None None Provisional assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH None None None 10.25 9.545 9.45 9.55 9.59 10.75 10.29 10.36 10.62 9.965 10.13 9.55 9.67 9.955 9.78 10.63 10.73 10.23 342.0572786_MZ C12H22O11_circa Un 1.0 None None None None Provisional assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH None None None 6.53 1.07 7.445 5.39 1.43 6.37 6.38 7.485 1.905 5.81 3.61 1.05 2.25 6.995 0.18 4.535 342.1149278_MZ C12H26O7P2_circa Un 1.0 None None None None Provisional assignment. The glycosylation of asparagine residues in proteins is known to occur by transfer from a dolichyl diphosphate oligosaccharide containing glucose. The addition of all three glucoses to the dolichyl diphosphate oligosaccharide occur with dolichyl phosphate glucose as donor.(http://www.blackwell-synergy.com/links/doi/10.1111/j.1432-1033.1980.tb04498.x/abs/). Dolichyl diphosphate None None None 6.9 7.625 7.57 8.18 7.47 8.88 7.47 8.165 7.29 7.075 7.455 8.555 7.39 7.88 7.79 6.495 7.16 7.6 342.1506308_MZ C12H26O7P2_circa Un 1.0 None None None None Provisional assignment. The glycosylation of asparagine residues in proteins is known to occur by transfer from a dolichyl diphosphate oligosaccharide containing glucose. The addition of all three glucoses to the dolichyl diphosphate oligosaccharide occur with dolichyl phosphate glucose as donor.(http://www.blackwell-synergy.com/links/doi/10.1111/j.1432-1033.1980.tb04498.x/abs/). Dolichyl diphosphate None None None 5.49 7.055 4.095 5.53 7.9 7.46 4.66 5.97 4.61 6.345 5.315 7.435 8.52 4.89 3.865 7.32 7.65 5.61 342.2004126_MZ C12H26O7P2_circa Un 1.0 None None None None Provisional assignment. The glycosylation of asparagine residues in proteins is known to occur by transfer from a dolichyl diphosphate oligosaccharide containing glucose. The addition of all three glucoses to the dolichyl diphosphate oligosaccharide occur with dolichyl phosphate glucose as donor.(http://www.blackwell-synergy.com/links/doi/10.1111/j.1432-1033.1980.tb04498.x/abs/). Dolichyl diphosphate None None None 7.105 5.75 6.455 7.02 7.455 6.88 6.985 7.56 7.46 5.035 6.175 6.515 6.7 7.91 6.985 6.51 6.08 342.2358008_MZ C12H26O7P2_circa Un 1.0 None None None None Provisional assignment. The glycosylation of asparagine residues in proteins is known to occur by transfer from a dolichyl diphosphate oligosaccharide containing glucose. The addition of all three glucoses to the dolichyl diphosphate oligosaccharide occur with dolichyl phosphate glucose as donor.(http://www.blackwell-synergy.com/links/doi/10.1111/j.1432-1033.1980.tb04498.x/abs/). Dolichyl diphosphate None None None 1.15 0.02 1.23 1.75 2.72 5.3 1.17 3.395 2.72 2.21 0.08 3.135 3.355 2.43 1.24 3.965 342.2362493_MZ C12H26O7P2_circa Un 1.0 None None None None Provisional assignment. The glycosylation of asparagine residues in proteins is known to occur by transfer from a dolichyl diphosphate oligosaccharide containing glucose. The addition of all three glucoses to the dolichyl diphosphate oligosaccharide occur with dolichyl phosphate glucose as donor.(http://www.blackwell-synergy.com/links/doi/10.1111/j.1432-1033.1980.tb04498.x/abs/). Dolichyl diphosphate None None None 3.695 0.75 5.865 4.74 2.635 4.14 6.65 6.01 4.645 4.1 5.335 0.53 2.01 4.565 4.955 4.435 0.02 5.955 342.2496189_MZ C12H26O7P2_circa Un 1.0 None None None None Provisional assignment. The glycosylation of asparagine residues in proteins is known to occur by transfer from a dolichyl diphosphate oligosaccharide containing glucose. The addition of all three glucoses to the dolichyl diphosphate oligosaccharide occur with dolichyl phosphate glucose as donor.(http://www.blackwell-synergy.com/links/doi/10.1111/j.1432-1033.1980.tb04498.x/abs/). Dolichyl diphosphate None None None 6.48 6.73 5.26 6.15 6.77 7.41 5.905 6.63 7.38 6.715 6.65 7.005 7.235 6.215 6.095 8.195 7.12 6.61 343.0524211_MZ C12H26O7P2 Un 1.0 None None None None Putative assignment. The glycosylation of asparagine residues in proteins is known to occur by transfer from a dolichyl diphosphate oligosaccharide containing glucose. The addition of all three glucoses to the dolichyl diphosphate oligosaccharide occur with dolichyl phosphate glucose as donor.(http://www.blackwell-synergy.com/links/doi/10.1111/j.1432-1033.1980.tb04498.x/abs/). Dolichyl diphosphate None None None 7.305 6.865 3.225 5.05 4.915 6.77 5.14 5.985 5.92 5.73 5.915 7.925 4.325 5.295 3.83 7.945 3.15 5.35 343.1173142_MZ C12H26O7P2 Un 1.0 None None None None The glycosylation of asparagine residues in proteins is known to occur by transfer from a dolichyl diphosphate oligosaccharide containing glucose. The addition of all three glucoses to the dolichyl diphosphate oligosaccharide occur with dolichyl phosphate glucose as donor.(http://www.blackwell-synergy.com/links/doi/10.1111/j.1432-1033.1980.tb04498.x/abs/). Dolichyl diphosphate None None None 4.33 1.86 2.8 5.925 7.1 2.24 343.1917193_MZ C21H28O4 Un 1.0 None None None None 11-Dehydrocorticosterone or Formebolone or 19-Oxo-deoxycorticosterone 11-Dehydro-Corticosterone; 11-Dehydrocorticosteron; 11-Dehydrocorticosterone; 11-Oxo-11-deoxycorticosterone; 11-Oxocorticosterone; 17-(1-Keto-2-Hydroxyethyl)-D4-androsten-3; 11-dione; 17-Deoxycortisone; 21-Hydroxypregn-4-ene-3; 11; 20-trione; 21-Hydroxypregn-4-ene-3; 11-20-trione; 4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnene-21-ol-3; 11; 20-trione; Dehydrocorticosterone; Dehydrocortocicosterone; Kendall'S compound A None None None 6.435 7.115 7.3 7.67 6.17 5.95 6.67 7.04 6.925 6.86 7.155 6.36 6.94 5.815 6.875 5.28 5.43 6.465 343.2124667_MZ C21H28O4 Un 1.0 None None None None 11-Dehydrocorticosterone or Formebolone or 19-Oxo-deoxycorticosterone 11-Dehydro-Corticosterone; 11-Dehydrocorticosteron; 11-Dehydrocorticosterone; 11-Oxo-11-deoxycorticosterone; 11-Oxocorticosterone; 17-(1-Keto-2-Hydroxyethyl)-D4-androsten-3; 11-dione; 17-Deoxycortisone; 21-Hydroxypregn-4-ene-3; 11; 20-trione; 21-Hydroxypregn-4-ene-3; 11-20-trione; 4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnene-21-ol-3; 11; 20-trione; Dehydrocorticosterone; Dehydrocortocicosterone; Kendall'S compound A None None None 10.97 10.345 10.905 10.53 9.27 8.22 13.08 11.47 10.765 9.9 11.73 9.035 8.46 10.855 12.56 5.705 9.39 12.075 343.2126095_MZ C21H28O4 Un 1.0 None None None None 11-Dehydrocorticosterone or Formebolone or 19-Oxo-deoxycorticosterone 11-Dehydro-Corticosterone; 11-Dehydrocorticosteron; 11-Dehydrocorticosterone; 11-Oxo-11-deoxycorticosterone; 11-Oxocorticosterone; 17-(1-Keto-2-Hydroxyethyl)-D4-androsten-3; 11-dione; 17-Deoxycortisone; 21-Hydroxypregn-4-ene-3; 11; 20-trione; 21-Hydroxypregn-4-ene-3; 11-20-trione; 4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnene-21-ol-3; 11; 20-trione; Dehydrocorticosterone; Dehydrocortocicosterone; Kendall'S compound A None None None 8.935 8.875 8.96 8.66 7.55 6.92 11.14 9.61 9.115 8.56 9.825 7.265 6.87 9.055 10.515 5.275 8.06 10.005 343.9949266_MZ C21H28O4_circa Un 1.0 None None None None Provisional assignment. 11-Dehydrocorticosterone or Formebolone or 19-Oxo-deoxycorticosterone 11-Dehydro-Corticosterone; 11-Dehydrocorticosteron; 11-Dehydrocorticosterone; 11-Oxo-11-deoxycorticosterone; 11-Oxocorticosterone; 17-(1-Keto-2-Hydroxyethyl)-D4-androsten-3; 11-dione; 17-Deoxycortisone; 21-Hydroxypregn-4-ene-3; 11; 20-trione; 21-Hydroxypregn-4-ene-3; 11-20-trione; 4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnene-21-ol-3; 11; 20-trione; Dehydrocorticosterone; Dehydrocortocicosterone; Kendall'S compound A None None None 3.585 2.91 4.67 3.5 3.08 3.02 2.44 2.97 5.25 344.1812023_MZ C21H28O4_circa Un 1.0 None None None None Provisional assignment. 11-Dehydrocorticosterone or Formebolone or 19-Oxo-deoxycorticosterone 11-Dehydro-Corticosterone; 11-Dehydrocorticosteron; 11-Dehydrocorticosterone; 11-Oxo-11-deoxycorticosterone; 11-Oxocorticosterone; 17-(1-Keto-2-Hydroxyethyl)-D4-androsten-3; 11-dione; 17-Deoxycortisone; 21-Hydroxypregn-4-ene-3; 11; 20-trione; 21-Hydroxypregn-4-ene-3; 11-20-trione; 4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnen-21-ol-3; 11; 20-trione; D4-Pregnene-21-ol-3; 11; 20-trione; Dehydrocorticosterone; Dehydrocortocicosterone; Kendall'S compound A None None None 5.205 3.735 7.265 4.83 5.575 5.76 6.175 5.545 5.04 5.03 5.345 6.86 5.945 5.685 5.24 7.155 4.92 6.17 345.1331663_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 5.87 6.14 7.02 6.85 6.355 4.6 5.035 5.75 5.025 9.27 9.28 6.22 7.02 4.835 6.335 5.675 7.06 6.265 345.1430869_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 7.63 8.975 7.145 8.53 7.94 7.21 7.31 7.5 7.35 7.915 7.645 7.375 8.655 8.35 7.475 7.325 8.95 7.83 345.1621722_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 5.51 6.08 4.28 5.49 6.415 5.33 5.13 5.51 5.455 5.4 5.265 6.16 6.055 6.06 5.32 6.48 5.82 5.065 345.1800660_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 5.885 7.395 7.165 6.69 6.655 9.72 6.695 6.4 6.57 7.385 6.935 8.735 8.115 6.805 7.05 6.03 6.39 7.285 345.1933124_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 2.83 3.49 7.24 3.055 4.67 4.495 2.38 4.115 4.605 345.2013770_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 4.88 5.61 5.265 4.17 5.32 4.17 5.535 5.02 5.29 5.18 4.975 4.18 4.335 5.295 5.21 5.27 5.8 5.26 345.2026474_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 9.775 9.755 10.315 9.83 10.29 9.67 10.545 9.93 10.165 9.935 9.74 9.335 9.52 10.105 9.855 10.21 10.23 9.7 345.2281257_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 9.305 7.88 9.245 8.1 6.49 4.09 11.985 9.875 9.04 7.84 9.885 6.73 5.91 8.945 10.655 2.7 7.24 10.405 345.2282892_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 9.23 9.57 8.56 9.76 7.565 7.4 10.57 10.185 8.84 8.025 10.505 8.52 7.29 7.79 10.17 6.385 7.76 10.075 345.2370958_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 6.39 6.575 6.905 6.67 5.735 6.68 7.775 6.905 7.375 6.605 6.68 5.745 5.775 6.935 7.19 4.805 5.62 5.405 345.2425391_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 12.305 11.98 11.835 11.92 12.35 13.27 12.0 12.305 12.38 12.065 12.4 12.09 12.29 12.2 11.975 13.195 12.15 12.065 346.1160027_MZ C10H14N5O7P Un 1.0 None None None None Putative assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 6.72 6.94 5.16 7.14 5.665 5.33 6.975 7.255 6.37 5.4 8.085 5.18 5.36 346.1621351_MZ C10H14N5O7P Un 1.0 None None None None Putative assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 0.99 0.49 0.39 0.19 0.25 0.18 346.1704822_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 4.06 3.685 4.95 4.7 3.935 5.7 5.35 5.335 5.18 5.025 4.14 5.19 5.235 4.52 5.21 5.33 4.635 346.1794583_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 5.685 6.175 8.85 5.84 4.485 5.35 6.935 6.905 5.47 5.44 5.69 5.905 5.725 5.175 7.88 2.735 3.82 6.18 346.1829708_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 6.7 7.22 6.645 6.95 6.315 6.0 8.65 7.74 7.83 7.46 7.47 6.16 6.995 7.48 7.495 5.16 6.86 8.345 346.1889272_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 4.055 4.785 2.96 5.07 3.555 4.62 4.795 5.28 5.46 4.58 5.36 4.875 4.735 4.25 5.94 3.335 3.57 6.525 346.1956264_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 3.955 4.265 2.7 2.07 4.32 3.12 1.48 3.195 4.83 4.84 3.76 3.88 3.765 3.315 5.285 2.725 3.94 6.565 346.2574743_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 4.575 6.24 6.46 2.56 2.46 1.12 9.965 5.48 8.89 5.27 7.79 6.29 4.96 6.725 4.92 3.705 6.18 7.69 347.1138392_MZ C10H13N4O8P Un 1.0 None None None None Putative assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 6.795 6.025 2.12 7.465 5.68 4.04 2.57 5.33 4.56 4.365 4.79 7.99 4.08 4.44 6.22 7.1 3.595 347.1348773_MZ C10H13N4O8P Un 1.0 None None None None Putative assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 4.405 6.02 5.17 4.85 5.675 5.9 5.025 4.845 4.24 5.64 5.24 6.25 6.035 5.36 5.21 5.34 5.92 5.78 347.1483148_MZ C10H13N4O8P_circa Un 1.0 None None None None Provisional assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 3.73 4.905 4.37 5.94 5.11 4.39 4.465 4.925 4.445 4.695 4.94 5.26 5.44 4.51 5.415 4.53 5.03 4.91 347.1574339_MZ C10H13N4O8P_circa Un 1.0 None None None None Provisional assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 6.205 7.49 6.115 7.6 6.735 5.22 6.92 6.82 6.785 7.06 6.56 6.515 7.61 7.295 7.02 6.605 7.96 6.825 347.1588168_MZ C10H13N4O8P_circa Un 1.0 None None None None Provisional assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 5.96 6.865 6.195 6.91 6.845 6.24 6.735 6.4 6.285 6.64 6.645 6.09 6.34 6.835 6.635 6.695 7.21 6.485 347.1597859_MZ C10H13N4O8P_circa Un 1.0 None None None None Provisional assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 8.995 9.595 8.06 9.62 9.4 8.57 8.885 8.79 8.72 8.995 8.84 8.905 9.495 9.205 8.96 8.895 9.82 8.905 347.1828472_MZ C10H13N4O8P_circa Un 1.0 None None None None Provisional assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 5.37 5.24 4.995 4.89 4.97 2.56 4.88 4.765 4.535 5.14 4.825 4.72 4.035 5.31 5.22 5.42 5.16 4.675 347.1892807_MZ C10H13N4O8P_circa Un 1.0 None None None None Provisional assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 6.035 6.405 6.425 6.52 6.035 5.87 6.575 6.395 6.5 6.73 6.27 5.96 6.16 6.615 6.51 6.065 6.47 6.265 347.1903479_MZ C10H13N4O8P_circa Un 1.0 None None None None Provisional assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 6.26 6.455 7.005 6.64 5.815 6.16 6.3 6.485 6.36 7.11 6.425 4.94 6.265 6.315 6.52 5.495 6.75 6.635 347.1904643_MZ C10H13N4O8P_circa Un 1.0 None None None None Provisional assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 4.445 5.71 4.095 5.16 5.48 4.09 6.37 5.605 4.86 5.895 5.905 5.98 5.635 6.355 5.965 5.285 5.06 6.155 347.2091959_MZ C10H13N4O8P_circa Un 1.0 None None None None Provisional assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 3.4 5.065 4.4 5.29 3.685 3.87 6.42 5.02 6.06 4.99 5.515 4.28 4.725 5.025 5.265 3.235 5.0 5.64 347.2183432_MZ C10H13N4O8P_circa Un 1.0 None None None None Provisional assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 6.105 6.22 6.785 5.52 5.325 6.35 7.76 5.695 6.87 6.29 6.295 6.13 5.14 6.54 5.52 6.865 6.82 6.195 347.2201358_MZ C10H13N4O8P_circa Un 1.0 None None None None Provisional assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 5.645 6.88 5.305 5.91 7.22 7.13 4.805 5.705 4.625 5.48 4.06 5.54 7.065 7.11 5.26 7.385 8.6 5.24 347.2206811_MZ C10H13N4O8P_circa Un 1.0 None None None None Provisional assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 3.37 2.2 5.57 2.86 7.63 6.21 3.04 2.185 4.64 5.24 4.96 4.68 5.06 4.67 347.2229383_MZ C10H13N4O8P_circa Un 1.0 None None None None Provisional assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 9.91 10.21 9.83 9.81 9.785 10.86 10.36 9.675 9.98 9.48 9.485 9.885 9.95 10.32 9.645 10.495 11.25 9.59 347.2407633_MZ C10H13N4O8P_circa Un 1.0 None None None None Provisional assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 6.095 7.545 6.935 6.7 4.6 5.06 9.2 7.645 7.07 6.77 7.92 5.215 3.15 7.705 8.22 6.645 8.04 8.235 347.2417193_MZ C10H13N4O8P_circa Un 1.0 None None None None Provisional assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 6.58 3.685 3.23 2.55 2.55 9.51 6.91 6.755 3.575 6.935 2.04 6.455 7.67 3.93 7.765 347.2421223_MZ C10H13N4O8P_circa Un 1.0 None None None None Provisional assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 5.315 5.42 4.44 5.52 3.965 8.195 6.06 5.965 3.87 6.64 4.28 2.595 5.895 7.53 4.32 7.02 347.2432311_MZ C10H13N4O8P_circa Un 1.0 None None None None Provisional assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 4.285 3.51 1.38 10.065 7.405 6.605 2.475 6.985 6.34 7.98 8.055 348.1442688_MZ C10H13N4O8P_circa Un 1.0 None None None None Provisional assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 5.505 6.655 4.4 5.39 7.9 8.32 2.48 4.765 3.395 5.465 4.305 7.595 7.65 3.805 4.14 8.235 7.91 4.9 348.1853982_MZ C19H38O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 6.795 6.695 6.66 6.97 5.95 3.88 7.25 7.285 7.23 7.09 6.99 5.755 6.095 7.07 6.915 6.205 6.06 7.155 349.0727387_MZ C19H38O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 4.36 0.79 1.555 3.87 4.18 0.91 4.585 2.46 3.81 2.39 3.09 6.64 3.525 3.685 5.135 1.62 4.17 349.1104030_MZ C19H38O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 7.735 7.55 7.26 7.38 8.05 8.1 7.085 7.28 7.145 7.43 7.05 7.39 7.67 6.81 7.285 7.325 7.18 7.53 349.1661276_MZ C19H38O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 3.185 4.6 2.8 4.36 4.58 3.25 2.745 3.59 2.765 3.39 4.905 4.595 2.055 2.45 4.92 3.635 4.98 4.52 349.1801905_MZ C19H38O4 Un 1.0 None None None None Putative assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 7.26 6.345 6.64 6.11 7.53 7.94 5.795 6.38 6.66 6.145 6.21 7.0 6.63 6.27 6.395 7.095 6.19 6.385 349.2002023_MZ C19H38O4 Un 1.0 None None None None Putative assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 3.78 4.47 3.53 4.69 4.05 1.68 2.12 3.935 3.385 4.585 2.76 3.53 4.285 4.49 6.455 6.19 4.21 349.2007077_MZ C19H38O4 Un 1.0 None None None None Putative assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 5.59 2.19 2.43 4.925 4.47 4.26 3.425 3.535 2.585 4.965 2.66 5.595 6.62 7.34 5.28 7.59 5.285 349.2018057_MZ C19H38O4 Un 1.0 None None None None Putative assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 6.75 4.555 6.25 2.72 6.42 7.16 5.58 5.18 4.205 1.56 6.035 5.695 5.075 5.425 7.46 5.54 6.71 4.84 349.2018159_MZ C19H38O4 Un 1.0 None None None None Putative assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 4.475 3.715 4.125 4.28 3.85 3.08 2.02 5.095 4.46 1.86 3.49 3.53 4.19 4.88 3.52 349.2018567_MZ C19H38O4 Un 1.0 None None None None Putative assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 4.175 4.65 2.23 3.55 5.645 5.44 3.285 3.325 2.605 4.22 4.25 3.46 4.655 3.81 5.94 6.06 5.23 349.2019239_MZ C19H38O4 Un 1.0 None None None None Putative assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 6.68 6.265 4.43 5.76 8.68 6.14 6.46 3.34 3.6 3.885 6.145 3.845 5.81 4.485 4.395 7.61 6.535 349.2021070_MZ C19H38O4 Un 1.0 None None None None Putative assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 2.67 0.98 4.86 1.96 6.325 4.46 349.2021238_MZ C19H38O4 Un 1.0 None None None None Putative assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 6.73 6.17 6.22 5.51 6.605 6.39 5.315 5.95 5.315 4.47 5.585 5.605 5.045 6.36 6.65 5.42 6.92 5.905 349.2021761_MZ C19H38O4 Un 1.0 None None None None Putative assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 2.745 4.98 0.34 1.27 3.82 6.28 1.84 2.15 1.955 2.895 0.91 3.57 4.44 4.645 5.25 6.08 4.125 349.2358094_MZ C19H38O4 Un 1.0 None None None None Putative assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 3.03 4.9 4.7 5.01 6.235 6.68 4.19 3.23 2.71 5.99 3.405 5.6 6.3 5.67 349.2378028_MZ C19H38O4 Un 1.0 None None None None Putative assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 3.18 5.05 3.02 2.33 4.1 1.7 4.115 4.37 4.235 4.79 4.6 2.835 3.11 6.77 5.875 349.2387775_MZ C19H38O4 Un 1.0 None None None None Putative assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 7.26 6.315 3.56 1.84 8.34 6.28 6.005 5.935 4.705 5.305 3.23 4.64 5.47 6.47 8.3 7.27 350.1092889_MZ C19H38O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 0.05 5.815 1.46 0.02 5.46 0.0 5.67 6.5 0.11 0.83 1.34 1.96 2.735 350.1094252_MZ C19H38O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 7.94 6.04 7.135 3.0 2.81 5.78 5.765 351.0549816_MZ C18H24O5S Un 1.0 None None None None Putative assignment. The estrogen patch is a delivery system for estradiol used as hormone replacement therapy to treat the symptoms of menopause, such as hot flashes and vaginal dryness, and to prevent osteoporosis. Originally marketed as Vivelle(Novartis), it was discontinued in 2003 and reintroduced in a smaller form as Vivelle-Dot. Although the estrogen is given transdermally rather than in the standard oral tablets, the estrogen patch carries similar risks and benefits as more conventional forms of estrogen-only hormone replacement therapy. 1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulfate; 1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulphate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulfate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulphate; Alora; BEDOs; beta-Estradiol 3-sulfate; beta-Estradiol 3-sulphate; Climara; Esclim; Estrace; Estraderm; Estradiol; Estring; Estrogel; Fempatch; Gynodiol; Innofem; Menostar; Vagifem; Vivelle None None None 6.085 2.1 7.12 4.25 4.87 6.275 1.03 4.225 1.76 351.0582954_MZ C18H24O5S Un 1.0 None None None None Putative assignment. The estrogen patch is a delivery system for estradiol used as hormone replacement therapy to treat the symptoms of menopause, such as hot flashes and vaginal dryness, and to prevent osteoporosis. Originally marketed as Vivelle(Novartis), it was discontinued in 2003 and reintroduced in a smaller form as Vivelle-Dot. Although the estrogen is given transdermally rather than in the standard oral tablets, the estrogen patch carries similar risks and benefits as more conventional forms of estrogen-only hormone replacement therapy. 1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulfate; 1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulphate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulfate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulphate; Alora; BEDOs; beta-Estradiol 3-sulfate; beta-Estradiol 3-sulphate; Climara; Esclim; Estrace; Estraderm; Estradiol; Estring; Estrogel; Fempatch; Gynodiol; Innofem; Menostar; Vagifem; Vivelle None None None 3.18 2.65 2.965 1.69 2.485 2.59 0.525 1.925 1.625 1.25 2.27 2.1 2.14 351.0854623_MZ C18H24O5S Un 1.0 None None None None Putative assignment. The estrogen patch is a delivery system for estradiol used as hormone replacement therapy to treat the symptoms of menopause, such as hot flashes and vaginal dryness, and to prevent osteoporosis. Originally marketed as Vivelle(Novartis), it was discontinued in 2003 and reintroduced in a smaller form as Vivelle-Dot. Although the estrogen is given transdermally rather than in the standard oral tablets, the estrogen patch carries similar risks and benefits as more conventional forms of estrogen-only hormone replacement therapy. 1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulfate; 1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulphate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulfate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulphate; Alora; BEDOs; beta-Estradiol 3-sulfate; beta-Estradiol 3-sulphate; Climara; Esclim; Estrace; Estraderm; Estradiol; Estring; Estrogel; Fempatch; Gynodiol; Innofem; Menostar; Vagifem; Vivelle None None None 6.75 7.61 5.705 7.67 7.05 6.44 7.005 6.985 6.66 6.225 7.77 5.89 6.465 6.34 7.84 6.34 6.34 7.61 351.0870874_MZ C18H24O5S Un 1.0 None None None None Putative assignment. The estrogen patch is a delivery system for estradiol used as hormone replacement therapy to treat the symptoms of menopause, such as hot flashes and vaginal dryness, and to prevent osteoporosis. Originally marketed as Vivelle(Novartis), it was discontinued in 2003 and reintroduced in a smaller form as Vivelle-Dot. Although the estrogen is given transdermally rather than in the standard oral tablets, the estrogen patch carries similar risks and benefits as more conventional forms of estrogen-only hormone replacement therapy. 1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulfate; 1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulphate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulfate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulphate; Alora; BEDOs; beta-Estradiol 3-sulfate; beta-Estradiol 3-sulphate; Climara; Esclim; Estrace; Estraderm; Estradiol; Estring; Estrogel; Fempatch; Gynodiol; Innofem; Menostar; Vagifem; Vivelle None None None 7.49 8.075 5.635 7.47 8.305 7.68 6.235 6.095 6.785 7.02 7.48 7.385 7.415 6.27 6.25 6.7 7.46 6.555 351.1324313_MZ C18H24O5S Un 1.0 None None None None The estrogen patch is a delivery system for estradiol used as hormone replacement therapy to treat the symptoms of menopause, such as hot flashes and vaginal dryness, and to prevent osteoporosis. Originally marketed as Vivelle(Novartis), it was discontinued in 2003 and reintroduced in a smaller form as Vivelle-Dot. Although the estrogen is given transdermally rather than in the standard oral tablets, the estrogen patch carries similar risks and benefits as more conventional forms of estrogen-only hormone replacement therapy. 1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulfate; 1; 3; 5[10]-Estratriene-3; 17beta-diol 3-sulphate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulfate; 3; 17beta-dihydroxy-1; 3; 5[10]-estratriene 3-sulphate; Alora; BEDOs; beta-Estradiol 3-sulfate; beta-Estradiol 3-sulphate; Climara; Esclim; Estrace; Estraderm; Estradiol; Estring; Estrogel; Fempatch; Gynodiol; Innofem; Menostar; Vagifem; Vivelle None None None 5.655 5.565 8.32 5.54 6.3 7.34 8.005 7.52 5.89 5.0 7.46 6.26 6.175 7.53 8.005 7.295 7.19 7.27 351.2070086_MZ C20H28O4 Un 1.0 None None None None Carnosic acid or 11b-Hydroxyprogesterone (11beta)-11-hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxyprogesterone; 11b-Hydroxyprogesterone; 11beta-hydroxypregn-4-ene-3; 20-dione; 11beta-Hydroxyprogesterone; 21-Deoxycorticosterone None None None 5.205 5.805 4.66 4.77 4.735 7.37 5.11 4.685 4.825 4.85 4.86 4.46 5.905 5.61 4.99 6.69 6.28 4.735 351.2079588_MZ C20H28O4 Un 1.0 None None None None Carnosic acid or 11b-Hydroxyprogesterone (11beta)-11-hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxyprogesterone; 11b-Hydroxyprogesterone; 11beta-hydroxypregn-4-ene-3; 20-dione; 11beta-Hydroxyprogesterone; 21-Deoxycorticosterone None None None 5.485 6.55 5.285 6.06 6.875 7.01 6.195 6.075 6.19 6.29 6.3 5.49 7.32 6.89 6.655 7.4 7.59 6.315 351.2151122_MZ C20H28O4 Un 1.0 None None None None Carnosic acid or 11b-Hydroxyprogesterone (11beta)-11-hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxyprogesterone; 11b-Hydroxyprogesterone; 11beta-hydroxypregn-4-ene-3; 20-dione; 11beta-Hydroxyprogesterone; 21-Deoxycorticosterone None None None 4.285 4.37 4.04 4.11 4.81 4.9 4.745 3.07 3.4 4.38 1.89 4.255 4.59 6.37 5.485 351.2175753_MZ C20H28O4 Un 1.0 None None None None Carnosic acid or 11b-Hydroxyprogesterone (11beta)-11-hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxyprogesterone; 11b-Hydroxyprogesterone; 11beta-hydroxypregn-4-ene-3; 20-dione; 11beta-Hydroxyprogesterone; 21-Deoxycorticosterone None None None 2.87 4.03 4.53 3.21 4.36 2.685 5.67 2.16 6.98 7.09 3.49 351.2179954_MZ C20H28O4 Un 1.0 None None None None Carnosic acid or 11b-Hydroxyprogesterone (11beta)-11-hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxypregn-4-ene-3; 20-dione; 11-beta-Hydroxyprogesterone; 11b-Hydroxyprogesterone; 11beta-hydroxypregn-4-ene-3; 20-dione; 11beta-Hydroxyprogesterone; 21-Deoxycorticosterone None None None 0.97 0.92 0.92 1.15 0.385 6.005 2.73 0.29 8.345 6.66 4.08 351.2435542_MZ C21H36O4 Un 1.0 None None None None Monoglyceride with formula C21H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-(6Z; 9Z; 12Z-Octadecatrienoyl)-rac-glycerol; 2-g-Linolenoyl-glycerol; 2-gamma-Linolenoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/18:3); MAG(0:0/18:3n6); MAG(0:0/18:3w6); MAG(18:3); MG(0:0/18:3); MG(0:0/18:3n6); MG(0:0/18:3w6); MG(18:3) None None None 0.52 1.035 1.44 2.86 4.61 1.21 2.94 2.405 2.565 2.78 0.08 1.375 3.37 3.185 3.76 2.18 351.2519954_MZ C21H36O4 Un 1.0 None None None None Monoglyceride with formula C21H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-(6Z; 9Z; 12Z-Octadecatrienoyl)-rac-glycerol; 2-g-Linolenoyl-glycerol; 2-gamma-Linolenoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/18:3); MAG(0:0/18:3n6); MAG(0:0/18:3w6); MAG(18:3); MG(0:0/18:3); MG(0:0/18:3n6); MG(0:0/18:3w6); MG(18:3) None None None 5.74 6.505 6.31 6.68 6.395 6.3 6.145 5.55 4.98 4.225 5.83 5.265 5.24 5.275 6.325 5.76 6.13 5.935 352.1225507_MZ C20H19NO5 Un 1.0 None None None None Protopine is a benzylisoquinoline alkaloid occurring in opium poppies and other plants of the family papaveraceae. It has been found to inhibit histamine H1 receptors and platelet aggregation, and acts as an opioid analgesic. Biflorine; Corydinine; Fumarine; Hypercorine; Macleyine; Protopin None None None 3.26 8.905 2.48 4.73 5.185 0.01 352.1251249_MZ C20H19NO5 Un 1.0 None None None None Protopine is a benzylisoquinoline alkaloid occurring in opium poppies and other plants of the family papaveraceae. It has been found to inhibit histamine H1 receptors and platelet aggregation, and acts as an opioid analgesic. Biflorine; Corydinine; Fumarine; Hypercorine; Macleyine; Protopin None None None 3.38 5.94 4.36 4.06 1.87 1.85 2.425 2.62 2.4 3.255 1.93 352.1513852_MZ C20H19NO5 Un 1.0 None None None None Putative assignment. Protopine is a benzylisoquinoline alkaloid occurring in opium poppies and other plants of the family papaveraceae. It has been found to inhibit histamine H1 receptors and platelet aggregation, and acts as an opioid analgesic. Biflorine; Corydinine; Fumarine; Hypercorine; Macleyine; Protopin None None None 5.985 5.575 6.075 5.94 5.24 5.11 6.45 5.465 5.635 5.785 5.885 4.775 4.945 5.74 7.435 4.225 5.38 5.975 352.1986418_MZ C20H19NO5 Un 1.0 None None None None Putative assignment. Protopine is a benzylisoquinoline alkaloid occurring in opium poppies and other plants of the family papaveraceae. It has been found to inhibit histamine H1 receptors and platelet aggregation, and acts as an opioid analgesic. Biflorine; Corydinine; Fumarine; Hypercorine; Macleyine; Protopin None None None 2.285 0.67 0.92 2.785 3.66 0.1 1.58 1.495 0.02 2.1 2.745 0.695 0.315 2.31 2.59 2.045 353.1014626_MZ C9H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-]. 2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate None None None 7.875 5.295 9.43 6.13 4.145 8.07 9.87 8.885 2.97 4.015 6.97 6.225 1.49 6.35 8.735 6.655 353.1020621_MZ C9H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-]. 2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate None None None 10.46 11.3 10.17 9.13 9.945 10.25 10.295 9.68 8.83 10.11 7.32 5.695 5.55 9.995 8.695 5.44 9.66 7.14 353.1024591_MZ C9H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-]. 2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate None None None 11.11 11.935 10.09 11.71 12.025 11.55 10.075 10.625 10.82 10.915 11.23 10.78 11.75 10.27 10.52 11.185 10.77 10.745 353.1829741_MZ C9H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-]. 2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate None None None 6.095 6.28 6.735 6.14 5.095 4.04 8.815 6.81 7.165 6.845 7.005 5.735 5.745 7.435 7.33 5.275 5.47 7.065 353.2266349_MZ C9H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-]. 2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate None None None 5.57 6.05 4.99 5.97 5.96 6.21 6.87 5.54 6.66 5.89 6.275 6.05 5.475 6.26 5.265 6.145 5.59 5.875 353.2351267_MZ C9H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-]. 2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate None None None 2.005 2.94 1.58 0.3 0.95 0.05 6.49 2.505 6.655 3.115 4.695 5.675 3.01 2.965 2.9 2.75 2.71 3.83 353.2355322_MZ C9H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-]. 2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate None None None 10.495 10.21 11.0 10.11 9.5 9.9 11.185 10.375 10.665 10.41 10.57 10.155 9.64 10.51 11.065 10.3 9.68 10.99 353.2415371_MZ C9H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-]. 2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate None None None 8.96 9.245 8.185 8.78 9.225 9.72 9.115 8.92 9.71 9.175 9.025 9.455 9.135 9.5 8.655 10.405 9.21 8.8 353.2419702_MZ C9H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-]. 2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate None None None 8.795 8.905 8.425 8.61 8.395 9.05 9.14 8.675 9.415 9.245 8.84 9.315 9.0 9.69 8.835 9.93 9.11 8.91 353.2425659_MZ C9H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-]. 2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate None None None 4.405 5.485 1.16 4.93 5.18 6.28 3.58 4.51 5.79 5.0 5.055 4.825 5.44 5.295 3.47 6.325 5.93 4.39 353.2438342_MZ C9H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-]. 2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate None None None 8.395 8.5 6.705 8.42 8.98 10.18 7.78 8.825 9.49 8.76 9.02 8.725 9.29 8.47 7.94 9.275 9.15 8.495 355.0695330_MZ C9H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-]. 2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate None None None 0.745 0.31 0.255 2.77 2.49 0.35 3.63 0.36 1.68 1.685 0.255 2.475 0.06 4.82 0.01 2.32 355.1237039_MZ C11H19N3O7S_circa Un 1.0 None None None None Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 5.29 5.57 5.54 5.65 5.56 5.92 5.54 6.0 4.58 5.85 5.78 5.77 6.22 5.485 4.705 3.285 5.04 5.73 355.1360274_MZ C11H19N3O7S_circa Un 1.0 None None None None Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 6.57 6.485 6.645 6.14 6.98 5.77 7.03 6.59 6.635 6.295 6.29 5.86 5.875 6.365 6.48 5.525 5.84 6.335 355.1520336_MZ C11H19N3O7S_circa Un 1.0 None None None None Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 6.005 7.115 4.235 7.65 6.825 5.74 5.84 6.515 5.545 6.655 6.91 6.845 7.39 6.25 6.825 5.675 6.68 6.65 355.1582891_MZ C11H19N3O7S_circa Un 1.0 None None None None Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 5.745 6.22 6.74 6.45 6.46 8.53 6.675 7.07 5.945 3.86 5.425 4.855 4.895 6.35 6.465 4.48 6.08 6.36 355.1738954_MZ C11H19N3O7S_circa Un 1.0 None None None None Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 5.715 5.86 5.02 3.34 6.075 6.455 4.43 4.68 7.125 355.2081333_MZ C11H19N3O7S_circa Un 1.0 None None None None Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 4.985 4.795 5.215 4.86 4.94 4.68 6.02 5.04 5.44 4.68 4.84 4.59 4.82 5.085 5.425 5.0 4.82 4.935 355.2164983_MZ C11H19N3O7S_circa Un 1.0 None None None None Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 5.53 4.78 4.525 5.8 5.315 5.25 6.74 5.78 6.625 5.37 6.01 4.95 4.77 6.375 5.345 5.495 5.54 5.46 355.2176387_MZ C11H19N3O7S_circa Un 1.0 None None None None Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 6.195 4.97 6.47 5.17 5.31 6.35 6.11 5.82 5.745 5.395 5.73 5.555 4.8 5.525 5.535 6.35 4.66 5.56 355.2185530_MZ C11H19N3O7S_circa Un 1.0 None None None None Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 3.91 2.965 3.515 3.05 3.935 2.41 4.095 4.02 4.26 3.4 3.855 3.695 3.275 3.645 3.09 4.425 3.15 3.285 355.2548171_MZ C11H19N3O7S_circa Un 1.0 None None None None Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 10.725 11.18 11.04 10.51 10.325 11.21 11.2 10.375 11.79 11.545 10.945 11.635 10.58 10.945 10.51 11.395 11.21 10.93 355.2564293_MZ C11H19N3O7S_circa Un 1.0 None None None None Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 5.79 6.09 4.51 4.43 5.94 6.69 6.58 5.095 7.38 5.625 6.295 6.53 4.815 5.76 5.18 7.21 5.32 5.915 355.2591401_MZ C11H19N3O7S_circa Un 1.0 None None None None Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 8.8 9.365 9.065 8.2 8.79 9.29 8.58 8.59 9.7 9.385 8.595 9.365 8.385 9.265 9.295 9.685 8.96 8.675 355.3217099_MZ C11H19N3O7S_circa Un 1.0 None None None None Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 6.595 7.03 5.845 6.41 9.07 5.76 5.205 5.7 6.135 5.755 6.91 6.485 7.555 6.6 6.335 7.03 9.54 7.21 356.1446942_MZ C11H19N3O7S Un 1.0 None None None None Putative assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 6.065 7.345 5.135 7.19 7.49 6.64 5.26 6.555 6.055 6.295 6.555 7.45 7.54 6.155 6.085 6.115 7.02 6.495 356.1461720_MZ C11H19N3O7S Un 1.0 None None None None Putative assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 1.6 3.605 2.68 2.64 1.98 1.18 3.075 3.245 2.56 2.625 2.725 3.83 2.31 356.1520993_MZ C11H19N3O7S Un 1.0 None None None None Putative assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 5.405 7.105 5.1 6.25 8.195 6.25 4.635 5.12 3.585 6.245 6.015 7.205 7.74 5.785 4.315 7.65 7.78 5.895 356.2077233_MZ C11H19N3O7S_circa Un 1.0 None None None None Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 1.85 8.075 2.5 4.89 1.62 3.45 3.215 5.15 4.985 356.2110879_MZ C11H19N3O7S_circa Un 1.0 None None None None Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 4.61 6.115 1.07 4.94 5.93 2.91 5.935 4.54 7.415 5.26 5.37 5.43 5.1 5.655 5.435 3.345 5.13 5.455 356.2147298_MZ C11H19N3O7S_circa Un 1.0 None None None None Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 5.845 5.56 5.67 5.85 5.385 6.79 7.285 6.74 7.5 7.045 6.865 5.085 5.245 6.81 7.18 6.11 6.03 6.68 356.2151107_MZ C11H19N3O7S_circa Un 1.0 None None None None Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 7.585 4.575 5.915 6.94 7.645 0.74 7.675 7.685 7.515 8.085 5.66 6.455 7.06 7.015 8.28 7.095 7.11 7.35 357.0799767_MZ C14H19N2O7P Un 1.0 None None None None N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole (or alpha-ribazole-5'-Phosphate) is an intermediate in Riboflavin metabolism. In particular, alpha-Ribazole 5'-phosphate is converted from Dimethylbenzimidazole via the enzyme nicotinate-nucleotide-dimethylbenzimidazole. phosphoribosyltransferase (EC 2.4.2.21). It is then converted to alpha-Ribazole via the enzyme (EC 3.1.3.-). alpha-Ribazole 5'-phosphate; alpha-Ribazole-5'-P; alpha-Ribazole-5'-PO4; N1-(5-Phospho-alpha-D-ribosyl)-5; 6-dimethylbenzimidazole; N1-(5-Phospho-alpha-delta-ribosyl)-5; 6-dimethylbenzimidazole None None None 7.79 6.105 7.965 4.89 3.92 8.64 6.845 6.44 6.97 7.47 5.815 9.485 6.195 5.285 7.1 8.585 6.62 6.825 357.1611323_MZ C21H26O5 Un 1.0 None None None None Malabaricone C is an antimicrobial resorcinol found in nutmeg, the dried seed covers of Myristica fragrans and Myristica malabarica (rampatri). This Compound exhibits strong antifungal and antibacterial activity. (PMID 1955885, 10501006). Malabaricone C a diarylnonanoid, shows strong scavenging activity. (PMID 16104820). Malabaricone c None None None 4.64 5.98 5.865 5.86 5.105 4.07 6.385 5.935 5.7 5.5 5.85 4.51 5.24 5.745 5.87 3.51 4.81 5.895 357.1611728_MZ C21H26O5 Un 1.0 None None None None Malabaricone C is an antimicrobial resorcinol found in nutmeg, the dried seed covers of Myristica fragrans and Myristica malabarica (rampatri). This Compound exhibits strong antifungal and antibacterial activity. (PMID 1955885, 10501006). Malabaricone C a diarylnonanoid, shows strong scavenging activity. (PMID 16104820). Malabaricone c None None None 7.315 7.515 6.96 6.49 7.655 7.41 8.37 7.715 7.79 7.965 7.795 6.6 7.655 8.135 7.755 7.77 7.69 7.785 357.1748139_MZ C21H26O5 Un 1.0 None None None None Malabaricone C is an antimicrobial resorcinol found in nutmeg, the dried seed covers of Myristica fragrans and Myristica malabarica (rampatri). This Compound exhibits strong antifungal and antibacterial activity. (PMID 1955885, 10501006). Malabaricone C a diarylnonanoid, shows strong scavenging activity. (PMID 16104820). Malabaricone c None None None 6.845 6.855 5.845 7.37 9.49 8.175 7.385 7.855 8.775 4.07 2.195 8.95 10.7 4.01 9.44 357.2344946_MZ C20H38O5 Un 1.0 None None None None 13,14-Dihydro PGF-1alpha is a prostanoid. Prostanoids is a term that collectively describes prostaglandins, prostacyclines and thromboxanes. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 16986207). 13; 14-Dihydro PGF-1a; 13; 14-Dihydro PGF-1alpha None None None 7.96 7.665 7.295 7.27 7.975 7.17 8.065 7.725 9.245 8.19 7.815 7.55 8.73 7.905 7.895 9.17 8.47 7.765 357.2404464_MZ C20H38O5 Un 1.0 None None None None 13,14-Dihydro PGF-1alpha is a prostanoid. Prostanoids is a term that collectively describes prostaglandins, prostacyclines and thromboxanes. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 16986207). 13; 14-Dihydro PGF-1a; 13; 14-Dihydro PGF-1alpha None None None 10.11 9.295 10.035 8.92 9.825 10.44 9.3 9.395 11.1495 10.345 9.41 9.96 10.765 9.14 9.68 11.325 9.85 9.225 358.1167487_MZ C16H21NO7 Un 1.0 None None None None 5-Hydroxytryptophol glucuronide (GTOL) is the major excretion form of 5-hydroxytryptophol (5-HTOL), a minor serotonin metabolite under normal conditions. Because the concentration of 5-HTOL is markedly increased following consumption of alcohol, measurement of 5-HTOL is used as a sensitive biomarker for detection of recent alcohol intake. PMID: 15664340. 5-Hydroxytryptophol glucuronide provided higher diagnostic specificity and sensitivity than 5-hydroxytryptophol. PMID: 17112495. 5 Hydroxytryptophol glucuronide None None None 4.93 6.06 7.295 5.23 5.97 4.83 6.465 5.365 5.015 5.78 6.145 6.71 6.685 5.525 5.755 6.515 6.07 6.17 358.1314243_MZ C16H21NO7 Un 1.0 None None None None 5-Hydroxytryptophol glucuronide (GTOL) is the major excretion form of 5-hydroxytryptophol (5-HTOL), a minor serotonin metabolite under normal conditions. Because the concentration of 5-HTOL is markedly increased following consumption of alcohol, measurement of 5-HTOL is used as a sensitive biomarker for detection of recent alcohol intake. PMID: 15664340. 5-Hydroxytryptophol glucuronide provided higher diagnostic specificity and sensitivity than 5-hydroxytryptophol. PMID: 17112495. 5 Hydroxytryptophol glucuronide None None None 7.655 8.675 8.865 8.12 9.735 8.23 7.68 7.7 7.505 8.145 7.885 9.33 9.4 7.66 7.35 9.09 9.15 8.235 358.1907875_MZ C21H27O5 Un 1.0 None None None None 19-hydroxydeoxycorticosterone (19,21-dihydroxy-4-pregnen-3,20-dione), 19-oxo-deoxycorticosterone (21-hydroxy-4-pregnen-3,19,20-trione), and 19-oic-deoxycorticosterone (19-oic-21-hydroxy-4-pregnen-3,20-dione)are formed from precursor deoxycorticosterone by adrenal glands obtained from intact rats and from rats undergoing adrenal regeneration.rat adrenals have the enzymes required to convert deoxycorticosterone to 19-hydroxydeoxycorticosterone, 19-oxo-deoxycorticosterone, and 19-oic-deoxycorticosterone; however, rat adrenals do not convert deoxycorticosterone or any of the oxygenated metabolites to 19-nor-deoxycorticosterone (21-hydroxy-19-nor-4-pregnen-3,20-dione). It is possible, however, that 19-nor-deoxycorticosterone is formed at peripheral sites from the oxygenated deoxycorticosterone precursors. 21-Hydroxy-3; 20-dioxopregn-4-en-19-oate; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid anion None None None 3.76 6.08 3.7 5.26 5.5 2.55 5.005 5.02 5.335 5.52 5.835 5.545 6.07 4.64 5.215 4.11 5.36 5.635 358.2024828_MZ C21H27O5 Un 1.0 None None None None 19-hydroxydeoxycorticosterone (19,21-dihydroxy-4-pregnen-3,20-dione), 19-oxo-deoxycorticosterone (21-hydroxy-4-pregnen-3,19,20-trione), and 19-oic-deoxycorticosterone (19-oic-21-hydroxy-4-pregnen-3,20-dione)are formed from precursor deoxycorticosterone by adrenal glands obtained from intact rats and from rats undergoing adrenal regeneration.rat adrenals have the enzymes required to convert deoxycorticosterone to 19-hydroxydeoxycorticosterone, 19-oxo-deoxycorticosterone, and 19-oic-deoxycorticosterone; however, rat adrenals do not convert deoxycorticosterone or any of the oxygenated metabolites to 19-nor-deoxycorticosterone (21-hydroxy-19-nor-4-pregnen-3,20-dione). It is possible, however, that 19-nor-deoxycorticosterone is formed at peripheral sites from the oxygenated deoxycorticosterone precursors. 21-Hydroxy-3; 20-dioxopregn-4-en-19-oate; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid anion None None None 8.065 8.48 7.315 7.65 8.695 8.32 8.545 7.985 8.65 8.46 8.265 8.77 8.375 8.96 7.87 9.005 9.66 8.435 358.2057912_MZ C21H27O5 Un 1.0 None None None None 19-hydroxydeoxycorticosterone (19,21-dihydroxy-4-pregnen-3,20-dione), 19-oxo-deoxycorticosterone (21-hydroxy-4-pregnen-3,19,20-trione), and 19-oic-deoxycorticosterone (19-oic-21-hydroxy-4-pregnen-3,20-dione)are formed from precursor deoxycorticosterone by adrenal glands obtained from intact rats and from rats undergoing adrenal regeneration.rat adrenals have the enzymes required to convert deoxycorticosterone to 19-hydroxydeoxycorticosterone, 19-oxo-deoxycorticosterone, and 19-oic-deoxycorticosterone; however, rat adrenals do not convert deoxycorticosterone or any of the oxygenated metabolites to 19-nor-deoxycorticosterone (21-hydroxy-19-nor-4-pregnen-3,20-dione). It is possible, however, that 19-nor-deoxycorticosterone is formed at peripheral sites from the oxygenated deoxycorticosterone precursors. 21-Hydroxy-3; 20-dioxopregn-4-en-19-oate; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid anion None None None 2.43 6.905 4.02 3.045 1.32 4.03 2.0 3.21 3.92 5.93 5.33 358.9959037_MZ C15H31N6O4_circa Un 1.0 None None None None Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator. KT(1-3) None None None 0.04 4.12 3.25 3.95 5.51 3.625 5.41 5.29 5.165 2.81 5.66 6.12 4.43 2.82 5.65 5.105 359.1804848_MZ C15H31N6O4_circa Un 1.0 None None None None Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator. KT(1-3) None None None 6.68 6.58 6.33 6.34 7.105 6.08 8.025 6.63 7.135 6.805 6.865 6.475 6.345 7.16 6.61 7.3 7.14 6.85 359.1895908_MZ C15H31N6O4_circa Un 1.0 None None None None Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator. KT(1-3) None None None 6.465 6.545 6.355 5.96 6.54 4.88 8.76 6.845 7.535 6.815 6.895 5.615 6.27 7.465 6.46 6.56 6.94 6.985 359.1895926_MZ C15H31N6O4_circa Un 1.0 None None None None Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator. KT(1-3) None None None 5.855 5.11 4.875 3.7 6.25 5.1 7.67 5.71 6.705 5.92 5.92 5.65 5.58 6.55 5.48 6.145 6.08 6.085 359.1899049_MZ C15H31N6O4_circa Un 1.0 None None None None Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator. KT(1-3) None None None 12.005 11.195 12.055 11.7 7.725 8.15 13.735 12.89 11.63 11.75 12.59 9.0 8.845 12.885 14.835 6.03 10.4 13.455 359.2049982_MZ C15H31N6O4_circa Un 1.0 None None None None Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator. KT(1-3) None None None 4.77 4.79 3.97 4.95 4.06 7.165 5.095 5.315 4.87 6.2 2.61 5.72 6.81 4.1 6.235 359.2154120_MZ C15H31N6O4_circa Un 1.0 None None None None Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator. KT(1-3) None None None 4.6 5.635 7.35 4.38 4.92 8.825 6.04 6.05 5.265 5.785 4.95 5.32 5.685 6.69 5.015 4.03 5.875 359.2186850_MZ C15H31N6O4_circa Un 1.0 None None None None Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator. KT(1-3) None None None 3.41 2.64 6.61 2.47 4.49 3.765 2.74 1.81 3.205 2.55 3.86 359.2554293_MZ C15H31N6O4_circa Un 1.0 None None None None Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator. KT(1-3) None None None 8.755 8.585 6.865 7.2 9.05 9.2 7.425 7.95 10.29 9.135 8.515 8.61 9.97 7.715 8.745 10.38 9.87 8.43 359.2555099_MZ C15H31N6O4_circa Un 1.0 None None None None Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator. KT(1-3) None None None 8.955 8.99 6.96 7.64 9.615 10.34 6.945 8.74 10.125 9.245 9.075 9.28 9.845 8.845 8.595 11.105 10.25 8.965 360.1649744_MZ C21H30O5_circa Un 1.0 None None None None Provisional assignment. Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid None None None 5.32 7.085 4.83 5.12 8.29 7.22 3.7 4.38 5.105 6.02 5.01 7.625 7.8 3.86 4.995 8.315 7.62 5.665 360.2119097_MZ C21H30O5_circa Un 1.0 None None None None Provisional assignment. Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid None None None 3.07 3.455 2.87 3.98 5.48 2.59 2.2 4.18 5.99 4.97 3.71 4.035 5.39 3.5 5.395 1.68 4.49 6.975 360.2215353_MZ C21H30O5_circa Un 1.0 None None None None Provisional assignment. Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid None None None 7.79 7.785 6.985 7.21 8.4 8.93 7.46 7.26 7.885 7.66 7.295 8.32 7.745 8.08 7.06 8.725 9.73 7.51 361.0891188_MZ C21H30O5_circa Un 1.0 None None None None Provisional assignment. Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid None None None 4.785 6.48 3.49 0.37 1.36 2.62 3.26 5.25 3.08 3.3 5.895 1.035 2.115 1.21 5.625 0.5 1.055 361.1069299_MZ C21H30O5 Un 1.0 None None None None Putative assignment. Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid None None None 3.475 6.245 2.52 4.51 4.49 6.165 5.605 3.96 3.94 5.63 4.05 3.895 5.72 6.405 5.36 5.22 5.82 361.1071264_MZ C21H30O5 Un 1.0 None None None None Putative assignment. Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid None None None 4.46 6.21 2.71 4.24 3.47 5.705 3.89 3.075 2.08 4.855 5.34 4.05 5.21 6.31 4.975 4.91 5.535 361.1658893_MZ C21H30O5 Un 1.0 None None None None Putative assignment. Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid None None None 7.975 7.22 7.48 7.35 7.165 8.08 7.605 7.52 7.395 7.205 7.205 7.71 7.195 7.41 7.005 8.105 7.15 7.095 361.1717092_MZ C21H30O5 Un 1.0 None None None None Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid None None None 7.74 7.38 7.37 7.26 7.82 8.21 7.095 7.34 7.51 6.98 7.115 7.905 7.395 7.36 6.97 8.45 8.17 7.035 361.1819190_MZ C21H30O5 Un 1.0 None None None None Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid None None None 3.68 4.085 3.44 4.78 3.97 3.85 3.48 4.405 4.08 4.605 4.855 4.71 5.265 3.595 5.04 2.91 3.68 5.135 361.2229750_MZ C21H30O5 Un 1.0 None None None None Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid None None None 9.14 9.415 8.77 9.35 9.13 8.12 10.645 9.675 9.28 8.645 10.005 7.71 7.93 9.465 10.29 7.385 9.15 10.05 361.2314171_MZ C21H30O5 Un 1.0 None None None None Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid None None None 6.205 6.045 5.975 6.12 6.285 5.28 8.705 6.375 7.86 6.11 6.71 5.685 5.015 6.95 6.125 4.62 5.31 6.73 361.2330374_MZ C21H30O5 Un 1.0 None None None None Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid None None None 7.28 7.42 6.035 6.74 8.33 8.4 6.98 7.635 7.87 7.94 7.78 7.155 8.085 7.7 6.89 9.125 8.14 7.54 361.2365925_MZ C21H30O5 Un 1.0 None None None None Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid None None None 0.14 0.365 0.55 1.32 1.04 0.12 0.1 0.185 362.0707605_MZ C10H14N5O8P Un 1.0 None None None None Guanosine monophosphate or 8-Oxo-dGMP 5'-GMP; E 626; GMP; Guanidine monophosphate; Guanosine 5'-monophosphate; Guanosine 5'-phosphate; Guanosine 5'-phosphorate; Guanosine 5'-phosphoric acid; Guanosine monophosphate; Guanosine-5'-monophosphate; Guanosine-5'-phosphate; Guanosine-phosphate; Guanylate; Guanylic acid None None None 2.77 4.13 1.98 2.46 1.41 1.51 362.1635008_MZ C10H14N5O8P_circa Un 1.0 None None None None Provisional assignment. Guanosine monophosphate or 8-Oxo-dGMP 5'-GMP; E 626; GMP; Guanidine monophosphate; Guanosine 5'-monophosphate; Guanosine 5'-phosphate; Guanosine 5'-phosphorate; Guanosine 5'-phosphoric acid; Guanosine monophosphate; Guanosine-5'-monophosphate; Guanosine-5'-phosphate; Guanosine-phosphate; Guanylate; Guanylic acid None None None 4.97 4.63 4.91 3.66 4.385 4.875 5.52 5.06 5.32 4.685 3.58 4.545 5.57 5.35 3.34 5.88 5.07 362.1875344_MZ C10H14N5O8P_circa Un 1.0 None None None None Provisional assignment. Guanosine monophosphate or 8-Oxo-dGMP 5'-GMP; E 626; GMP; Guanidine monophosphate; Guanosine 5'-monophosphate; Guanosine 5'-phosphate; Guanosine 5'-phosphorate; Guanosine 5'-phosphoric acid; Guanosine monophosphate; Guanosine-5'-monophosphate; Guanosine-5'-phosphate; Guanosine-phosphate; Guanylate; Guanylic acid None None None 2.915 3.75 2.16 5.01 4.27 3.9 4.795 3.82 4.93 3.865 5.365 4.695 3.565 4.45 3.66 2.45 5.565 362.2044293_MZ C10H14N5O8P_circa Un 1.0 None None None None Provisional assignment. Guanosine monophosphate or 8-Oxo-dGMP 5'-GMP; E 626; GMP; Guanidine monophosphate; Guanosine 5'-monophosphate; Guanosine 5'-phosphate; Guanosine 5'-phosphorate; Guanosine 5'-phosphoric acid; Guanosine monophosphate; Guanosine-5'-monophosphate; Guanosine-5'-phosphate; Guanosine-phosphate; Guanylate; Guanylic acid None None None 3.32 4.775 4.5 4.87 1.24 5.7 4.63 4.81 5.145 4.72 1.97 2.735 4.87 4.88 3.48 4.535 362.2271115_MZ C10H14N5O8P_circa Un 1.0 None None None None Provisional assignment. Guanosine monophosphate or 8-Oxo-dGMP 5'-GMP; E 626; GMP; Guanidine monophosphate; Guanosine 5'-monophosphate; Guanosine 5'-phosphate; Guanosine 5'-phosphorate; Guanosine 5'-phosphoric acid; Guanosine monophosphate; Guanosine-5'-monophosphate; Guanosine-5'-phosphate; Guanosine-phosphate; Guanylate; Guanylic acid None None None 0.525 0.2 5.025 0.25 1.38 0.15 0.12 0.49 0.895 1.975 1.685 0.32 1.385 0.13 0.06 363.1421260_MZ C20H28O6 Un 1.0 None None None None Putative assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 6.18 6.93 5.61 7.15 7.65 6.91 5.91 6.68 6.235 6.725 6.395 7.365 6.535 6.655 6.27 4.625 6.74 7.36 363.1459168_MZ C20H28O6 Un 1.0 None None None None 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 5.1 7.13 2.805 7.17 4.715 3.84 5.975 6.775 5.77 5.255 7.15 4.04 4.945 6.75 6.92 5.07 6.17 7.365 363.1531013_MZ C20H28O6 Un 1.0 None None None None 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 3.515 2.86 2.9 2.505 2.29 2.56 3.065 3.44 3.19 2.415 1.76 5.43 363.1544134_MZ C20H28O6 Un 1.0 None None None None 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 6.495 6.44 6.535 5.13 6.73 6.35 6.475 5.88 6.37 6.665 6.005 4.875 5.94 6.725 6.68 6.73 7.05 6.105 363.1593319_MZ C20H28O6 Un 1.0 None None None None 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 4.44 2.45 5.285 4.31 3.52 3.27 7.685 5.785 5.405 3.615 5.38 4.14 2.61 5.975 4.175 3.83 5.525 363.1814622_MZ C20H28O6 Un 1.0 None None None None 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 4.855 6.62 5.315 7.01 5.035 5.48 6.12 6.64 5.275 5.08 6.465 4.43 4.555 6.415 7.32 5.18 5.63 6.895 363.2094720_MZ C20H28O6 Un 1.0 None None None None 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 6.275 6.235 6.645 5.68 6.265 7.22 6.835 6.15 6.75 6.745 6.39 6.58 6.015 7.09 6.255 7.33 6.94 6.25 363.2160264_MZ C20H28O6 Un 1.0 None None None None 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 3.18 5.355 7.015 3.11 4.805 5.72 5.79 4.83 4.305 4.735 2.32 3.605 5.19 5.09 6.905 6.42 5.66 363.2181515_MZ C20H28O6 Un 1.0 None None None None Putative assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 3.3 1.97 3.17 1.86 3.01 1.99 4.41 4.82 5.12 5.6 4.87 363.2185647_MZ C20H28O6 Un 1.0 None None None None Putative assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 6.71 5.895 4.925 3.47 4.75 7.31 7.72 6.885 5.765 5.915 5.69 4.63 4.035 6.535 6.68 7.41 8.15 7.225 363.2222937_MZ C20H28O6 Un 1.0 None None None None Putative assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 3.73 4.465 5.01 3.05 4.89 7.795 5.325 5.0 3.0 4.5 4.19 4.01 5.935 5.27 4.85 6.53 6.095 363.2260069_MZ C20H28O6 Un 1.0 None None None None Putative assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 6.425 6.08 5.425 6.18 6.965 7.55 6.71 6.795 7.055 6.52 6.67 6.355 6.93 6.745 6.13 7.54 7.33 6.525 363.2512168_MZ C20H28O6 Un 1.0 None None None None Putative assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 9.135 9.095 7.175 8.64 9.945 10.94 7.83 9.52 9.705 9.295 9.735 9.34 9.575 9.07 8.315 11.365 9.67 9.02 363.2536638_MZ C20H28O6 Un 1.0 None None None None Putative assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 5.82 4.33 4.73 4.49 5.72 5.955 6.115 5.52 4.71 4.62 4.035 4.86 4.455 6.49 7.84 6.695 364.0868559_MZ C20H28O6_circa Un 1.0 None None None None Provisional assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 2.17 2.135 3.48 2.53 1.56 1.25 2.96 1.75 1.24 3.04 4.83 4.32 364.0871932_MZ C20H28O6_circa Un 1.0 None None None None Provisional assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 2.12 2.7 1.4 2.485 1.39 0.44 1.605 2.365 2.505 1.885 0.98 2.055 1.2 1.33 1.395 364.1249050_MZ C20H28O6_circa Un 1.0 None None None None Provisional assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 5.145 1.88 4.395 2.4 0.69 3.03 364.1249294_MZ C20H28O6_circa Un 1.0 None None None None Provisional assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 3.38 4.215 3.075 0.49 5.31 4.95 5.83 3.06 4.52 364.1854261_MZ C20H28O6_circa Un 1.0 None None None None Provisional assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 2.19 1.47 0.84 1.66 0.87 1.73 3.22 365.1051443_MZ C20H30O6 Un 1.0 None None None None Putative assignment. 20-Carboxyleukotriene B4 or 20-COOH-10,11-dihydro-LTB4 (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioate; (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioic acid; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioate; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioic acid; 20-Carboxy-leukotriene- B4; 20-Carboxy-LTB4; 20-Carboxyleukotriene B4; 20-COOH-Leukotriene B4; 20-COOH-LTB4; 20-Hydroxy-20-oxo-leukotriene B4; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoate; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoic acid; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioate; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioic acid; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioate; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioic acid None None None 7.02 7.18 6.82 7.18 7.7 8.17 5.14 6.3 6.245 7.055 6.8 7.27 6.795 5.85 7.26 6.29 6.6 6.91 365.1362431_MZ C20H30O6 Un 1.0 None None None None Putative assignment. 20-Carboxyleukotriene B4 or 20-COOH-10,11-dihydro-LTB4 (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioate; (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioic acid; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioate; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioic acid; 20-Carboxy-leukotriene- B4; 20-Carboxy-LTB4; 20-Carboxyleukotriene B4; 20-COOH-Leukotriene B4; 20-COOH-LTB4; 20-Hydroxy-20-oxo-leukotriene B4; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoate; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoic acid; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioate; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioic acid; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioate; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioic acid None None None 5.085 6.335 4.45 6.12 7.115 4.98 4.62 4.35 5.135 5.995 5.675 6.7 6.15 5.08 5.265 6.49 6.59 5.745 365.1966988_MZ C20H30O6 Un 1.0 None None None None 20-Carboxyleukotriene B4 or 20-COOH-10,11-dihydro-LTB4 (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioate; (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioic acid; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioate; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioic acid; 20-Carboxy-leukotriene- B4; 20-Carboxy-LTB4; 20-Carboxyleukotriene B4; 20-COOH-Leukotriene B4; 20-COOH-LTB4; 20-Hydroxy-20-oxo-leukotriene B4; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoate; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoic acid; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioate; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioic acid; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioate; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioic acid None None None 3.54 3.01 2.99 1.85 1.22 2.515 2.305 6.335 3.23 5.57 5.29 365.1969504_MZ C20H30O6 Un 1.0 None None None None 20-Carboxyleukotriene B4 or 20-COOH-10,11-dihydro-LTB4 (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioate; (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioic acid; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioate; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioic acid; 20-Carboxy-leukotriene- B4; 20-Carboxy-LTB4; 20-Carboxyleukotriene B4; 20-COOH-Leukotriene B4; 20-COOH-LTB4; 20-Hydroxy-20-oxo-leukotriene B4; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoate; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoic acid; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioate; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioic acid; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioate; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioic acid None None None 4.785 4.165 4.7 3.15 5.97 3.45 4.255 3.605 3.43 3.11 4.61 4.96 5.36 6.23 6.26 365.1974879_MZ C20H30O6 Un 1.0 None None None None 20-Carboxyleukotriene B4 or 20-COOH-10,11-dihydro-LTB4 (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioate; (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioic acid; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioate; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioic acid; 20-Carboxy-leukotriene- B4; 20-Carboxy-LTB4; 20-Carboxyleukotriene B4; 20-COOH-Leukotriene B4; 20-COOH-LTB4; 20-Hydroxy-20-oxo-leukotriene B4; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoate; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoic acid; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioate; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioic acid; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioate; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioic acid None None None 7.43 8.05 6.865 8.19 7.545 7.47 7.715 7.725 7.575 7.835 7.645 7.015 7.54 7.93 7.71 6.995 7.63 7.7 365.2114175_MZ C20H30O6 Un 1.0 None None None None 20-Carboxyleukotriene B4 or 20-COOH-10,11-dihydro-LTB4 (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioate; (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioic acid; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioate; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioic acid; 20-Carboxy-leukotriene- B4; 20-Carboxy-LTB4; 20-Carboxyleukotriene B4; 20-COOH-Leukotriene B4; 20-COOH-LTB4; 20-Hydroxy-20-oxo-leukotriene B4; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoate; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoic acid; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioate; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioic acid; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioate; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioic acid None None None 8.19 7.82 7.92 7.7 7.84 8.38 8.88 8.23 8.495 7.905 8.02 7.81 7.14 8.37 7.975 8.59 8.16 8.22 365.2297882_MZ C21H34O5 Un 1.0 None None None None 3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone 2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol None None None 4.13 5.81 4.895 3.12 3.81 7.32 3.505 6.335 7.005 5.205 6.83 4.365 4.87 5.585 8.245 7.04 8.69 7.35 365.2308141_MZ C21H34O5 Un 1.0 None None None None 3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone 2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol None None None 3.37 4.26 8.4 3.07 4.88 6.22 0.05 4.53 3.765 6.195 2.375 1.76 3.24 5.65 5.73 4.435 8.25 3.99 365.2310574_MZ C21H34O5 Un 1.0 None None None None 3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone 2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol None None None 3.25 4.485 3.905 5.015 2.855 2.95 3.275 365.2314744_MZ C21H34O5 Un 1.0 None None None None 3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone 2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol None None None 5.81 2.005 4.775 1.21 3.295 2.12 6.89 2.49 5.59 2.82 2.8 2.98 3.87 6.6 4.24 3.895 365.2314926_MZ C21H34O5 Un 1.0 None None None None 3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone 2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol None None None 3.08 4.14 5.18 2.19 5.44 0.86 1.01 4.415 1.78 4.71 2.5 3.84 6.96 5.09 365.2316719_MZ C21H34O5 Un 1.0 None None None None 3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone 2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol None None None 6.94 7.72 7.275 5.02 6.955 8.05 7.875 7.52 7.185 6.845 4.145 5.86 7.24 7.765 6.025 7.85 9.72 8.74 365.2321706_MZ C21H34O5 Un 1.0 None None None None 3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone 2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol None None None 4.87 6.64 6.375 4.43 5.37 6.37 4.445 5.545 2.085 5.275 4.475 5.46 3.375 5.785 5.295 3.98 8.96 4.92 365.2322895_MZ C21H34O5 Un 1.0 None None None None 3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone 2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol None None None 5.1 5.575 5.58 1.43 3.085 7.26 2.81 5.705 5.255 5.315 5.495 3.61 4.185 5.82 6.445 6.66 8.11 5.7 365.2323805_MZ C21H34O5 Un 1.0 None None None None 3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone 2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol None None None 8.785 8.395 7.83 6.79 5.895 9.21 7.62 8.435 8.315 7.92 8.005 7.11 6.895 8.355 8.11 9.82 10.03 8.71 365.2324012_MZ C21H34O5 Un 1.0 None None None None 3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone 2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol None None None 2.28 6.265 1.56 2.97 0.44 3.36 4.175 2.45 2.335 4.045 5.07 2.645 365.2324874_MZ C21H34O5 Un 1.0 None None None None 3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone 2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol None None None 6.38 7.19 6.095 5.97 5.89 8.89 3.97 6.44 3.355 4.63 5.07 6.535 4.89 6.195 4.515 7.435 10.08 6.11 365.2335159_MZ C21H34O5 Un 1.0 None None None None 3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone 2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol None None None 3.145 6.23 5.395 2.4 4.64 7.53 2.69 5.63 4.105 6.415 4.32 2.905 4.105 5.37 2.99 6.04 8.87 6.26 366.1046738_MZ C21H34O5_circa Un 1.0 None None None None Provisional assignment. 3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone 2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol None None None 2.59 4.075 1.07 4.09 2.175 3.765 3.3 3.255 3.145 3.535 3.74 2.49 3.845 3.41 1.42 2.7 3.615 366.1146636_MZ C21H34O5_circa Un 1.0 None None None None Provisional assignment. 3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone 2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol None None None 4.475 2.41 5.39 6.74 4.1 5.59 4.99 4.2 5.875 1.11 5.86 366.2083487_MZ C10H13N2O11P_circa Un 1.0 None None None None Provisional assignment. Orotidylic acid (OMP), is a pyrimidine nucleotide which is the last intermediate in the biosynthesis of uridine monophosphate. Decarboxylation by Orotidylate decarboxylase affords Uridine 5'-phosphate which is the route to Uridine and its derivatives de novo and consequently one of the most important processes in nucleic acid synthesis (Dictionary of Organic Compounds). In humans, the enzyme UMP synthase converts OMP into uridine 5'- monophosphate. If UMP synthase is defective, orotic aciduria can result. (Wikipedia). 1; 2; 3; 6-Tetrahydro-2; 6-dioxo-3-(5-O-phosphono-b-D-ribofuranosyl)-4-Pyrimidinecarboxylate; 1; 2; 3; 6-Tetrahydro-2; 6-dioxo-3-(5-O-phosphono-b-D-ribofuranosyl)-4-Pyrimidinecarboxylic acid; 1; 2; 3; 6-Tetrahydro-2; 6-dioxo-3-(5-O-phosphono-beta-delta-ribofuranosyl)-4-Pyrimidinecarboxylate; 1; 2; 3; 6-Tetrahydro-2; 6-dioxo-3-(5-O-phosphono-beta-delta-ribofuranosyl)-4-Pyrimidinecarboxylic acid; 2; 6-Dioxo-3-(5-O-phosphono-beta-D-ribofuranosyl)-1; 2; 3; 6-tetrahydropyrimidine-4-carboxylic acid; 2; 6-Dioxo-3-(5-O-phosphono-beta-delta-ribofuranosyl)-1; 2; 3; 6-tetrahydropyrimidine-4-carboxylic acid; 5'-(Dihydrogen phosphate) 6-carboxy-uridine; 5'-(Dihydrogen phosphate) Orotidine; 5'-OMP; 5'-Phosphate Orotidine; 5-(Dihydrogen phosphate)orotidine; 6-Carboxy-5'-uridylate; 6-Carboxy-5'-uridylic acid; Ometoprim; OMP; Omp (nucleotide); Orotidine 5'-(dihydrogen phosphate); Orotidine 5'-monophosphate; Orotidine 5'-phosphate; Orotidine monophosphate; Orotidine-5'-phosphate; Orotidylate; Orotidylic acid None None None 0.07 1.38 1.12 2.26 3.045 0.05 1.36 2.66 2.015 2.685 1.405 2.395 1.705 2.335 0.04 2.0 1.755 367.0971700_MZ C15H16N4O6 Un 1.0 None None None None Riboflavin reduced is an intermediate in the metabolism of Porphyrin and chlorophyll. It is a substrate for Flavin reductase. 4a; 5-Dihydroriboflavin; 4a; 5-Dihydroriboflavine; 7; 8-Dimethyl-10-(D-ribo-2; 3; 4; 5-tetrahydroxypentyl)-4a; 5-dihydroisoalloxazine; 7; 8-Dimethyl-10-(D-ribo-2; 3; 4; 5-tetrahydroxypentyl)-5; 10-dihydrobenzo[g]pteridine-2; 4(3H; 4aH)-dione; Reduced riboflavin None None None 1.14 2.94 5.45 3.3 0.25 2.15 0.68 1.775 6.06 1.335 2.09 1.8 6.36 4.34 3.0 367.2020469_MZ C20H32O6 Un 1.0 None None None None 19-Hydroxy-PGE2 or 6,15-Diketo,13,14-dihydro-PGF1a or Prostaglandin G2 or 20-Hydroxy-PGE2 or 6-Ketoprostaglandin E1 or 11-Dehydro-thromboxane B2 or Thromboxane B3 or 5(6)-Epoxy Prostaglandin E1 19(R)-Hydroxy-PGE2; 19(R)-Hydroxy-Prostaglandin E2; 19R-19-Hydroxy PGE-2; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoate; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoic acid; Eganoprost None None None 5.045 5.705 5.4 6.2 3.975 4.41 6.3 5.78 5.915 5.765 6.075 4.395 3.76 6.06 6.24 4.62 4.68 5.95 367.2084237_MZ C20H32O6 Un 1.0 None None None None 19-Hydroxy-PGE2 or 6,15-Diketo,13,14-dihydro-PGF1a or Prostaglandin G2 or 20-Hydroxy-PGE2 or 6-Ketoprostaglandin E1 or 11-Dehydro-thromboxane B2 or Thromboxane B3 or 5(6)-Epoxy Prostaglandin E1 19(R)-Hydroxy-PGE2; 19(R)-Hydroxy-Prostaglandin E2; 19R-19-Hydroxy PGE-2; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoate; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoic acid; Eganoprost None None None 12.53 12.44 12.59 12.78 12.08 11.63 13.465 12.455 12.765 12.205 12.63 11.785 11.615 12.49 12.66 11.26 11.73 12.66 367.2114640_MZ C20H32O6 Un 1.0 None None None None 19-Hydroxy-PGE2 or 6,15-Diketo,13,14-dihydro-PGF1a or Prostaglandin G2 or 20-Hydroxy-PGE2 or 6-Ketoprostaglandin E1 or 11-Dehydro-thromboxane B2 or Thromboxane B3 or 5(6)-Epoxy Prostaglandin E1 19(R)-Hydroxy-PGE2; 19(R)-Hydroxy-Prostaglandin E2; 19R-19-Hydroxy PGE-2; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoate; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoic acid; Eganoprost None None None 4.675 5.61 5.915 6.64 5.9 3.04 7.105 6.86 5.575 6.055 6.67 4.04 2.815 6.115 6.68 5.35 5.68 367.2459616_MZ C20H32O6 Un 1.0 None None None None 19-Hydroxy-PGE2 or 6,15-Diketo,13,14-dihydro-PGF1a or Prostaglandin G2 or 20-Hydroxy-PGE2 or 6-Ketoprostaglandin E1 or 11-Dehydro-thromboxane B2 or Thromboxane B3 or 5(6)-Epoxy Prostaglandin E1 19(R)-Hydroxy-PGE2; 19(R)-Hydroxy-Prostaglandin E2; 19R-19-Hydroxy PGE-2; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoate; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoic acid; Eganoprost None None None 3.83 3.16 2.44 3.095 1.41 3.165 1.82 2.205 0.59 0.0 2.035 1.64 3.56 0.77 2.14 367.2463771_MZ C20H32O6 Un 1.0 None None None None 19-Hydroxy-PGE2 or 6,15-Diketo,13,14-dihydro-PGF1a or Prostaglandin G2 or 20-Hydroxy-PGE2 or 6-Ketoprostaglandin E1 or 11-Dehydro-thromboxane B2 or Thromboxane B3 or 5(6)-Epoxy Prostaglandin E1 19(R)-Hydroxy-PGE2; 19(R)-Hydroxy-Prostaglandin E2; 19R-19-Hydroxy PGE-2; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoate; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoic acid; Eganoprost None None None 5.47 4.63 6.2 4.06 3.51 4.975 3.745 4.84 2.47 4.565 6.31 3.38 6.68 5.305 369.1013369_MZ C20H30O5 Un 1.0 None None None None Putative assignment. 8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1 (-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3 None None None 6.14 4.845 5.84 5.08 5.495 6.7 7.11 5.655 5.745 5.505 5.29 5.04 6.05 5.745 5.86 3.495 4.84 5.72 369.1125849_MZ C20H30O5 Un 1.0 None None None None Putative assignment. 8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1 (-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3 None None None 8.01 8.95 6.13 8.47 10.695 9.31 6.875 7.25 8.39 8.415 8.12 9.75 9.01 10.04 8.005 11.375 10.76 8.155 369.1740787_MZ C20H30O5 Un 1.0 None None None None 8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1 (-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3 None None None 5.835 2.52 2.53 2.95 4.315 1.84 3.06 369.2219518_MZ C20H30O5 Un 1.0 None None None None 8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1 (-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3 None None None 10.295 10.28 10.225 10.36 9.945 9.67 11.61 10.54 10.815 10.045 10.545 9.895 9.61 10.595 10.49 9.45 9.95 10.615 369.2252224_MZ C20H30O5 Un 1.0 None None None None 8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1 (-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3 None None None 10.1 9.775 10.025 9.83 9.57 9.4 11.625 10.19 10.65 9.575 10.175 9.465 9.255 10.2 10.325 9.2 9.37 10.46 369.2289849_MZ C20H30O5 Un 1.0 None None None None 8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1 (-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3 None None None 10.65 10.735 10.4 10.92 10.165 10.31 10.985 10.655 10.785 10.2 10.775 10.675 10.075 10.225 10.21 10.46 9.93 10.625 370.0554247_MZ C20H30O5_circa Un 1.0 None None None None Provisional assignment. 8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1 (-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3 None None None 5.715 5.015 4.27 4.02 3.755 2.41 4.87 2.805 5.17 4.65 5.02 5.125 4.91 4.61 2.285 3.86 4.91 370.1173772_MZ C20H30O5_circa Un 1.0 None None None None Provisional assignment. 8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1 (-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3 None None None 6.755 7.465 6.355 7.92 6.445 6.7 6.76 6.97 6.575 4.615 4.97 6.635 4.845 4.255 6.74 5.825 5.55 4.23 370.1959385_MZ C16H13ClO7_circa Un 1.0 None None None None Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406). 3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride None None None 5.545 4.685 6.81 6.4 4.47 0.01 7.805 6.19 6.3 5.51 5.795 4.58 4.95 5.7 5.04 2.56 4.42 6.04 370.2332055_MZ C16H13ClO7_circa Un 1.0 None None None None Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406). 3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride None None None 6.38 3.905 4.39 6.18 8.51 3.94 8.085 6.615 7.48 7.165 4.395 5.37 6.66 7.0 7.055 8.14 6.85 4.375 371.0834603_MZ C16H13ClO7 Un 1.0 None None None None Putative assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406). 3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride None None None 8.91 6.11 10.06 7.86 4.62 9.09 9.28 9.395 4.275 4.87 7.68 7.435 4.38 6.345 8.595 1.7 3.76 6.69 371.1086596_MZ C16H13ClO7 Un 1.0 None None None None Putative assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406). 3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride None None None 1.495 0.99 6.17 1.905 2.595 4.87 3.1 5.64 4.15 4.785 3.505 1.445 2.85 5.215 371.1183277_MZ C16H13ClO7 Un 1.0 None None None None Putative assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406). 3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride None None None 6.345 6.655 7.875 6.78 5.385 6.33 5.035 7.19 4.86 5.97 4.61 6.515 6.305 5.07 4.885 5.545 5.74 4.005 371.1322134_MZ C16H13ClO7 Un 1.0 None None None None Putative assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406). 3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride None None None 5.615 6.765 6.04 6.79 7.8 6.04 6.49 6.1 6.12 6.56 6.085 6.58 6.755 6.945 6.11 7.75 7.11 5.95 371.1545795_MZ C16H13ClO7_circa Un 1.0 None None None None Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406). 3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride None None None 7.09 6.815 7.265 6.55 6.245 7.43 7.005 6.415 6.55 6.845 6.785 6.555 7.125 7.1 7.11 6.19 6.58 6.71 371.1758300_MZ C16H13ClO7_circa Un 1.0 None None None None Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406). 3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride None None None 5.71 5.75 6.08 4.92 5.58 4.44 7.065 6.235 5.865 6.325 5.625 4.885 5.24 6.175 6.255 5.975 5.3 5.815 371.2190446_MZ C16H13ClO7_circa Un 1.0 None None None None Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406). 3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride None None None 4.64 5.69 4.875 5.33 5.815 3.46 6.59 5.125 5.755 5.035 5.44 4.33 5.14 5.635 5.24 5.18 5.33 5.17 371.2475640_MZ C16H13ClO7_circa Un 1.0 None None None None Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406). 3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride None None None 9.98 10.26 9.42 10.09 10.27 11.02 10.5 10.2 10.84 9.995 10.4 9.91 10.275 10.18 9.84 10.485 10.4 10.23 371.2515124_MZ C16H13ClO7_circa Un 1.0 None None None None Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406). 3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride None None None 2.62 2.375 5.3 1.61 6.56 3.525 3.125 3.785 3.915 3.52 8.74 4.315 371.2521793_MZ C16H13ClO7_circa Un 1.0 None None None None Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406). 3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride None None None 11.36 11.615 10.495 10.9 11.46 12.26 11.675 11.125 12.29 11.63 11.29 11.835 11.45 11.725 10.66 12.71 11.72 11.245 371.2564375_MZ C16H13ClO7_circa Un 1.0 None None None None Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406). 3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride None None None 9.145 9.265 8.76 8.68 8.555 9.97 8.21 8.81 10.135 9.395 9.105 10.19 9.77 9.52 7.835 10.125 9.24 8.495 371.2568381_MZ C16H13ClO7_circa Un 1.0 None None None None Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406). 3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride None None None 11.085 11.64 10.655 10.73 11.055 11.66 10.75 10.6 12.18 11.85 10.905 11.99 11.67 12.305 10.305 12.71 11.99 10.925 372.1313135_MZ C22H30O5_circa Un 1.0 None None None None Provisional assignment. 11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978). 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA None None None 1.355 0.64 1.42 6.725 3.98 2.38 0.005 2.175 1.965 0.995 4.655 3.115 2.63 0.91 6.815 6.55 2.76 372.1754094_MZ C22H30O5_circa Un 1.0 None None None None Provisional assignment. 11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978). 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA None None None 5.985 6.9 5.27 7.52 7.155 4.62 7.16 6.545 6.74 6.675 6.72 7.025 7.05 6.245 6.645 6.235 7.07 6.54 373.1425656_MZ C22H30O5 Un 1.0 None None None None Putative assignment. 11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978). 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA None None None 7.94 7.7 8.545 7.53 8.22 7.68 8.18 8.005 7.65 7.58 7.63 7.655 7.91 7.765 7.845 7.835 7.79 7.5 373.1549212_MZ C22H30O5 Un 1.0 None None None None Putative assignment. 11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978). 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA None None None 6.17 3.775 5.49 4.27 4.775 3.15 5.03 4.855 6.36 6.1 5.345 4.485 5.49 6.43 5.805 5.01 4.62 6.52 373.1682109_MZ C22H30O5 Un 1.0 None None None None 11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978). 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA None None None 7.165 7.075 7.58 7.58 2.395 3.16 8.92 7.52 7.315 6.4 8.155 3.17 4.01 6.705 9.07 4.03 6.27 8.275 373.1690852_MZ C22H30O5 Un 1.0 None None None None 11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978). 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA None None None 7.935 7.655 7.7 7.62 6.635 6.62 8.565 8.2 7.155 7.37 8.215 6.715 6.42 7.64 8.435 6.48 6.46 7.495 373.1837331_MZ C22H30O5 Un 1.0 None None None None 11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978). 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA None None None 3.07 3.125 5.555 0.17 1.83 7.53 4.865 4.79 3.445 4.995 1.16 4.455 6.16 0.14 1.38 4.635 373.1842501_MZ C22H30O5 Un 1.0 None None None None 11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978). 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA None None None 5.435 5.475 3.75 5.02 3.11 9.275 6.1 7.07 5.48 7.215 2.685 1.535 7.17 7.995 0.94 5.46 7.72 373.1852589_MZ C22H30O5 Un 1.0 None None None None 11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978). 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA None None None 3.115 3.8 3.56 3.58 3.57 8.33 4.955 6.305 4.325 6.47 1.76 3.16 6.005 6.47 2.6 4.78 7.035 373.2024971_MZ C22H30O5 Un 1.0 None None None None 11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978). 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA None None None 3.3 3.325 3.97 2.88 3.78 2.83 4.395 2.945 3.695 2.96 3.11 3.51 2.625 4.08 3.045 4.48 4.07 3.375 373.2249295_MZ C22H30O5 Un 1.0 None None None None 11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978). 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA None None None 7.05 7.61 8.22 7.1 7.76 8.59 7.135 6.865 7.785 7.495 7.25 7.84 7.3 7.5 7.185 8.56 8.18 6.93 373.2688461_MZ C24H38O3 Un 1.0 None None None None 3b-Hydroxy-5-cholenoic acid is a monohydroxy bile acid of endogenous origin. It is found in biologic fluids beginning in fetal life. (PMID 5567561; 4803245; 93138) Large amounts of 3 beta-hydroxy-5-cholenoic acid could be found in children with the syndrome of hepatic ductular hypoplasia (PMID 3987031). 3b-Hydroxy-5-cholenoate; 3b-Hydroxy-5-cholenoic acid; 3b-Hydroxy-chol-5-en-24-oate; 3b-Hydroxy-chol-5-en-24-oic acid; 3b-Hydroxychol-5-en-24-ate; 3b-Hydroxychol-5-en-24-ic acid; 3b-Hydroxychol-5-en-24-oate; 3b-Hydroxychol-5-en-24-oic acid; 3b-Hydroxychol-5-enoate; 3b-Hydroxychol-5-enoic acid; 3b-Hydroxycholenoate; 3b-Hydroxycholenoic acid; 3beta-Hydroxy-5-cholenic acid; 3beta-Hydroxy-5-cholenoate; 3beta-Hydroxy-5-cholenoic acid; 3beta-Hydroxy-chol-5-en-24-oate; 3beta-Hydroxy-chol-5-en-24-oic acid; 3beta-Hydroxy-delta5-cholenic acid; 3beta-Hydroxychol-5-en-24-oate; 3beta-Hydroxychol-5-en-24-oic acid; Cholenate; Cholenic acid; D5-Cholenate; D5-Cholenic acid None None None 4.255 4.66 5.085 2.73 4.5 5.34 3.695 3.455 6.015 5.31 4.315 4.31 1.595 4.76 2.625 4.675 4.82 3.58 373.2713910_MZ C24H38O3 Un 1.0 None None None None 3b-Hydroxy-5-cholenoic acid is a monohydroxy bile acid of endogenous origin. It is found in biologic fluids beginning in fetal life. (PMID 5567561; 4803245; 93138) Large amounts of 3 beta-hydroxy-5-cholenoic acid could be found in children with the syndrome of hepatic ductular hypoplasia (PMID 3987031). 3b-Hydroxy-5-cholenoate; 3b-Hydroxy-5-cholenoic acid; 3b-Hydroxy-chol-5-en-24-oate; 3b-Hydroxy-chol-5-en-24-oic acid; 3b-Hydroxychol-5-en-24-ate; 3b-Hydroxychol-5-en-24-ic acid; 3b-Hydroxychol-5-en-24-oate; 3b-Hydroxychol-5-en-24-oic acid; 3b-Hydroxychol-5-enoate; 3b-Hydroxychol-5-enoic acid; 3b-Hydroxycholenoate; 3b-Hydroxycholenoic acid; 3beta-Hydroxy-5-cholenic acid; 3beta-Hydroxy-5-cholenoate; 3beta-Hydroxy-5-cholenoic acid; 3beta-Hydroxy-chol-5-en-24-oate; 3beta-Hydroxy-chol-5-en-24-oic acid; 3beta-Hydroxy-delta5-cholenic acid; 3beta-Hydroxychol-5-en-24-oate; 3beta-Hydroxychol-5-en-24-oic acid; Cholenate; Cholenic acid; D5-Cholenate; D5-Cholenic acid None None None 2.31 5.69 3.975 0.01 5.39 4.76 3.105 1.805 5.56 5.33 3.545 2.56 1.345 4.925 3.645 4.87 6.2 3.505 373.5730616_MZ C24H38O3_circa Un 1.0 None None None None Provisional assignment. 3b-Hydroxy-5-cholenoic acid is a monohydroxy bile acid of endogenous origin. It is found in biologic fluids beginning in fetal life. (PMID 5567561; 4803245; 93138) Large amounts of 3 beta-hydroxy-5-cholenoic acid could be found in children with the syndrome of hepatic ductular hypoplasia (PMID 3987031). 3b-Hydroxy-5-cholenoate; 3b-Hydroxy-5-cholenoic acid; 3b-Hydroxy-chol-5-en-24-oate; 3b-Hydroxy-chol-5-en-24-oic acid; 3b-Hydroxychol-5-en-24-ate; 3b-Hydroxychol-5-en-24-ic acid; 3b-Hydroxychol-5-en-24-oate; 3b-Hydroxychol-5-en-24-oic acid; 3b-Hydroxychol-5-enoate; 3b-Hydroxychol-5-enoic acid; 3b-Hydroxycholenoate; 3b-Hydroxycholenoic acid; 3beta-Hydroxy-5-cholenic acid; 3beta-Hydroxy-5-cholenoate; 3beta-Hydroxy-5-cholenoic acid; 3beta-Hydroxy-chol-5-en-24-oate; 3beta-Hydroxy-chol-5-en-24-oic acid; 3beta-Hydroxy-delta5-cholenic acid; 3beta-Hydroxychol-5-en-24-oate; 3beta-Hydroxychol-5-en-24-oic acid; Cholenate; Cholenic acid; D5-Cholenate; D5-Cholenic acid None None None 10.445 9.165 10.33 9.01 9.82 11.05 8.285 10.6 7.305 8.51 10.865 9.86 8.865 7.53 11.09 11.84 6.25 11.03 374.1083367_MZ C24H35O2_circa Un 1.0 None None None None Provisional assignment. 6,9,12,15,18,21-Tetracosahexaenoic acid (24:6n-3) is one of the n-3 PUFA and is a very long chain fatty acid. Distribution of 24:6n-3 in marine organisms was investigated by several researchers. Takagi et al. reported relatively high contents of 24:6n-3 in sea lilies and brittle stars (4–10% of total fatty acids). High 24:6n-3 content was also found in marine coelenterates. In some edible fishes, 24:6n-3 was detected at significant levels (0–10% of total fatty acids).The existence of 24:6n-3 in mammalian tissues was reported with other very long chain fatty acids in the spermatozoa,the retina, and the brain. Voss et al. reported that 24:6n-3 is formed as an intermediate in the metabolic pathway from 20:5n-3 to 22:6n-3 in rat liver. Even though 24:6n-3 is a PUFA existing in fish and mammalian species, physiological functions of 24:6n-3 have not been studied. As functions to be studied, anti-inflammatory and antiallergic. effects of 24:6n-3 are noteworthy because these events are known to be closely related to the unsaturated fatty acid metabolism such as in the arachidonic acid cascade, and 20:5n-3 and 22:6n-3 were reported to suppress inflammatory actions by influencing arachidonic acid metabolism.s24:6n-3 could inhibit the antigen-stimulated production of LT-related compounds as well as other n-3 polyunsaturated fatty acids (PUFA) such as eicosapentaenoic. acid (20:5n-3) and docosahexaenoic acid (22:6n-3), which are major n-3 PUFA in fish oils; 24:6n-3 was also shown to reduce the histamine content in MC/9 cells at 25 uM (27% reduction from the control), and the effect was diminished with increase of the fatty acid concentration (up to 100 uM). These two n-3 PUFA, 20:5n-3 and 22:6n-3, also reduced the histamine content (16 and 20% reduction at 25 μM, respectively), whereas arachidonic acid (20:4n-6) increased it (18% increase at 25 μM). 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoate; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid anion; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoate; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoic acid; C 24:6 (N-3); Nisinate; Nisinic acid anion None None None 2.47 3.09 1.52 4.85 3.605 3.34 3.04 2.8 2.2 4.53 3.51 3.08 2.23 4.835 1.59 374.1559572_MZ C24H35O2 Un 1.0 None None None None Putative assignment. 6,9,12,15,18,21-Tetracosahexaenoic acid (24:6n-3) is one of the n-3 PUFA and is a very long chain fatty acid. Distribution of 24:6n-3 in marine organisms was investigated by several researchers. Takagi et al. reported relatively high contents of 24:6n-3 in sea lilies and brittle stars (4–10% of total fatty acids). High 24:6n-3 content was also found in marine coelenterates. In some edible fishes, 24:6n-3 was detected at significant levels (0–10% of total fatty acids).The existence of 24:6n-3 in mammalian tissues was reported with other very long chain fatty acids in the spermatozoa,the retina, and the brain. Voss et al. reported that 24:6n-3 is formed as an intermediate in the metabolic pathway from 20:5n-3 to 22:6n-3 in rat liver. Even though 24:6n-3 is a PUFA existing in fish and mammalian species, physiological functions of 24:6n-3 have not been studied. As functions to be studied, anti-inflammatory and antiallergic. effects of 24:6n-3 are noteworthy because these events are known to be closely related to the unsaturated fatty acid metabolism such as in the arachidonic acid cascade, and 20:5n-3 and 22:6n-3 were reported to suppress inflammatory actions by influencing arachidonic acid metabolism.s24:6n-3 could inhibit the antigen-stimulated production of LT-related compounds as well as other n-3 polyunsaturated fatty acids (PUFA) such as eicosapentaenoic. acid (20:5n-3) and docosahexaenoic acid (22:6n-3), which are major n-3 PUFA in fish oils; 24:6n-3 was also shown to reduce the histamine content in MC/9 cells at 25 uM (27% reduction from the control), and the effect was diminished with increase of the fatty acid concentration (up to 100 uM). These two n-3 PUFA, 20:5n-3 and 22:6n-3, also reduced the histamine content (16 and 20% reduction at 25 μM, respectively), whereas arachidonic acid (20:4n-6) increased it (18% increase at 25 μM). 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoate; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid anion; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoate; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoic acid; C 24:6 (N-3); Nisinate; Nisinic acid anion None None None 7.11 5.34 2.58 374.2254014_MZ C24H35O2 Un 1.0 None None None None 6,9,12,15,18,21-Tetracosahexaenoic acid (24:6n-3) is one of the n-3 PUFA and is a very long chain fatty acid. Distribution of 24:6n-3 in marine organisms was investigated by several researchers. Takagi et al. reported relatively high contents of 24:6n-3 in sea lilies and brittle stars (4–10% of total fatty acids). High 24:6n-3 content was also found in marine coelenterates. In some edible fishes, 24:6n-3 was detected at significant levels (0–10% of total fatty acids).The existence of 24:6n-3 in mammalian tissues was reported with other very long chain fatty acids in the spermatozoa,the retina, and the brain. Voss et al. reported that 24:6n-3 is formed as an intermediate in the metabolic pathway from 20:5n-3 to 22:6n-3 in rat liver. Even though 24:6n-3 is a PUFA existing in fish and mammalian species, physiological functions of 24:6n-3 have not been studied. As functions to be studied, anti-inflammatory and antiallergic. effects of 24:6n-3 are noteworthy because these events are known to be closely related to the unsaturated fatty acid metabolism such as in the arachidonic acid cascade, and 20:5n-3 and 22:6n-3 were reported to suppress inflammatory actions by influencing arachidonic acid metabolism.s24:6n-3 could inhibit the antigen-stimulated production of LT-related compounds as well as other n-3 polyunsaturated fatty acids (PUFA) such as eicosapentaenoic. acid (20:5n-3) and docosahexaenoic acid (22:6n-3), which are major n-3 PUFA in fish oils; 24:6n-3 was also shown to reduce the histamine content in MC/9 cells at 25 uM (27% reduction from the control), and the effect was diminished with increase of the fatty acid concentration (up to 100 uM). These two n-3 PUFA, 20:5n-3 and 22:6n-3, also reduced the histamine content (16 and 20% reduction at 25 μM, respectively), whereas arachidonic acid (20:4n-6) increased it (18% increase at 25 μM). 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoate; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid anion; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoate; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoic acid; C 24:6 (N-3); Nisinate; Nisinic acid anion None None None 3.22 2.37 1.93 2.61 2.72 2.42 1.55 2.095 2.39 1.57 0.79 2.37 3.34 3.745 1.46 3.06 3.905 374.2275404_MZ C24H35O2 Un 1.0 None None None None 6,9,12,15,18,21-Tetracosahexaenoic acid (24:6n-3) is one of the n-3 PUFA and is a very long chain fatty acid. Distribution of 24:6n-3 in marine organisms was investigated by several researchers. Takagi et al. reported relatively high contents of 24:6n-3 in sea lilies and brittle stars (4–10% of total fatty acids). High 24:6n-3 content was also found in marine coelenterates. In some edible fishes, 24:6n-3 was detected at significant levels (0–10% of total fatty acids).The existence of 24:6n-3 in mammalian tissues was reported with other very long chain fatty acids in the spermatozoa,the retina, and the brain. Voss et al. reported that 24:6n-3 is formed as an intermediate in the metabolic pathway from 20:5n-3 to 22:6n-3 in rat liver. Even though 24:6n-3 is a PUFA existing in fish and mammalian species, physiological functions of 24:6n-3 have not been studied. As functions to be studied, anti-inflammatory and antiallergic. effects of 24:6n-3 are noteworthy because these events are known to be closely related to the unsaturated fatty acid metabolism such as in the arachidonic acid cascade, and 20:5n-3 and 22:6n-3 were reported to suppress inflammatory actions by influencing arachidonic acid metabolism.s24:6n-3 could inhibit the antigen-stimulated production of LT-related compounds as well as other n-3 polyunsaturated fatty acids (PUFA) such as eicosapentaenoic. acid (20:5n-3) and docosahexaenoic acid (22:6n-3), which are major n-3 PUFA in fish oils; 24:6n-3 was also shown to reduce the histamine content in MC/9 cells at 25 uM (27% reduction from the control), and the effect was diminished with increase of the fatty acid concentration (up to 100 uM). These two n-3 PUFA, 20:5n-3 and 22:6n-3, also reduced the histamine content (16 and 20% reduction at 25 μM, respectively), whereas arachidonic acid (20:4n-6) increased it (18% increase at 25 μM). 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoate; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid anion; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoate; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoic acid; C 24:6 (N-3); Nisinate; Nisinic acid anion None None None 3.195 5.56 4.11 5.82 4.195 4.6 4.465 3.7 4.155 4.395 4.905 5.33 5.145 5.03 5.99 2.665 3.52 7.035 374.2738862_MZ C24H35O2 Un 1.0 None None None None 6,9,12,15,18,21-Tetracosahexaenoic acid (24:6n-3) is one of the n-3 PUFA and is a very long chain fatty acid. Distribution of 24:6n-3 in marine organisms was investigated by several researchers. Takagi et al. reported relatively high contents of 24:6n-3 in sea lilies and brittle stars (4–10% of total fatty acids). High 24:6n-3 content was also found in marine coelenterates. In some edible fishes, 24:6n-3 was detected at significant levels (0–10% of total fatty acids).The existence of 24:6n-3 in mammalian tissues was reported with other very long chain fatty acids in the spermatozoa,the retina, and the brain. Voss et al. reported that 24:6n-3 is formed as an intermediate in the metabolic pathway from 20:5n-3 to 22:6n-3 in rat liver. Even though 24:6n-3 is a PUFA existing in fish and mammalian species, physiological functions of 24:6n-3 have not been studied. As functions to be studied, anti-inflammatory and antiallergic. effects of 24:6n-3 are noteworthy because these events are known to be closely related to the unsaturated fatty acid metabolism such as in the arachidonic acid cascade, and 20:5n-3 and 22:6n-3 were reported to suppress inflammatory actions by influencing arachidonic acid metabolism.s24:6n-3 could inhibit the antigen-stimulated production of LT-related compounds as well as other n-3 polyunsaturated fatty acids (PUFA) such as eicosapentaenoic. acid (20:5n-3) and docosahexaenoic acid (22:6n-3), which are major n-3 PUFA in fish oils; 24:6n-3 was also shown to reduce the histamine content in MC/9 cells at 25 uM (27% reduction from the control), and the effect was diminished with increase of the fatty acid concentration (up to 100 uM). These two n-3 PUFA, 20:5n-3 and 22:6n-3, also reduced the histamine content (16 and 20% reduction at 25 μM, respectively), whereas arachidonic acid (20:4n-6) increased it (18% increase at 25 μM). 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoate; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid; 6Z; 9Z; 12Z; 15Z; 18Z; 21Z-Tetracosahexaenoic acid anion; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoate; All-cis-6; 9; 12; 15; 18; 21-tetracosahexaenoic acid; C 24:6 (N-3); Nisinate; Nisinic acid anion None None None 5.49 6.655 5.115 2.24 4.385 4.13 4.25 4.57 7.055 6.665 5.235 6.215 4.765 6.59 3.615 6.855 6.11 5.335 375.1311734_MZ C17H20N4O6 Un 1.0 None None None None Riboflavin or vitamin B2 is an easily absorbed, water-soluble micronutrient with a key role in maintaining human health. Like the other B vitamins, it supports energy production by aiding in the metabolizing of fats, carbohydrates, and proteins. Vitamin B2 is also required for red blood cell formation and respiration, antibody production, and for regulating human growth and reproduction. It is essential for healthy skin, nails, hair growth and general good health, including regulating thyroid activity. Riboflavin is found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables. Riboflavin is yellow or orange-yellow in color and in addition to being used as a food coloring it is also used to fortify some foods. It can be found in baby foods, breakfast cereals, sauces, processed cheese, fruit drinks and vitamin-enriched milk products. The richest natural source is yeast. It occurs in the free form only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin adenine dinucleotide. (-)-Riboflavin; 1-Deoxy-1-(3; 4-dihydro-7; 8-dimethyl-2; 4-dioxobenzo[g]pteridin-10(2H)-yl)-D-ribitol; 6; 7-Dimethyl-9-D-ribitylisoalloxazine; 6; 7-Dimethyl-9-ribitylisoalloxazine; 7; 8-Dimethyl-10-(D-ribo-2; 3; 4; 5-tetrahydroxypentyl)-Benzo[g]pteridine-2; 4(3H; 10H)-dione; Beflavin; Beflavine; Benzo[g]pteridine riboflavin deriv.; E 101; Flavaxin; Flavin BB; Flaxain; Food Yellow 15; Hyre; Lactobene; Lactoflavin; Lactoflavine; Ribipca; Ribocrisina; Riboderm; Riboflavine; Ribosyn; Ribotone; Ribovel; Russupteridine yellow III; San Yellow B; Vitaflavine; Vitamin B2; Vitamin G; Vitasan B2 None None None 6.455 7.63 7.385 7.91 6.485 5.2 7.9 8.065 6.08 6.04 7.175 5.57 5.68 6.905 8.0 2.5 6.09 8.13 375.1452220_MZ C17H20N4O6 Un 1.0 None None None None Riboflavin or vitamin B2 is an easily absorbed, water-soluble micronutrient with a key role in maintaining human health. Like the other B vitamins, it supports energy production by aiding in the metabolizing of fats, carbohydrates, and proteins. Vitamin B2 is also required for red blood cell formation and respiration, antibody production, and for regulating human growth and reproduction. It is essential for healthy skin, nails, hair growth and general good health, including regulating thyroid activity. Riboflavin is found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables. Riboflavin is yellow or orange-yellow in color and in addition to being used as a food coloring it is also used to fortify some foods. It can be found in baby foods, breakfast cereals, sauces, processed cheese, fruit drinks and vitamin-enriched milk products. The richest natural source is yeast. It occurs in the free form only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin adenine dinucleotide. (-)-Riboflavin; 1-Deoxy-1-(3; 4-dihydro-7; 8-dimethyl-2; 4-dioxobenzo[g]pteridin-10(2H)-yl)-D-ribitol; 6; 7-Dimethyl-9-D-ribitylisoalloxazine; 6; 7-Dimethyl-9-ribitylisoalloxazine; 7; 8-Dimethyl-10-(D-ribo-2; 3; 4; 5-tetrahydroxypentyl)-Benzo[g]pteridine-2; 4(3H; 10H)-dione; Beflavin; Beflavine; Benzo[g]pteridine riboflavin deriv.; E 101; Flavaxin; Flavin BB; Flaxain; Food Yellow 15; Hyre; Lactobene; Lactoflavin; Lactoflavine; Ribipca; Ribocrisina; Riboderm; Riboflavine; Ribosyn; Ribotone; Ribovel; Russupteridine yellow III; San Yellow B; Vitaflavine; Vitamin B2; Vitamin G; Vitasan B2 None None None 3.57 0.99 5.3 1.66 3.625 1.345 1.87 1.16 4.21 2.11 0.01 2.585 375.1452780_MZ C17H20N4O6 Un 1.0 None None None None Riboflavin or vitamin B2 is an easily absorbed, water-soluble micronutrient with a key role in maintaining human health. Like the other B vitamins, it supports energy production by aiding in the metabolizing of fats, carbohydrates, and proteins. Vitamin B2 is also required for red blood cell formation and respiration, antibody production, and for regulating human growth and reproduction. It is essential for healthy skin, nails, hair growth and general good health, including regulating thyroid activity. Riboflavin is found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables. Riboflavin is yellow or orange-yellow in color and in addition to being used as a food coloring it is also used to fortify some foods. It can be found in baby foods, breakfast cereals, sauces, processed cheese, fruit drinks and vitamin-enriched milk products. The richest natural source is yeast. It occurs in the free form only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin adenine dinucleotide. (-)-Riboflavin; 1-Deoxy-1-(3; 4-dihydro-7; 8-dimethyl-2; 4-dioxobenzo[g]pteridin-10(2H)-yl)-D-ribitol; 6; 7-Dimethyl-9-D-ribitylisoalloxazine; 6; 7-Dimethyl-9-ribitylisoalloxazine; 7; 8-Dimethyl-10-(D-ribo-2; 3; 4; 5-tetrahydroxypentyl)-Benzo[g]pteridine-2; 4(3H; 10H)-dione; Beflavin; Beflavine; Benzo[g]pteridine riboflavin deriv.; E 101; Flavaxin; Flavin BB; Flaxain; Food Yellow 15; Hyre; Lactobene; Lactoflavin; Lactoflavine; Ribipca; Ribocrisina; Riboderm; Riboflavine; Ribosyn; Ribotone; Ribovel; Russupteridine yellow III; San Yellow B; Vitaflavine; Vitamin B2; Vitamin G; Vitasan B2 None None None 3.51 1.32 6.165 5.22 4.29 1.81 2.125 3.27 1.84 4.36 3.03 375.1840301_MZ C22H32O5 Un 1.0 None None None None Resolvin D2 or Resolvin D1 or 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid RvD2 None None None 7.775 8.28 7.015 8.5 7.665 6.96 8.485 8.005 8.035 8.03 8.19 7.32 7.955 8.475 8.265 6.615 7.89 8.065 375.1840914_MZ C22H32O5 Un 1.0 None None None None Resolvin D2 or Resolvin D1 or 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid RvD2 None None None 4.79 5.59 3.965 5.93 5.71 4.85 4.605 4.565 4.675 4.57 4.345 4.565 6.0 4.575 5.63 3.51 4.95 5.445 375.1845670_MZ C22H32O5 Un 1.0 None None None None Resolvin D2 or Resolvin D1 or 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid RvD2 None None None 9.785 8.88 9.665 9.32 8.76 7.83 10.81 10.255 9.8 8.875 9.905 8.045 8.275 10.195 11.005 6.76 9.25 10.1 375.1866447_MZ C22H32O5 Un 1.0 None None None None Resolvin D2 or Resolvin D1 or 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid RvD2 None None None 3.415 3.545 3.275 4.38 4.25 3.315 4.55 3.77 3.59 3.795 5.15 5.045 3.795 5.19 5.23 4.03 5.2 375.2040001_MZ C22H32O5 Un 1.0 None None None None Resolvin D2 or Resolvin D1 or 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid RvD2 None None None 4.31 5.085 6.26 3.05 6.91 6.18 1.46 4.105 2.78 3.58 4.245 6.31 7.24 2.575 4.085 7.505 6.55 4.145 375.2143104_MZ C22H32O5 Un 1.0 None None None None Resolvin D2 or Resolvin D1 or 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid RvD2 None None None 8.1 8.205 7.425 8.07 8.435 7.71 8.76 8.065 8.705 8.285 8.65 7.865 8.39 8.765 8.39 8.9 9.21 8.305 375.2527865_MZ C22H32O5 Un 1.0 None None None None Resolvin D2 or Resolvin D1 or 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid RvD2 None None None 1.92 2.995 3.135 3.9 3.54 2.01 2.915 4.255 4.005 2.83 2.25 2.13 3.12 2.54 5.695 4.75 3.365 375.2538827_MZ C22H32O5 Un 1.0 None None None None Resolvin D2 or Resolvin D1 or 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid RvD2 None None None 3.42 5.32 4.72 0.07 3.84 5.12 6.46 4.265 7.05 7.94 375.2906086_MZ C24H40O3 Un 1.0 None None None None Allolithocholic acid or Isoallolithocholic acid or Isolithocholic acid or Lithocholic acid or 12b-Hydroxy-5b-cholanoic acid or 7a-Hydroxy-5b-cholanic acid 3a-Hydroxy-5a-Cholan-24-oate; 3a-Hydroxy-5a-Cholan-24-oic acid; 3a-Hydroxy-5a-cholanoate; 3a-Hydroxy-5a-cholanoic acid; Allolithocholate; Allolithocholic acid None None None 7.42 6.405 6.61 5.2 6.28 5.845 4.935 4.2 5.495 4.555 4.695 5.405 5.22 4.22 5.86 5.105 376.1428369_MZ C16H19N5O6 Un 1.0 None None None None Kinetin-7-N-glucoside or Kinetin-9-N-glucoside 0 None None None 4.94 5.545 4.0 4.77 5.605 7.9 4.475 4.775 4.84 5.065 5.475 6.89 5.675 5.035 5.15 3.73 5.63 5.43 376.1437463_MZ C16H19N5O6 Un 1.0 None None None None Kinetin-7-N-glucoside or Kinetin-9-N-glucoside 0 None None None 4.49 0.07 0.35 3.25 4.53 2.98 7.28 0.37 376.1711538_MZ C16H19N5O6 Un 1.0 None None None None Putative assignment. Kinetin-7-N-glucoside or Kinetin-9-N-glucoside 0 None None None 2.3 4.655 3.44 3.65 5.235 4.63 3.245 4.04 2.835 4.005 4.075 4.955 5.18 3.895 4.27 4.04 3.77 4.565 376.2023687_MZ C16H19N5O6 Un 1.0 None None None None Putative assignment. Kinetin-7-N-glucoside or Kinetin-9-N-glucoside 0 None None None 8.285 7.765 7.97 7.81 7.95 8.45 8.05 7.865 8.005 7.675 7.795 8.0 8.06 8.115 7.825 8.555 8.12 7.8 376.2113766_MZ C16H19N5O6 Un 1.0 None None None None Putative assignment. Kinetin-7-N-glucoside or Kinetin-9-N-glucoside 0 None None None 6.515 6.2 6.28 5.78 6.0 6.93 6.46 6.77 6.815 6.645 6.725 5.85 5.56 6.76 6.24 6.59 6.7 6.29 376.2194167_MZ C16H19N5O6 Un 1.0 None None None None Putative assignment. Kinetin-7-N-glucoside or Kinetin-9-N-glucoside 0 None None None 3.36 3.7 3.4 4.13 3.89 4.79 3.35 3.375 4.125 4.255 2.95 3.24 4.115 4.7 1.93 0.95 4.28 376.2202203_MZ C16H19N5O6 Un 1.0 None None None None Putative assignment. Kinetin-7-N-glucoside or Kinetin-9-N-glucoside 0 None None None 4.31 4.115 5.91 5.13 4.01 5.915 4.715 5.1 4.53 4.825 2.98 1.6 5.305 5.46 4.94 5.915 376.2451830_MZ C16H19N5O6_circa Un 1.0 None None None None Provisional assignment. Kinetin-7-N-glucoside or Kinetin-9-N-glucoside 0 None None None 5.62 4.79 5.685 4.72 4.775 7.675 5.245 6.305 5.21 5.685 3.75 4.815 5.985 5.45 4.48 5.58 6.08 377.0704641_MZ C16H18N6O4 Un 1.0 None None None None Putative assignment. Selective A2 adenosine receptor agonist; potent coronary vasodilator; weak inhibitor of adenosine uptake by rat cerebral cortical synaptosomes; used as a vasodilator agent; is a potent anti-inflammatory agent, acting at its four G protein coupled receptors. Topical treatment of adenosine to foot wounds in diabetes mellitus has been shown in lab animals to drastically increase tissue repair and reconstruction. Topical administration of adenosine for use in wound healing deficiencies and diabetes mellitus in humans is currently under clinical investigation. Adenosine is a nucleoside comprised of adenine attached to a ribose (ribofuranose) moiety via a beta-N9-glycosidic bond. 6-Amino-2-phenylamino-9-b-D-ribofuranosyl-9H-purine; 6-Amino-2-phenylamino-9-beta-delta-ribofuranosyl-9H-purine None None None 4.76 2.6 2.69 3.845 0.32 5.41 5.04 377.1476226_MZ C16H18N6O4 Un 1.0 None None None None Selective A2 adenosine receptor agonist; potent coronary vasodilator; weak inhibitor of adenosine uptake by rat cerebral cortical synaptosomes; used as a vasodilator agent; is a potent anti-inflammatory agent, acting at its four G protein coupled receptors. Topical treatment of adenosine to foot wounds in diabetes mellitus has been shown in lab animals to drastically increase tissue repair and reconstruction. Topical administration of adenosine for use in wound healing deficiencies and diabetes mellitus in humans is currently under clinical investigation. Adenosine is a nucleoside comprised of adenine attached to a ribose (ribofuranose) moiety via a beta-N9-glycosidic bond. 6-Amino-2-phenylamino-9-b-D-ribofuranosyl-9H-purine; 6-Amino-2-phenylamino-9-beta-delta-ribofuranosyl-9H-purine None None None 8.425 8.815 8.985 9.17 9.47 9.07 8.805 8.595 8.595 8.67 9.03 8.57 9.585 9.255 8.95 7.645 9.19 9.465 377.1891433_MZ C21H30O6 Un 1.0 None None None None 18-Hydroxycortisol is a derivative of cortIsolated It may be synthesized by zona fasciculata 11-beta hydroxylase in normal human adrenal cortex. (PMID 15356073; 1751390) Overproduction of 18-hydroxycortisol is an aid in the detection of Glucocorticoid-remediable aldosteronism which is an inherited form of mineralocorticoid excess associated with moderate overproduction of aldosterone, in which biochemical and clinical remission is dramatically induced by small amounts of glucocorticoids.(PMID: 1879399). 11; 17; 18; 21-Tetrahydroxy-pregn-4-ene-3; 20-dione; 18-Hydroxycortisol None None None 3.875 5.315 2.5 5.66 5.705 4.22 3.55 4.805 3.785 5.07 6.09 4.275 5.66 6.21 5.12 3.735 5.77 6.035 377.1974966_MZ C21H30O6 Un 1.0 None None None None 18-Hydroxycortisol is a derivative of cortIsolated It may be synthesized by zona fasciculata 11-beta hydroxylase in normal human adrenal cortex. (PMID 15356073; 1751390) Overproduction of 18-hydroxycortisol is an aid in the detection of Glucocorticoid-remediable aldosteronism which is an inherited form of mineralocorticoid excess associated with moderate overproduction of aldosterone, in which biochemical and clinical remission is dramatically induced by small amounts of glucocorticoids.(PMID: 1879399). 11; 17; 18; 21-Tetrahydroxy-pregn-4-ene-3; 20-dione; 18-Hydroxycortisol None None None 2.41 1.49 4.92 4.28 5.02 2.99 3.46 2.03 2.38 4.245 5.78 4.575 3.42 6.44 5.69 377.2001026_MZ C21H30O6 Un 1.0 None None None None 18-Hydroxycortisol is a derivative of cortIsolated It may be synthesized by zona fasciculata 11-beta hydroxylase in normal human adrenal cortex. (PMID 15356073; 1751390) Overproduction of 18-hydroxycortisol is an aid in the detection of Glucocorticoid-remediable aldosteronism which is an inherited form of mineralocorticoid excess associated with moderate overproduction of aldosterone, in which biochemical and clinical remission is dramatically induced by small amounts of glucocorticoids.(PMID: 1879399). 11; 17; 18; 21-Tetrahydroxy-pregn-4-ene-3; 20-dione; 18-Hydroxycortisol None None None 8.015 6.92 7.185 6.94 7.135 6.51 9.515 9.025 8.135 7.82 8.545 6.775 6.2 8.895 9.285 6.07 7.12 8.55 377.2003165_MZ C21H30O6 Un 1.0 None None None None 18-Hydroxycortisol is a derivative of cortIsolated It may be synthesized by zona fasciculata 11-beta hydroxylase in normal human adrenal cortex. (PMID 15356073; 1751390) Overproduction of 18-hydroxycortisol is an aid in the detection of Glucocorticoid-remediable aldosteronism which is an inherited form of mineralocorticoid excess associated with moderate overproduction of aldosterone, in which biochemical and clinical remission is dramatically induced by small amounts of glucocorticoids.(PMID: 1879399). 11; 17; 18; 21-Tetrahydroxy-pregn-4-ene-3; 20-dione; 18-Hydroxycortisol None None None 5.58 6.405 6.085 5.89 5.16 4.04 7.555 6.73 6.955 5.88 6.81 5.78 4.205 7.415 7.76 4.83 6.45 7.3 377.2042125_MZ C21H30O6 Un 1.0 None None None None 18-Hydroxycortisol is a derivative of cortIsolated It may be synthesized by zona fasciculata 11-beta hydroxylase in normal human adrenal cortex. (PMID 15356073; 1751390) Overproduction of 18-hydroxycortisol is an aid in the detection of Glucocorticoid-remediable aldosteronism which is an inherited form of mineralocorticoid excess associated with moderate overproduction of aldosterone, in which biochemical and clinical remission is dramatically induced by small amounts of glucocorticoids.(PMID: 1879399). 11; 17; 18; 21-Tetrahydroxy-pregn-4-ene-3; 20-dione; 18-Hydroxycortisol None None None 3.925 5.225 5.24 5.08 3.04 6.01 5.6 6.02 4.805 6.5 3.635 3.765 6.555 7.625 3.78 5.75 7.105 377.2300462_MZ C21H30O6 Un 1.0 None None None None 18-Hydroxycortisol is a derivative of cortIsolated It may be synthesized by zona fasciculata 11-beta hydroxylase in normal human adrenal cortex. (PMID 15356073; 1751390) Overproduction of 18-hydroxycortisol is an aid in the detection of Glucocorticoid-remediable aldosteronism which is an inherited form of mineralocorticoid excess associated with moderate overproduction of aldosterone, in which biochemical and clinical remission is dramatically induced by small amounts of glucocorticoids.(PMID: 1879399). 11; 17; 18; 21-Tetrahydroxy-pregn-4-ene-3; 20-dione; 18-Hydroxycortisol None None None 4.94 3.49 4.655 3.92 2.45 5.275 5.26 3.64 5.34 3.755 5.295 3.755 4.16 6.84 5.19 377.2319280_MZ C21H30O6 Un 1.0 None None None None 18-Hydroxycortisol is a derivative of cortIsolated It may be synthesized by zona fasciculata 11-beta hydroxylase in normal human adrenal cortex. (PMID 15356073; 1751390) Overproduction of 18-hydroxycortisol is an aid in the detection of Glucocorticoid-remediable aldosteronism which is an inherited form of mineralocorticoid excess associated with moderate overproduction of aldosterone, in which biochemical and clinical remission is dramatically induced by small amounts of glucocorticoids.(PMID: 1879399). 11; 17; 18; 21-Tetrahydroxy-pregn-4-ene-3; 20-dione; 18-Hydroxycortisol None None None 7.725 7.39 5.52 6.54 8.775 8.22 6.9 8.73 8.645 8.24 9.275 6.955 8.445 8.415 8.645 9.365 9.7 8.945 377.2629905_MZ C21H42O4 Un 1.0 None None None None Putative assignment. Monoglyceride (18:0/0:0/0:0) or Monoglyceride (0:0/18:0/0:0) 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Octadecanoyl-rac-glycerol; 2-Stearoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/18:0); MAG(18:0); MG(0:0/18:0); MG(18:0) None None None 1.94 3.73 0.455 1.22 1.835 2.68 0.765 2.565 3.31 3.585 2.925 0.665 3.125 2.125 2.225 3.295 5.55 4.605 377.2650363_MZ C21H42O4 Un 1.0 None None None None Putative assignment. Monoglyceride (18:0/0:0/0:0) or Monoglyceride (0:0/18:0/0:0) 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Octadecanoyl-rac-glycerol; 2-Stearoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/18:0); MAG(18:0); MG(0:0/18:0); MG(18:0) None None None 2.13 0.35 5.81 0.0 0.82 4.2 0.26 1.375 4.03 1.395 1.755 3.15 1.85 3.43 377.2671487_MZ C21H42O4 Un 1.0 None None None None Monoglyceride (18:0/0:0/0:0) or Monoglyceride (0:0/18:0/0:0) 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Octadecanoyl-rac-glycerol; 2-Stearoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/18:0); MAG(18:0); MG(0:0/18:0); MG(18:0) None None None 1.12 0.62 0.01 4.06 5.455 0.0 0.04 0.935 0.02 7.55 7.05 377.2681049_MZ C21H42O4 Un 1.0 None None None None Monoglyceride (18:0/0:0/0:0) or Monoglyceride (0:0/18:0/0:0) 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Octadecanoyl-rac-glycerol; 2-Stearoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/18:0); MAG(18:0); MG(0:0/18:0); MG(18:0) None None None 4.28 4.215 1.035 0.15 0.02 6.04 0.9 5.75 6.92 1.98 6.985 0.74 0.53 1.94 4.76 2.645 9.08 9.01 377.2687760_MZ C21H42O4 Un 1.0 None None None None Monoglyceride (18:0/0:0/0:0) or Monoglyceride (0:0/18:0/0:0) 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Octadecanoyl-rac-glycerol; 2-Stearoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/18:0); MAG(18:0); MG(0:0/18:0); MG(18:0) None None None 8.17 7.54 5.435 1.49 4.72 8.75 0.35 9.245 10.355 6.785 10.405 5.665 3.34 2.85 8.255 6.985 12.23 11.88 379.1581996_MZ C18H16O8 Un 1.0 None None None None Putative assignment. Rosmarinic acid is an ester of caffeic acid and 3,4-dihydroxyphenyllactic acid. It is commonly found in species of the Boraginaceae and the subfamily Nepetoideae of the Lamiaceae. It is a red-orange powder that is slightly soluble in water, but well soluble is most organic solvents. Rosmarinic acid is one of the polyphenolic substances contained in culinary herbs such as perilla (Perilla frutescens L.), rosemary (Rosmarinus officinalis L.), sage (Salvia officinalis L.), mint (Mentha arvense L.), and basil (Ocimum basilicum L.). These herbs are commonly grown in the garden as kitchen herbs, and while used to add flavor in cooking, are also known to have several potent physiological effects. (PMID: 12482446, 15120569). Rosemary acid; Rosmarinate None None None 5.5 4.27 4.735 7.89 4.71 2.59 4.795 4.38 2.45 5.11 379.1777673_MZ C22H36O5 Un 1.0 None None None None Putative assignment. Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611). 0 None None None 1.345 2.81 2.225 1.82 0.235 2.94 5.765 0.23 2.52 0.38 0.675 1.5 1.63 2.955 0.57 3.0 1.6 379.2020581_MZ C22H36O5 Un 1.0 None None None None Putative assignment. Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611). 0 None None None 6.635 6.815 5.325 7.57 7.615 5.52 8.575 7.25 7.425 7.48 7.595 5.79 6.935 7.68 7.765 6.645 8.06 7.535 379.2124041_MZ C22H36O5 Un 1.0 None None None None Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611). 0 None None None 3.46 2.775 1.75 3.28 3.15 4.195 2.85 2.995 2.2 4.055 1.77 4.235 4.095 4.54 6.31 4.315 379.2124158_MZ C22H36O5 Un 1.0 None None None None Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611). 0 None None None 3.54 1.62 2.7 4.575 1.8 2.85 3.635 3.575 3.41 5.08 4.73 379.2128744_MZ C22H36O5 Un 1.0 None None None None Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611). 0 None None None 7.205 8.2 8.615 6.11 9.155 8.37 8.295 7.135 4.48 5.83 4.61 5.895 7.64 8.125 8.3 8.8 9.72 6.18 379.2165155_MZ C22H36O5 Un 1.0 None None None None Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611). 0 None None None 0.46 3.585 2.06 1.9 1.87 1.835 3.055 3.13 1.53 2.215 379.2468166_MZ C22H36O5 Un 1.0 None None None None Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611). 0 None None None 3.99 4.73 2.9 5.04 5.19 4.5 3.78 4.855 4.085 3.73 1.32 3.625 4.105 4.585 5.61 6.84 4.835 379.2483935_MZ C22H36O5 Un 1.0 None None None None Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611). 0 None None None 5.0 4.865 2.34 4.825 3.94 2.84 5.82 3.77 3.98 5.475 4.255 4.835 4.575 5.855 6.235 5.9 4.79 379.2489041_MZ C22H36O5 Un 1.0 None None None None Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611). 0 None None None 9.53 8.165 7.635 7.56 9.375 9.5 7.09 9.89 9.45 9.275 10.05 8.88 9.93 9.34 9.535 10.81 11.34 10.24 379.2489397_MZ C22H36O5 Un 1.0 None None None None Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611). 0 None None None 10.585 11.01 7.675 9.99 11.52 12.0 7.81 11.74 11.145 10.58 12.27 10.275 10.97 11.07 11.165 12.42 11.56 11.55 380.1750555_MZ C18H40NO5P Un 1.0 None None None None Putative assignment. Sphinganine 1-phosphate is an intermediate in the metabolism of Glycosphingolipids and sphingolipids. It is a substrate for Sphingosine kinase 1, Lipid phosphate phosphohydrolase 2, Sphingosine kinase 2, Sphingosine-1-phosphate lyase 1, Lipid phosphate phosphohydrolase 1 and Lipid phosphate phosphohydrolase 3. 2-Amino-3-hydroxyoctadecyl dihydrogen phosphate; Dihydrosphingosine 1-phosphate; Dihydrosphingosine-1-phosphate; Sphinganine 1-phosphate None None None 8.91 2.905 8.0 1.755 0.09 0.01 3.55 4.38 380.1753064_MZ C18H40NO5P Un 1.0 None None None None Putative assignment. Sphinganine 1-phosphate is an intermediate in the metabolism of Glycosphingolipids and sphingolipids. It is a substrate for Sphingosine kinase 1, Lipid phosphate phosphohydrolase 2, Sphingosine kinase 2, Sphingosine-1-phosphate lyase 1, Lipid phosphate phosphohydrolase 1 and Lipid phosphate phosphohydrolase 3. 2-Amino-3-hydroxyoctadecyl dihydrogen phosphate; Dihydrosphingosine 1-phosphate; Dihydrosphingosine-1-phosphate; Sphinganine 1-phosphate None None None 2.055 9.29 4.31 0.11 7.495 4.57 3.075 2.48 2.23 0.93 2.77 2.985 2.58 1.16 4.0 2.415 380.1767354_MZ C18H40NO5P Un 1.0 None None None None Putative assignment. Sphinganine 1-phosphate is an intermediate in the metabolism of Glycosphingolipids and sphingolipids. It is a substrate for Sphingosine kinase 1, Lipid phosphate phosphohydrolase 2, Sphingosine kinase 2, Sphingosine-1-phosphate lyase 1, Lipid phosphate phosphohydrolase 1 and Lipid phosphate phosphohydrolase 3. 2-Amino-3-hydroxyoctadecyl dihydrogen phosphate; Dihydrosphingosine 1-phosphate; Dihydrosphingosine-1-phosphate; Sphinganine 1-phosphate None None None 2.6 1.035 8.655 2.365 1.24 7.065 1.72 2.365 1.94 0.09 1.14 3.445 3.49 0.41 4.02 4.08 380.1776475_MZ C18H40NO5P Un 1.0 None None None None Putative assignment. Sphinganine 1-phosphate is an intermediate in the metabolism of Glycosphingolipids and sphingolipids. It is a substrate for Sphingosine kinase 1, Lipid phosphate phosphohydrolase 2, Sphingosine kinase 2, Sphingosine-1-phosphate lyase 1, Lipid phosphate phosphohydrolase 1 and Lipid phosphate phosphohydrolase 3. 2-Amino-3-hydroxyoctadecyl dihydrogen phosphate; Dihydrosphingosine 1-phosphate; Dihydrosphingosine-1-phosphate; Sphinganine 1-phosphate None None None 4.665 6.33 4.245 4.99 6.54 5.09 4.065 4.81 4.825 5.28 4.965 6.83 7.025 4.63 5.7 5.4 4.92 6.355 380.2159201_MZ C18H40NO5P Un 1.0 None None None None Sphinganine 1-phosphate is an intermediate in the metabolism of Glycosphingolipids and sphingolipids. It is a substrate for Sphingosine kinase 1, Lipid phosphate phosphohydrolase 2, Sphingosine kinase 2, Sphingosine-1-phosphate lyase 1, Lipid phosphate phosphohydrolase 1 and Lipid phosphate phosphohydrolase 3. 2-Amino-3-hydroxyoctadecyl dihydrogen phosphate; Dihydrosphingosine 1-phosphate; Dihydrosphingosine-1-phosphate; Sphinganine 1-phosphate None None None 2.505 1.7 3.235 0.09 2.525 0.59 5.785 3.25 4.775 2.815 5.765 0.91 1.32 4.975 2.12 2.67 5.65 5.125 380.2517771_MZ C18H40NO5P Un 1.0 None None None None Sphinganine 1-phosphate is an intermediate in the metabolism of Glycosphingolipids and sphingolipids. It is a substrate for Sphingosine kinase 1, Lipid phosphate phosphohydrolase 2, Sphingosine kinase 2, Sphingosine-1-phosphate lyase 1, Lipid phosphate phosphohydrolase 1 and Lipid phosphate phosphohydrolase 3. 2-Amino-3-hydroxyoctadecyl dihydrogen phosphate; Dihydrosphingosine 1-phosphate; Dihydrosphingosine-1-phosphate; Sphinganine 1-phosphate None None None 4.195 6.35 4.0 6.135 6.28 3.195 6.35 6.19 4.545 6.855 4.28 6.135 5.455 5.555 7.165 7.57 6.515 381.0767196_MZ C19H26O8 Un 1.0 None None None None Putative assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. (2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide None None None 4.38 5.26 4.7 2.0 2.93 4.425 2.49 5.38 7.05 5.025 7.01 3.79 1.01 381.0769155_MZ C19H26O8 Un 1.0 None None None None Putative assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. (2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide None None None 2.74 4.48 2.61 2.65 2.22 0.49 3.865 3.2 4.745 0.805 5.8 6.415 5.56 381.1131632_MZ C19H26O8 Un 1.0 None None None None Putative assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. (2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide None None None 0.15 4.95 4.16 6.705 5.52 3.005 5.03 4.595 4.14 4.59 6.59 6.335 1.99 5.675 8.29 3.475 381.1148795_MZ C19H26O8 Un 1.0 None None None None Putative assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. (2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide None None None 1.53 0.62 0.745 2.0 2.385 0.56 3.64 0.155 0.31 3.15 2.22 3.67 7.57 0.1 1.245 381.1741177_MZ C19H26O8 Un 1.0 None None None None Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. (2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide None None None 5.84 4.585 6.25 4.65 6.305 8.6 6.23 3.13 5.52 2.81 4.805 2.34 2.44 6.425 2.99 6.41 6.42 381.1878214_MZ C19H26O8 Un 1.0 None None None None Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. (2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide None None None 7.15 7.72 5.615 7.76 7.19 6.77 8.235 7.14 7.695 7.64 7.78 6.055 7.255 7.975 7.8 6.235 6.87 7.6 381.1903999_MZ C19H26O8 Un 1.0 None None None None Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. (2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide None None None 5.58 6.82 5.565 7.17 4.75 5.78 6.085 6.8 5.34 5.255 6.74 5.13 4.83 5.89 7.35 3.145 5.62 6.915 381.2280488_MZ C19H26O8 Un 1.0 None None None None Putative assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. (2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide None None None 3.28 5.025 4.67 2.51 5.39 3.84 3.495 2.73 5.28 3.965 4.25 0.33 5.98 3.37 6.355 7.4 5.65 381.2280537_MZ C19H26O8 Un 1.0 None None None None Putative assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. (2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide None None None 6.785 8.52 6.585 6.83 8.285 7.93 6.655 7.32 5.66 6.27 5.34 6.305 7.735 8.925 7.82 7.87 10.43 7.09 381.2282691_MZ C19H26O8 Un 1.0 None None None None Putative assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. (2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide None None None 9.075 9.87 8.33 8.61 9.145 10.34 7.815 8.735 7.45 7.69 7.455 8.595 9.245 10.605 8.51 9.855 12.09 8.255 381.2284717_MZ C19H26O8 Un 1.0 None None None None Putative assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. (2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide None None None 3.185 3.76 5.13 4.7 3.625 2.995 3.76 4.05 2.41 4.59 381.3374859_MZ C19H26O8_circa Un 1.0 None None None None Provisional assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. (2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide None None None 4.725 5.815 4.44 4.23 8.755 5.2 4.39 4.015 4.925 3.87 5.15 5.57 6.225 4.905 4.795 9.38 5.735 382.1007937_MZ C14H17N5O8 Un 1.0 None None None None Succinyladenosine (SAdo) is one of the dephosphorylated enzyme substrate that accumulates in body fluids of patients with adenylosuccinate lyase (ADSL) deficiency, the other being 5-amino-4-imidazole-N-succinocarboxamide riboside (SAICAr). ADSL is an inherited metabolic disease characterized by various degrees of psychomotor retardation. (PMID 15902552). The severity of the clinical presentation correlates with a low S-Ado/SAICAr ratio in body fluids. (PMID: 15571235). Normally Succinyladenosine is not found in blood or CSF but may be detected in trace amounts in urine. (OMIM 103050). (S)-N-(1; 2-dicarboxyethyl)-Adenosine; 6-(1; 2-Dicarboxyethylamino)-9-b-D-ribofuranosylpurine; 6-(1; 2-Dicarboxyethylamino)-9-beta-delta-ribofuranosylpurine; N-(9-b-D-Ribofuranosyl-9H-purin-6-yl)-L-Aspartate; N-(9-b-D-Ribofuranosyl-9H-purin-6-yl)-L-Aspartic acid; N-(9-beta-delta-Ribofuranosyl-9H-purin-6-yl)-L-Aspartate; N-(9-beta-delta-Ribofuranosyl-9H-purin-6-yl)-L-Aspartic acid; N-9-Ribofuranosyl-9H-purin-6-yl-Aspartate; N-9-Ribofuranosyl-9H-purin-6-yl-Aspartic acid; Succinoadenosine None None None 5.28 6.225 2.21 5.38 5.01 4.49 2.65 6.14 2.62 5.29 3.12 383.0921071_MZ C14H20N6O5S Un 1.0 None None None None S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 5.395 6.99 3.6 7.1 7.93 6.05 3.51 4.51 6.27 6.335 6.1 7.175 7.02 6.195 6.45 6.195 9.25 5.12 383.0923961_MZ C14H20N6O5S Un 1.0 None None None None S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 3.46 5.135 6.01 4.1 2.54 2.74 4.785 5.11 3.305 4.08 5.215 7.08 6.64 6.78 5.16 383.0926211_MZ C14H20N6O5S Un 1.0 None None None None S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 4.12 5.055 2.78 3.35 4.395 4.05 3.94 4.885 6.66 5.87 6.11 5.21 383.1229425_MZ C14H20N6O5S Un 1.0 None None None None S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 3.395 3.815 8.275 5.175 6.4 7.61 6.055 3.86 3.7 6.275 5.55 5.47 6.715 6.805 6.05 6.47 6.695 383.1283805_MZ C14H20N6O5S Un 1.0 None None None None S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 9.535 10.045 7.485 9.36 11.65 10.71 7.93 8.37 9.82 9.83 9.045 10.735 10.26 10.69 9.205 11.99 11.96 8.995 383.1285864_MZ C14H20N6O5S Un 1.0 None None None None S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 9.015 10.005 7.045 9.49 10.99 9.76 8.025 7.605 9.54 9.085 8.41 9.89 9.33 10.57 9.005 11.42 11.58 9.005 383.1899129_MZ C14H20N6O5S Un 1.0 None None None None Putative assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 6.655 7.42 7.425 7.7 7.63 8.62 7.22 7.325 6.495 5.405 6.29 5.935 6.14 6.76 7.565 5.86 7.27 7.235 383.1984406_MZ C14H20N6O5S Un 1.0 None None None None Putative assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 1.2 3.29 5.27 0.705 6.15 3.08 3.95 1.82 2.595 1.73 3.185 6.495 3.16 1.51 383.1992665_MZ C14H20N6O5S Un 1.0 None None None None Putative assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 1.86 2.68 2.25 1.75 2.55 383.2290290_MZ C14H20N6O5S Un 1.0 None None None None Putative assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 6.445 6.875 5.86 8.0 5.535 4.11 5.77 7.075 6.275 6.455 7.14 5.32 5.6 6.965 6.215 5.83 6.005 383.2745318_MZ C14H20N6O5S_circa Un 1.0 None None None None Provisional assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 5.955 5.695 5.63 7.01 2.655 2.6 5.615 5.91 6.12 6.51 6.575 3.93 4.67 5.955 6.62 2.13 4.7 6.03 384.0324895_MZ C14H20N6O5S_circa Un 1.0 None None None None Provisional assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 6.365 7.13 5.385 4.77 6.16 5.625 5.665 2.09 6.23 5.91 3.39 4.44 384.0982989_MZ C14H20N6O5S_circa Un 1.0 None None None None Provisional assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 6.015 3.38 6.25 3.16 1.79 5.17 3.97 4.095 2.66 7.435 4.39 384.1183257_MZ C14H20N6O5S_circa Un 1.0 None None None None Provisional assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 6.53 5.265 7.46 4.54 4.23 6.63 5.16 5.585 3.44 4.495 4.16 6.6 5.82 4.27 4.675 5.91 3.47 4.315 384.1213869_MZ C14H20N6O5S_circa Un 1.0 None None None None Provisional assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 4.1 3.415 5.44 2.45 3.94 5.05 3.895 3.16 3.875 3.52 2.47 3.855 3.135 4.09 2.32 1.37 3.525 384.2143889_MZ C14H20N6O5S_circa Un 1.0 None None None None Provisional assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 4.44 5.32 6.09 7.035 5.965 6.53 6.035 2.38 4.21 4.07 7.35 7.75 4.235 6.09 3.86 385.0400848_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 6.315 6.55 4.625 6.6 6.33 5.84 3.55 5.685 5.015 6.175 6.195 6.145 6.6 4.595 5.365 5.765 5.02 5.45 385.1076095_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 4.26 3.33 2.84 6.385 5.69 4.19 4.99 5.77 3.485 4.535 7.18 6.38 4.22 385.1080019_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 5.05 5.865 3.485 5.7 7.34 6.36 4.745 3.805 5.53 4.875 2.925 6.715 4.39 5.35 3.675 7.96 7.51 4.34 385.1330508_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 1.015 0.435 1.64 1.065 0.57 0.86 2.15 2.47 2.45 385.1437266_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 8.29 9.83 8.145 9.17 11.83 10.29 8.65 7.735 9.755 9.37 8.905 10.125 10.13 9.735 8.95 11.71 12.16 8.705 385.1569956_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 7.59 7.195 7.49 7.59 7.42 8.14 7.0 7.09 7.185 6.97 7.08 7.535 7.15 6.87 6.835 8.28 7.27 6.7 385.1728219_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 2.315 2.51 2.525 3.53 2.0 3.215 2.765 1.23 3.275 3.485 3.54 3.735 2.96 3.16 3.66 1.11 3.235 385.1844465_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 6.215 5.33 5.745 4.83 5.855 6.71 5.755 5.135 4.365 4.3 5.9 5.505 4.315 5.415 6.06 5.935 5.49 5.915 385.2087057_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 10.025 10.02 9.895 10.07 10.105 9.85 10.715 9.94 10.405 9.745 10.005 9.73 9.71 10.18 9.825 10.12 9.89 10.075 385.2118070_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 7.71 6.875 7.465 7.16 6.265 6.47 8.165 7.65 7.09 7.035 7.48 7.305 6.54 7.435 7.555 7.825 6.98 7.495 385.2155061_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 10.635 10.875 10.395 11.04 10.945 10.28 11.295 10.605 11.025 10.605 10.63 10.17 10.42 10.85 10.675 10.245 10.66 10.625 385.2375052_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 2.925 3.81 2.71 4.965 2.4 2.87 3.565 3.815 3.81 4.31 3.13 4.43 4.72 385.2396502_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 3.38 3.56 3.65 4.715 3.17 2.415 2.965 4.55 1.72 2.485 2.68 2.95 3.56 3.975 386.1210094_MZ C9H15N3O10P2 Un 1.0 None None None None Putative assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 5.12 3.81 0.52 3.83 386.1245915_MZ C9H15N3O10P2 Un 1.0 None None None None Putative assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 3.9 4.635 5.445 4.25 5.52 6.34 2.04 5.835 4.32 3.055 5.195 6.02 6.44 3.13 5.675 5.245 5.49 4.795 386.2029086_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 3.715 4.655 4.04 3.27 4.59 4.145 3.95 4.295 4.255 5.445 3.63 4.93 6.08 3.765 4.195 5.45 4.7 386.2294820_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 9.255 7.315 8.505 9.38 10.16 7.63 9.98 9.3 10.19 9.875 8.12 8.57 8.885 9.305 9.5 9.145 9.33 8.44 386.2335764_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 6.43 5.985 5.48 5.23 6.98 7.49 5.515 6.0 6.675 6.825 5.955 6.5 6.745 6.665 5.615 7.9 6.62 5.88 387.0605582_MZ C18H16N2O8 Un 1.0 None None None None Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 8.38 9.325 7.335 8.97 8.385 8.19 8.18 9.185 8.695 8.235 9.635 8.185 7.85 8.63 9.865 7.48 8.35 9.855 387.1093640_MZ C18H16N2O8 Un 1.0 None None None None Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 3.835 5.21 6.825 4.94 0.76 4.7 4.625 6.985 3.13 5.61 2.78 4.425 3.84 2.675 2.69 3.585 4.74 2.35 387.1159805_MZ C18H16N2O8 Un 1.0 None None None None Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 5.715 5.835 5.385 5.48 5.395 5.67 5.23 5.64 5.075 5.305 5.5 5.28 5.905 5.57 5.305 4.94 5.26 5.2 387.1236962_MZ C18H16N2O8 Un 1.0 None None None None Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 5.695 3.675 7.485 6.62 5.89 3.13 7.995 7.25 4.19 5.36 6.24 3.485 2.555 4.84 6.72 6.2 5.67 6.155 387.1372926_MZ C18H16N2O8 Un 1.0 None None None None Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 7.57 8.35 7.485 6.56 7.85 7.46 7.52 7.25 7.07 7.475 6.215 6.39 6.46 7.585 6.43 7.47 7.43 6.425 387.1541293_MZ C18H16N2O8 Un 1.0 None None None None Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 8.59 8.635 8.83 9.0 8.18 8.37 9.18 8.95 7.68 7.94 8.49 8.285 7.25 8.19 8.31 6.605 7.73 8.805 387.1765338_MZ C18H16N2O8 Un 1.0 None None None None Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 4.98 5.345 4.52 5.06 5.195 4.29 5.385 4.98 5.275 5.36 5.255 4.55 5.3 5.615 4.905 4.535 5.39 4.575 387.1833572_MZ C18H16N2O8 Un 1.0 None None None None Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 3.64 3.135 6.88 2.74 3.06 4.83 6.385 5.905 7.115 3.885 4.505 1.78 2.425 5.33 3.745 2.955 6.92 5.865 387.1851453_MZ C18H16N2O8 Un 1.0 None None None None Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 3.775 2.95 8.685 2.85 3.91 5.96 5.995 6.175 7.765 7.275 4.15 1.135 2.945 3.81 5.36 4.935 8.29 4.045 387.1853556_MZ C18H16N2O8 Un 1.0 None None None None Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 3.035 3.515 6.3 3.92 4.89 3.89 8.21 4.96 6.27 5.76 6.14 4.195 6.66 5.725 5.26 6.68 6.44 387.1859962_MZ C18H16N2O8 Un 1.0 None None None None Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 5.95 6.005 8.14 6.02 4.39 3.93 9.37 7.23 7.4 8.08 7.43 3.75 5.015 7.615 8.475 4.155 8.01 7.805 387.1899970_MZ C18H16N2O8 Un 1.0 None None None None Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 4.09 2.615 5.805 2.46 8.115 3.6 5.63 6.915 4.54 2.22 5.9 6.07 5.64 5.825 387.2040129_MZ C18H16N2O8_circa Un 1.0 None None None None Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 6.19 6.815 5.885 6.75 6.07 6.63 6.125 6.085 6.37 5.91 6.16 5.835 5.905 6.275 5.695 6.96 6.16 6.135 387.2041008_MZ C18H16N2O8_circa Un 1.0 None None None None Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 5.24 3.43 5.535 3.72 3.79 9.04 6.155 6.065 4.19 5.28 2.785 5.625 5.45 4.52 6.205 387.2066947_MZ C18H16N2O8_circa Un 1.0 None None None None Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 5.725 5.405 5.49 5.6 5.225 5.85 6.705 6.15 6.5 6.25 6.425 4.27 6.01 6.735 6.65 5.855 5.77 6.2 387.2140802_MZ C18H16N2O8_circa Un 1.0 None None None None Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 5.155 3.93 4.86 2.5 3.42 9.345 5.965 6.91 3.61 6.685 6.125 6.26 3.21 4.33 7.27 387.2180794_MZ C18H16N2O8_circa Un 1.0 None None None None Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 5.31 5.63 5.375 5.59 5.41 5.93 5.63 5.275 5.685 5.47 5.27 5.125 5.5 5.305 5.5 5.55 6.01 5.54 387.2227180_MZ C18H16N2O8_circa Un 1.0 None None None None Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 6.16 6.155 6.165 6.08 7.095 6.33 6.94 6.385 7.28 6.265 6.495 5.395 5.965 7.0 6.645 7.055 6.19 6.63 387.2295314_MZ C18H16N2O8_circa Un 1.0 None None None None Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 5.745 5.54 6.065 5.86 6.24 5.91 6.055 5.655 6.415 5.715 5.47 6.13 4.825 6.295 5.56 6.52 6.26 6.045 387.2343116_MZ C18H16N2O8_circa Un 1.0 None None None None Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 4.78 5.135 4.1 4.1 5.465 5.79 4.95 4.715 5.235 4.71 4.955 4.24 4.395 4.795 3.705 5.85 5.33 5.265 387.2477336_MZ C18H16N2O8_circa Un 1.0 None None None None Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 11.065 10.56 9.85 10.0 10.455 11.02 10.95 10.525 11.585 11.495 10.635 10.965 11.08 10.89 10.0 11.795 10.89 10.615 387.2496305_MZ C18H16N2O8_circa Un 1.0 None None None None Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 8.69 8.54 7.475 7.62 8.385 9.53 7.96 7.825 8.805 8.485 8.07 9.03 8.645 8.505 7.22 9.91 9.0 8.215 387.2546343_MZ C18H16N2O8_circa Un 1.0 None None None None Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 6.49 7.99 5.565 6.73 5.84 7.155 6.12 6.865 4.96 6.7 4.87 5.295 5.5 8.05 3.72 6.93 7.79 388.1375190_MZ C19H30O5S_circa Un 1.0 None None None None Provisional assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 4.24 6.78 3.915 5.98 6.495 4.95 4.62 5.51 5.125 5.13 5.16 6.295 6.35 4.5 4.79 5.0 6.83 5.245 388.1589447_MZ C19H30O5S_circa Un 1.0 None None None None Provisional assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 5.1 6.53 5.335 6.92 6.12 4.89 4.995 5.535 5.665 5.535 5.805 6.245 6.935 5.585 5.405 5.565 6.34 5.425 388.1805098_MZ C19H30O5S_circa Un 1.0 None None None None Provisional assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 3.0 1.73 5.175 2.1 1.21 3.97 3.44 388.2681892_MZ C19H30O5S_circa Un 1.0 None None None None Provisional assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 3.66 1.65 1.81 0.11 0.01 6.55 5.15 4.735 2.09 5.04 0.07 0.02 4.61 5.27 5.985 389.1142358_MZ C19H30O5S Un 1.0 None None None None Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 4.91 4.52 6.66 1.85 6.61 4.7 5.47 5.75 3.975 3.155 4.63 6.19 5.175 3.67 5.07 4.69 3.11 4.36 389.1213680_MZ C19H30O5S Un 1.0 None None None None Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 8.13 5.885 9.4 6.91 6.015 8.19 8.735 8.665 5.175 5.99 7.285 7.05 5.485 6.42 8.05 4.53 6.09 6.955 389.1252181_MZ C19H30O5S Un 1.0 None None None None Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 5.635 4.66 7.405 4.64 4.765 5.5 6.365 6.825 3.595 3.185 5.6 2.83 3.745 4.03 6.62 4.17 3.365 389.1531569_MZ C19H30O5S Un 1.0 None None None None Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 5.94 6.415 6.49 6.96 6.365 5.9 6.725 6.715 6.735 6.645 6.9 6.44 6.76 6.73 6.725 6.31 6.54 6.8 389.1655450_MZ C19H30O5S Un 1.0 None None None None Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 7.695 7.9 7.46 7.88 6.96 6.37 10.395 8.325 8.555 7.48 8.925 6.125 6.565 8.615 9.265 6.035 7.95 9.0 389.1664187_MZ C19H30O5S Un 1.0 None None None None Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 5.1 5.555 5.13 6.19 5.045 8.885 6.605 6.875 5.56 7.265 3.925 4.53 6.915 7.495 4.18 6.26 7.44 389.2117213_MZ C19H30O5S Un 1.0 None None None None Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 6.86 7.64 7.525 7.05 7.61 7.89 7.66 7.61 7.665 7.84 7.435 6.545 7.12 7.79 7.44 7.525 8.33 7.245 389.2194731_MZ C19H30O5S Un 1.0 None None None None Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 4.15 4.255 4.36 4.44 4.745 5.25 4.7 4.78 4.5 4.82 4.625 4.93 4.61 4.4 4.61 5.81 5.32 4.29 389.2207516_MZ C19H30O5S Un 1.0 None None None None Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 1.27 2.765 2.05 2.61 2.355 2.89 4.225 2.35 3.975 3.875 3.4 1.48 2.925 3.8 2.66 4.98 4.5 3.395 389.2207805_MZ C19H30O5S Un 1.0 None None None None Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 6.11 6.955 7.645 6.44 7.22 7.43 6.51 6.405 6.665 7.045 6.655 6.475 6.3 7.02 6.39 7.505 7.68 6.33 389.2244118_MZ C19H30O5S Un 1.0 None None None None Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 1.58 1.18 1.4 0.34 1.975 5.4 1.81 3.86 4.615 3.06 0.68 3.705 3.465 5.765 4.32 4.5 389.2271022_MZ C19H30O5S Un 1.0 None None None None Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 4.855 5.265 3.595 4.73 5.805 7.07 5.635 5.575 5.8 6.62 5.665 4.885 4.78 6.475 6.2 6.61 6.39 5.935 389.2288707_MZ C19H30O5S Un 1.0 None None None None Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 9.225 8.39 9.085 8.21 8.255 8.62 11.825 9.295 10.695 8.37 9.515 7.865 8.25 9.535 8.635 7.26 8.45 9.955 389.2559317_MZ C19H30O5S Un 1.0 None None None None Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 7.98 8.81 8.015 7.62 8.36 9.91 8.32 8.205 8.675 7.965 8.305 7.255 7.565 8.28 7.315 8.44 8.89 8.515 389.2653853_MZ C19H30O5S Un 1.0 None None None None Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 8.93 9.965 7.99 8.81 10.165 11.73 6.8 8.72 9.61 8.68 8.825 8.21 8.68 8.545 7.28 10.13 10.33 9.235 389.2663742_MZ C19H30O5S Un 1.0 None None None None Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 10.435 10.385 9.81 9.47 9.595 10.57 9.975 9.755 11.815 10.63 9.81 11.85 10.98 10.795 8.84 11.27 10.31 9.715 389.2698406_MZ C19H30O5S Un 1.0 None None None None Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 10.62 10.095 8.845 8.75 9.02 8.9 9.245 9.795 10.32 9.75 9.805 9.1 8.565 9.715 10.38 8.09 9.8 10.67 389.2698805_MZ C19H30O5S Un 1.0 None None None None Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 11.26 11.91 10.185 10.6 10.585 10.28 10.095 10.66 11.49 11.175 10.7 9.575 10.73 11.08 11.19 9.81 11.35 11.855 389.2701461_MZ C19H30O5S Un 1.0 None None None None Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 8.94 8.925 7.345 8.19 6.21 8.2 6.455 8.06 9.77 8.87 8.08 8.57 7.565 9.675 8.03 8.065 9.31 9.255 390.1666293_MZ C23H31O4 Un 1.0 None None None None Putative assignment. 9'-carboxy-r-tocotrienol is a dehydrogenation carboxylate product of 9'-hydroxy-r-tocotrienol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. Gamma-tocotrienol targets cancer cells by inhibiting Id1, a key cancer-promoting protein. Gamma-tocotrienol was shown to trigger cell apoptosis and well as anti-proliferation of cancer cells. This mechanism was also observed in separate prostate cancer and melanoma cell line studies. 2-(8-Carboxy-4; 8-dimethyl-(3E; 7E)-octadienyl)-6-hydroxy-2; 7; 8-trimethylchroman; Carboxydimethyloctenyl hydroxychroman; gamma-CDMOenHC None None None 5.41 6.71 3.225 5.82 7.0 5.62 3.83 5.66 4.9 6.235 5.695 6.9 6.91 5.215 6.105 5.725 7.06 6.615 390.2843508_MZ C21H41NO4 Un 1.0 None None None None Tetradecanoylcarnitine is a human carnitine involved in b-oxidation of long-chain fatty acids (PMID: 16425363). (-)-Myristoylcarnitine; (-)-Tetradecanoylcarnitine; (R)-Tetradecanoylcarnitine; L-Myristoylcarnitine; Myristoyl-L-(-)-carnitine; Myristoyl-L-carnitine; Myristoylcarnitine; Tetradecanoyl-L-carnitine None None None 9.165 8.29 8.815 8.14 7.875 8.79 10.22 9.345 9.9 8.695 9.335 7.08 7.565 9.495 9.115 8.145 8.49 9.915 390.2844044_MZ C21H41NO4 Un 1.0 None None None None Tetradecanoylcarnitine is a human carnitine involved in b-oxidation of long-chain fatty acids (PMID: 16425363). (-)-Myristoylcarnitine; (-)-Tetradecanoylcarnitine; (R)-Tetradecanoylcarnitine; L-Myristoylcarnitine; Myristoyl-L-(-)-carnitine; Myristoyl-L-carnitine; Myristoylcarnitine; Tetradecanoyl-L-carnitine None None None 7.475 6.59 6.87 6.34 6.195 6.1 8.5 7.625 8.02 7.07 7.465 4.325 6.095 7.61 7.29 6.03 6.36 7.745 391.0948709_MZ C24H40O4_circa Un 1.0 None None None None Provisional assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 3.235 1.8 3.66 0.94 3.105 5.44 3.27 391.1380180_MZ C24H40O4_circa Un 1.0 None None None None Provisional assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 2.35 4.19 5.415 2.92 4.495 2.72 5.425 5.67 391.1812639_MZ C24H40O4 Un 1.0 None None None None Putative assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 8.29 7.915 7.815 7.91 7.61 5.81 9.525 8.545 8.49 8.12 9.08 6.225 7.535 8.81 10.055 7.9 8.27 9.09 391.1818396_MZ C24H40O4 Un 1.0 None None None None Putative assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 8.225 6.805 8.365 7.39 6.565 4.85 9.87 8.195 7.94 6.965 8.0 5.735 5.98 8.28 9.01 5.105 7.54 8.365 391.1826965_MZ C24H40O4 Un 1.0 None None None None Putative assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 8.705 7.28 9.03 7.63 6.185 3.05 10.305 9.035 8.265 7.665 8.74 5.86 6.56 8.415 9.91 5.335 7.84 8.61 391.2081991_MZ C24H40O4 Un 1.0 None None None None Putative assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 7.22 7.1 6.535 7.2 7.735 7.7 6.975 6.775 7.72 7.01 7.03 7.09 6.99 7.1 6.965 7.88 7.25 6.75 391.2415465_MZ C24H40O4 Un 1.0 None None None None Putative assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 6.61 6.54 5.885 6.29 6.325 5.77 5.9 6.36 6.57 6.03 6.515 5.675 6.68 6.715 6.905 7.29 7.11 6.19 391.2432804_MZ C24H40O4 Un 1.0 None None None None Putative assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 4.145 4.445 3.22 5.56 5.06 6.47 4.69 4.7 6.075 5.295 6.195 3.2 3.44 5.13 5.735 7.605 4.36 4.72 391.2434863_MZ C24H40O4 Un 1.0 None None None None Putative assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 6.915 6.86 6.36 7.44 7.265 6.48 7.745 6.92 7.87 7.01 7.53 6.505 6.84 7.58 6.93 6.6 6.62 7.29 391.2462429_MZ C24H40O4 Un 1.0 None None None None 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 0.05 1.945 0.16 0.0 0.03 3.25 0.79 2.405 3.22 1.47 1.955 0.07 0.115 1.05 2.15 5.19 2.9 391.2465052_MZ C24H40O4 Un 1.0 None None None None 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 2.72 0.515 1.54 0.87 2.83 2.74 0.605 2.005 1.355 0.46 2.44 2.215 5.03 2.075 391.2471499_MZ C24H40O4 Un 1.0 None None None None 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 2.625 3.575 0.28 0.2 6.175 3.66 2.24 2.59 7.715 5.31 4.8 4.115 7.045 3.26 8.96 7.01 6.79 5.485 391.2471653_MZ C24H40O4 Un 1.0 None None None None 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 7.125 5.28 2.955 0.4 6.34 4.61 4.995 6.07 9.015 7.275 6.22 3.16 8.055 2.83 8.81 7.795 8.63 7.115 391.2486621_MZ C24H40O4 Un 1.0 None None None None 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 10.31 9.115 6.965 6.72 10.035 9.63 8.335 9.125 11.955 10.65 9.56 9.46 11.01 8.2 11.365 12.38 10.25 9.635 391.2851832_MZ C24H40O4 Un 1.0 None None None None 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 15.53 14.855 14.675 14.98 13.71 14.74 14.305 15.055 14.795 14.375 14.435 14.855 14.285 15.005 14.355 14.825 15.03 15.105 391.2855428_MZ C24H40O4 Un 1.0 None None None None 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 13.225 12.31 10.565 12.5 9.95 10.36 10.91 12.18 12.34 12.83 11.505 11.33 11.785 13.235 11.46 10.79 13.21 12.955 392.1199212_MZ C24H40O4_circa Un 1.0 None None None None Provisional assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 3.09 6.27 5.47 1.49 1.87 392.1203522_MZ C24H40O4_circa Un 1.0 None None None None Provisional assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 3.9 7.43 7.86 2.67 3.29 4.375 392.2161880_MZ C18H18N2O7_circa Un 1.0 None None None None Provisional assignment. Portulacaxanthin II is involved in betaxanthin biosynthesis (via dopaxanthin) pathway. This pathway demonstrates the formation of betaxanthins such as portulacaxanthin II and dopaxanthin by means of non-enzymatic condensation from the amino acids L-tyrosine and L-DOPA, respectively. Tyrosinases have been described as capable to use those betaxanthins [ GandiaHerr05a ] as substrates for further metabolization. Tyrosine-betaxanthin None None None 5.38 5.33 2.92 5.3 6.96 5.29 5.655 5.345 4.81 6.28 4.76 5.025 6.84 4.875 6.125 6.6 5.395 392.2891874_MZ C18H18N2O7_circa Un 1.0 None None None None Provisional assignment. Portulacaxanthin II is involved in betaxanthin biosynthesis (via dopaxanthin) pathway. This pathway demonstrates the formation of betaxanthins such as portulacaxanthin II and dopaxanthin by means of non-enzymatic condensation from the amino acids L-tyrosine and L-DOPA, respectively. Tyrosinases have been described as capable to use those betaxanthins [ GandiaHerr05a ] as substrates for further metabolization. Tyrosine-betaxanthin None None None 5.905 5.85 5.52 3.62 4.72 7.52 5.39 5.285 4.28 5.02 5.87 1.995 5.425 4.855 5.65 4.71 5.82 392.2891939_MZ C18H18N2O7_circa Un 1.0 None None None None Provisional assignment. Portulacaxanthin II is involved in betaxanthin biosynthesis (via dopaxanthin) pathway. This pathway demonstrates the formation of betaxanthins such as portulacaxanthin II and dopaxanthin by means of non-enzymatic condensation from the amino acids L-tyrosine and L-DOPA, respectively. Tyrosinases have been described as capable to use those betaxanthins [ GandiaHerr05a ] as substrates for further metabolization. Tyrosine-betaxanthin None None None 10.98 10.365 8.44 9.79 8.445 9.63 7.69 9.58 10.645 10.025 9.85 9.925 7.42 9.92 9.59 9.43 11.1 10.515 392.2893990_MZ C18H18N2O7_circa Un 1.0 None None None None Provisional assignment. Portulacaxanthin II is involved in betaxanthin biosynthesis (via dopaxanthin) pathway. This pathway demonstrates the formation of betaxanthins such as portulacaxanthin II and dopaxanthin by means of non-enzymatic condensation from the amino acids L-tyrosine and L-DOPA, respectively. Tyrosinases have been described as capable to use those betaxanthins [ GandiaHerr05a ] as substrates for further metabolization. Tyrosine-betaxanthin None None None 7.115 6.815 8.39 6.85 1.04 9.71 3.6 6.97 8.535 7.265 7.665 8.51 6.8 8.0 4.495 7.475 6.74 6.945 393.0345479_MZ C18H18N2O7 Un 1.0 None None None None Putative assignment. Portulacaxanthin II is involved in betaxanthin biosynthesis (via dopaxanthin) pathway. This pathway demonstrates the formation of betaxanthins such as portulacaxanthin II and dopaxanthin by means of non-enzymatic condensation from the amino acids L-tyrosine and L-DOPA, respectively. Tyrosinases have been described as capable to use those betaxanthins [ GandiaHerr05a ] as substrates for further metabolization. Tyrosine-betaxanthin None None None 4.95 6.085 0.165 5.91 6.215 5.51 3.58 5.54 4.955 5.38 5.465 5.425 5.87 4.305 5.085 5.76 3.92 5.04 393.1102952_MZ C18H18N2O7 Un 1.0 None None None None Portulacaxanthin II is involved in betaxanthin biosynthesis (via dopaxanthin) pathway. This pathway demonstrates the formation of betaxanthins such as portulacaxanthin II and dopaxanthin by means of non-enzymatic condensation from the amino acids L-tyrosine and L-DOPA, respectively. Tyrosinases have been described as capable to use those betaxanthins [ GandiaHerr05a ] as substrates for further metabolization. Tyrosine-betaxanthin None None None 4.65 4.74 4.85 1.77 0.87 393.1542072_MZ C18H18N2O7 Un 1.0 None None None None Putative assignment. Portulacaxanthin II is involved in betaxanthin biosynthesis (via dopaxanthin) pathway. This pathway demonstrates the formation of betaxanthins such as portulacaxanthin II and dopaxanthin by means of non-enzymatic condensation from the amino acids L-tyrosine and L-DOPA, respectively. Tyrosinases have been described as capable to use those betaxanthins [ GandiaHerr05a ] as substrates for further metabolization. Tyrosine-betaxanthin None None None 6.905 6.845 7.52 6.96 6.645 7.27 7.93 8.465 6.74 7.465 6.83 7.485 9.18 6.985 6.675 9.515 9.43 6.79 393.1957415_MZ C23H34O4_or_C19H39O6P Un 1.0 None None None None Putative assignment. Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0) (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3) None None None 10.145 10.14 9.74 10.07 9.225 8.77 11.31 10.585 10.34 10.205 11.095 8.735 9.025 10.86 12.17 9.03 9.79 11.205 393.1970645_MZ C23H34O4_or_C19H39O6P Un 1.0 None None None None Putative assignment. Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0) (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3) None None None 7.92 7.01 7.79 7.5 5.315 1.25 9.78 8.56 8.07 8.655 8.765 5.035 6.48 8.85 10.26 4.77 8.33 9.24 393.1972389_MZ C23H34O4_or_C19H39O6P Un 1.0 None None None None Putative assignment. Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0) (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3) None None None 9.725 9.395 9.225 9.13 8.69 8.43 10.735 10.175 9.875 9.675 10.595 8.095 8.385 10.225 11.435 8.525 9.31 10.705 393.1973139_MZ C23H34O4_or_C19H39O6P Un 1.0 None None None None Putative assignment. Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0) (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3) None None None 10.1 9.84 9.785 9.79 9.405 8.72 11.33 10.41 10.025 9.555 10.805 8.65 8.925 10.43 11.205 8.98 10.06 10.7 393.2086645_MZ C23H34O4_or_C19H39O6P Un 1.0 None None None None Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0) (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3) None None None 7.805 7.12 6.75 6.41 8.375 8.46 6.415 7.05 7.3 6.76 6.7 7.065 7.13 6.645 6.6 7.665 6.49 6.525 393.2261866_MZ C23H34O4_or_C19H39O6P Un 1.0 None None None None Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0) (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3) None None None 6.995 5.715 6.36 5.92 6.865 6.28 6.7 6.345 7.67 7.13 6.39 6.705 7.54 6.145 7.035 8.035 6.45 6.475 393.2567808_MZ C23H34O4_or_C19H39O6P Un 1.0 None None None None Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0) (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3) None None None 8.09 7.195 7.82 7.17 7.975 7.34 7.7 7.595 9.275 8.14 7.5 8.025 8.49 7.365 8.28 9.3 7.94 7.68 393.2614348_MZ C23H34O4_or_C19H39O6P Un 1.0 None None None None Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0) (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3) None None None 0.38 0.62 0.47 0.07 0.56 1.86 0.245 4.52 1.025 1.705 4.37 1.49 0.72 1.77 3.73 5.31 4.755 393.2620872_MZ C23H34O4_or_C19H39O6P Un 1.0 None None None None Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0) (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3) None None None 7.37 7.84 5.045 3.56 8.015 6.67 6.335 6.88 10.03 7.89 8.295 6.365 8.825 6.08 9.67 8.98 9.54 8.375 393.2631797_MZ C23H34O4_or_C19H39O6P Un 1.0 None None None None Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0) (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3) None None None 7.225 6.92 2.405 0.09 5.155 8.88 0.75 8.925 8.755 7.5 8.8 5.365 4.485 2.205 6.405 8.37 10.24 9.42 393.2632182_MZ C23H34O4_or_C19H39O6P Un 1.0 None None None None Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0) (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3) None None None 2.48 5.545 0.03 2.415 5.67 0.005 6.66 4.785 4.75 5.62 3.62 0.97 0.33 0.35 6.115 8.89 7.015 393.2640160_MZ C23H34O4_or_C19H39O6P Un 1.0 None None None None Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0) (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3) None None None 11.115 8.875 9.185 5.82 10.865 10.5 9.625 9.265 13.05 11.875 9.57 10.35 12.295 8.21 12.72 13.51 11.82 9.33 394.0968172_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 3.98 1.95 3.51 3.19 3.2 2.44 2.75 394.1370839_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 5.865 6.97 6.25 7.63 8.615 7.61 6.035 6.585 6.005 7.015 6.77 7.89 8.055 6.125 6.235 7.31 8.14 6.715 395.0307245_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 3.75 5.025 2.27 4.42 4.99 4.73 0.06 3.995 3.83 4.445 4.24 4.005 4.84 3.245 2.755 4.06 1.87 3.7 395.0308778_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 3.77 5.86 3.6 3.895 4.2 2.59 4.095 3.595 2.67 395.1940251_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 4.48 7.15 5.87 6.97 7.75 6.07 4.62 5.59 5.98 6.085 6.385 7.295 7.03 6.705 5.74 7.355 6.97 5.965 395.1974927_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 4.19 6.68 4.59 6.42 7.345 6.71 3.33 4.79 5.235 5.67 5.985 6.09 6.79 6.25 5.14 5.805 6.45 5.38 395.2006265_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 6.08 4.76 3.94 4.75 3.7 3.13 6.285 5.405 5.35 4.815 5.7 3.13 3.065 5.64 6.945 2.615 4.67 6.025 395.2202941_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 2.95 3.73 2.98 3.65 395.2402011_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 2.16 4.81 3.115 5.3 4.645 4.405 4.07 4.355 3.37 2.87 4.815 5.135 4.805 5.21 5.68 395.2439338_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 2.57 1.935 1.87 5.875 3.22 5.01 1.69 2.29 2.96 3.64 6.315 4.8 3.4 395.2656508_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 5.24 5.265 3.73 5.06 4.66 2.14 5.4 5.25 5.285 4.63 5.215 5.505 5.12 5.255 4.105 5.875 5.27 5.075 395.2931512_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 11.005 10.22 9.795 10.37 10.76 11.8 9.9 10.925 11.8 11.36 11.195 11.08 11.385 11.485 10.09 11.84 11.73 10.56 396.1133047_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 3.04 1.4 1.29 2.24 2.5 2.95 1.345 1.875 2.635 2.045 2.105 2.11 1.82 1.925 2.11 2.66 1.95 2.16 396.1280163_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 3.26 6.52 6.015 3.97 2.3 3.49 3.18 4.21 5.175 2.28 4.635 396.1516356_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 4.78 4.09 7.81 5.88 2.77 7.87 3.59 5.37 5.26 4.825 4.995 7.6 4.57 4.05 3.83 10.0 396.1778995_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 4.27 2.525 4.26 2.43 3.595 8.93 5.415 6.87 4.55 5.965 2.72 6.265 5.805 2.88 4.8 6.565 397.1711889_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 1.99 2.625 5.14 0.64 2.29 6.15 3.165 3.425 7.64 4.57 5.215 0.3 3.29 5.54 2.87 3.79 5.07 397.1871096_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 6.605 7.34 5.065 7.35 5.94 5.8 6.815 6.585 6.79 6.13 7.45 4.835 5.58 6.795 8.0 5.065 6.06 7.56 397.2043506_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 9.69 9.735 9.57 9.93 9.435 8.69 10.575 9.715 10.135 9.67 9.9 9.14 9.25 10.01 9.75 9.255 9.59 9.915 397.2052361_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 7.045 4.84 1.47 2.48 1.64 4.25 1.5 1.87 397.2056036_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 7.99 2.45 4.98 1.96 6.83 9.63 1.95 1.66 1.89 0.52 397.2077008_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 9.165 8.2 8.67 8.66 7.97 9.03 9.115 8.79 8.925 8.645 8.62 8.675 8.645 8.62 8.54 9.035 8.98 8.615 397.2222939_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 3.475 4.115 4.87 4.32 3.695 4.58 3.33 3.66 5.205 3.62 1.91 3.81 5.84 3.05 4.72 397.2382563_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 7.26 6.975 7.61 7.54 6.605 5.76 7.9 7.095 7.36 7.285 7.375 6.12 6.245 7.04 7.5 6.605 6.67 7.085 398.1454537_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 6.935 7.3 8.03 7.0 7.85 7.03 7.045 6.895 6.33 7.03 6.625 7.955 8.315 6.485 7.505 8.145 7.67 7.135 398.1645161_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 1.79 0.18 2.32 2.36 5.26 1.74 1.6 2.515 2.56 4.17 4.38 2.09 3.4 398.1936805_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 10.025 9.015 9.365 9.07 9.675 9.62 12.34 9.725 11.495 9.445 9.945 9.165 9.29 10.46 9.205 9.335 9.49 10.245 399.1508738_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 5.2 0.39 3.52 6.7 3.87 1.53 3.64 3.825 2.945 3.115 4.535 4.89 5.14 2.77 3.24 399.1528078_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 5.73 4.965 6.315 5.07 5.445 5.35 5.61 5.035 5.725 5.05 5.225 4.19 5.15 5.265 4.88 4.855 5.01 5.125 399.1540790_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 6.755 6.34 7.215 6.54 6.69 6.62 6.825 6.065 6.54 5.675 5.705 6.77 6.105 6.085 5.87 6.545 6.36 5.885 399.1835241_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 4.67 4.77 2.36 2.31 1.4 3.61 3.51 3.385 399.1854066_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 10.175 7.89 9.67 8.75 11.705 8.23 9.39 9.225 9.6 8.33 10.54 8.775 8.875 9.845 10.08 9.785 10.89 9.775 399.1869467_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 3.225 1.83 4.405 2.83 6.085 6.45 3.21 5.745 5.265 5.3 3.905 4.235 5.63 4.605 4.96 5.345 399.1871730_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 7.92 6.09 7.355 6.53 8.59 3.0 8.385 6.925 7.54 6.925 8.0 6.105 6.44 7.805 8.545 7.835 8.23 7.805 399.1959404_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 6.515 6.5 6.485 6.25 5.4 5.59 7.095 6.335 6.88 6.38 6.165 6.27 5.805 6.41 6.13 6.155 5.91 6.45 399.1960750_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 5.99 6.98 6.275 6.83 6.745 5.9 7.92 7.02 7.605 7.54 7.54 5.865 6.93 7.66 7.335 5.95 6.69 7.24 399.1976879_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 9.39 9.33 9.625 9.43 9.3 9.15 9.835 9.275 9.63 9.29 9.325 9.01 8.995 9.495 9.39 9.425 9.04 9.25 399.2036356_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 7.71 7.745 7.59 8.05 7.625 6.44 8.785 8.005 8.475 8.155 8.29 7.0 7.315 8.335 8.315 6.805 7.63 8.125 399.2091123_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 9.665 9.7 9.75 9.87 9.585 8.94 10.42 9.76 10.12 9.575 9.76 9.455 9.26 10.08 9.71 9.57 9.79 9.885 399.3093077_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 2.485 4.415 2.705 3.42 3.625 4.0 2.17 2.965 4.625 4.79 4.625 2.495 4.365 4.215 3.36 5.345 6.07 3.49 400.1509556_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 5.005 7.45 4.03 6.67 7.93 6.46 4.945 5.155 5.62 6.32 7.07 7.57 8.425 5.845 6.025 6.21 7.66 8.33 400.1521968_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 4.49 6.4 5.47 6.29 7.975 6.85 4.645 5.025 6.735 5.445 6.175 7.18 7.25 4.505 4.685 6.385 7.69 5.005 400.2000745_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 7.35 7.05 7.46 7.92 7.63 6.43 8.17 7.88 7.66 7.52 7.88 7.24 7.65 7.73 7.49 6.035 7.43 7.94 400.2028900_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 5.125 4.88 5.75 5.89 4.47 3.75 5.58 5.505 5.25 5.065 5.38 4.2 5.4 5.535 4.315 3.795 4.59 5.45 401.1636497_MZ C15H28O7P2 Un 1.0 None None None None Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 3.565 5.33 2.44 2.8 2.665 2.4 2.165 2.375 1.66 3.68 3.41 401.1640473_MZ C15H28O7P2 Un 1.0 None None None None Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 4.36 4.3 4.065 1.505 5.05 2.87 7.11 3.39 3.38 401.1991667_MZ C15H28O7P2 Un 1.0 None None None None Putative assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 8.35 8.33 8.21 8.2 8.43 7.1 9.09 8.36 8.725 8.175 8.535 7.99 7.79 8.75 8.36 8.085 8.64 8.62 401.2665655_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 2.61 3.5 2.37 4.5 1.295 3.955 3.5 3.805 3.84 4.13 1.795 2.39 3.38 3.25 0.735 1.49 3.615 402.1976535_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 1.76 3.4 5.3 1.26 2.535 3.44 3.12 2.43 2.38 3.515 403.1761447_MZ C27H48O2_circa Un 1.0 None None None None Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane None None None 4.79 5.84 4.68 6.16 5.085 5.03 5.64 5.585 5.42 5.675 5.565 5.07 6.01 5.755 5.66 3.75 5.31 5.385 403.1784322_MZ C27H48O2_circa Un 1.0 None None None None Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane None None None 2.47 5.2 2.12 2.85 4.615 5.36 4.8 6.65 3.51 1.98 3.36 2.86 2.15 4.87 5.38 403.1801678_MZ C27H48O2_circa Un 1.0 None None None None Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane None None None 7.51 2.93 4.01 2.235 3.655 3.8 2.39 2.27 403.1836045_MZ C27H48O2_circa Un 1.0 None None None None Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane None None None 1.66 1.145 3.6 0.0 0.38 2.645 0.73 1.11 0.0 2.61 0.9 1.96 1.045 2.89 0.29 3.4 1.33 403.2028291_MZ C27H48O2_circa Un 1.0 None None None None Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane None None None 2.98 2.38 3.81 3.3 5.155 5.83 4.28 6.3 6.41 2.97 6.565 403.2057989_MZ C27H48O2_circa Un 1.0 None None None None Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane None None None 9.14 9.15 9.68 8.96 9.97 9.09 9.895 9.305 9.42 9.17 9.11 8.575 9.285 9.625 9.205 9.8 9.66 8.845 403.2413955_MZ C27H48O2 Un 1.0 None None None None Putative assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane None None None 11.995 12.175 10.86 11.56 12.555 13.19 11.49 11.965 12.57 12.22 12.155 12.26 12.475 12.21 11.225 13.51 12.45 11.81 403.2493281_MZ C27H48O2 Un 1.0 None None None None Putative assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane None None None 6.575 6.695 7.08 3.68 6.815 7.58 7.94 5.985 7.2 6.52 6.45 7.12 6.415 7.58 7.57 7.76 6.66 6.65 403.2594460_MZ C27H48O2 Un 1.0 None None None None Putative assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane None None None 7.01 6.62 7.46 6.29 7.3 5.67 10.065 7.11 7.46 6.685 6.995 6.615 5.18 7.65 7.905 5.15 7.13 7.47 404.2181360_MZ C27H48O2_circa Un 1.0 None None None None Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane None None None 1.07 2.64 5.22 4.83 2.8 4.935 4.32 4.245 4.515 6.585 2.4 3.02 2.705 5.07 3.42 1.86 4.59 405.0716461_MZ C24H38O5_circa Un 1.0 None None None None Provisional assignment. 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid None None None 3.98 4.87 4.73 7.755 6.665 405.1088739_MZ C24H38O5_circa Un 1.0 None None None None Provisional assignment. 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid None None None 4.29 1.315 5.745 5.78 3.05 1.48 5.255 5.11 3.47 4.56 4.1 2.935 3.0 3.6 3.62 2.91 3.6 405.1451068_MZ C24H38O5 Un 1.0 None None None None Putative assignment. 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid None None None 2.33 8.065 4.63 2.775 4.895 405.1546037_MZ C24H38O5 Un 1.0 None None None None Putative assignment. 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid None None None 5.775 6.2 5.51 6.15 6.015 3.28 8.805 7.15 7.36 6.41 7.575 4.105 4.515 7.755 8.58 3.525 6.3 7.77 405.1596284_MZ C24H38O5 Un 1.0 None None None None Putative assignment. 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid None None None 4.645 5.635 5.19 5.25 5.31 3.49 9.06 6.18 7.025 5.515 6.875 4.88 4.255 7.155 7.555 5.45 6.23 6.185 405.2146224_MZ C24H38O5 Un 1.0 None None None None Putative assignment. 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid None None None 7.03 7.945 6.52 8.75 6.475 4.08 7.31 8.585 8.01 8.345 9.405 5.785 7.12 7.61 9.025 5.595 8.11 9.365 405.2170607_MZ C24H38O5 Un 1.0 None None None None Putative assignment. 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid None None None 2.09 1.335 1.56 2.2 2.045 1.46 0.51 2.5 2.71 2.12 1.505 2.49 2.29 0.88 0.63 1.465 405.2217304_MZ C24H38O5 Un 1.0 None None None None Putative assignment. 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid None None None 6.83 7.585 6.645 6.86 7.815 7.53 7.735 7.285 7.23 7.055 6.64 6.48 7.365 8.04 6.595 7.48 8.71 6.845 405.2269929_MZ C24H38O5 Un 1.0 None None None None 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid None None None 9.815 10.4 9.49 9.92 10.215 10.91 9.97 9.625 10.23 9.69 9.76 10.05 10.265 10.61 9.58 10.85 11.39 9.645 405.2646919_MZ C24H38O5 Un 1.0 None None None None 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid None None None 12.375 12.465 12.91 10.86 10.595 13.0 12.42 12.44 13.4 11.75 12.565 13.62 11.305 12.64 12.335 12.135 11.51 12.255 405.2648992_MZ C24H38O5 Un 1.0 None None None None 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid None None None 8.975 9.295 11.38 7.79 7.25 10.71 8.31 8.53 10.39 8.63 8.93 10.355 8.305 10.115 8.365 10.165 8.96 9.295 405.3026923_MZ C25H42O4 Un 1.0 None None None None Monoglyceride (0:0/22:4(7Z,10Z,13Z,16Z)/0:0) or Monoglyceride (22:4(7Z,10Z,13Z,16Z)/0:0/0:0) 1-Monoacylglyceride; 1-Monoacylglycerol; 2-(7Z; 10Z; 13Z; 16Z-Docosatetraenoyl)-rac-glycerol; 2-Adrenoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/22:4); MAG(0:0/22:4n6); MAG(0:0/22:4w6); MAG(22:4); MG(0:0/22:4); MG(0:0/22:4n6); MG(0:0/22:4w6); MG(22:4) None None None 3.82 3.15 2.965 4.53 3.665 5.065 4.18 3.58 406.1362753_MZ C25H42O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride (0:0/22:4(7Z,10Z,13Z,16Z)/0:0) or Monoglyceride (22:4(7Z,10Z,13Z,16Z)/0:0/0:0) 1-Monoacylglyceride; 1-Monoacylglycerol; 2-(7Z; 10Z; 13Z; 16Z-Docosatetraenoyl)-rac-glycerol; 2-Adrenoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/22:4); MAG(0:0/22:4n6); MAG(0:0/22:4w6); MAG(22:4); MG(0:0/22:4); MG(0:0/22:4n6); MG(0:0/22:4w6); MG(22:4) None None None 2.73 5.675 5.7 0.01 0.975 2.49 4.38 406.2185625_MZ C25H42O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride (0:0/22:4(7Z,10Z,13Z,16Z)/0:0) or Monoglyceride (22:4(7Z,10Z,13Z,16Z)/0:0/0:0) 1-Monoacylglyceride; 1-Monoacylglycerol; 2-(7Z; 10Z; 13Z; 16Z-Docosatetraenoyl)-rac-glycerol; 2-Adrenoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/22:4); MAG(0:0/22:4n6); MAG(0:0/22:4w6); MAG(22:4); MG(0:0/22:4); MG(0:0/22:4n6); MG(0:0/22:4w6); MG(22:4) None None None 7.655 7.945 8.22 8.03 8.495 6.74 9.04 8.06 8.585 8.385 8.23 7.7 7.605 8.53 8.3 7.705 8.0 7.945 406.2340309_MZ C25H42O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride (0:0/22:4(7Z,10Z,13Z,16Z)/0:0) or Monoglyceride (22:4(7Z,10Z,13Z,16Z)/0:0/0:0) 1-Monoacylglyceride; 1-Monoacylglycerol; 2-(7Z; 10Z; 13Z; 16Z-Docosatetraenoyl)-rac-glycerol; 2-Adrenoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/22:4); MAG(0:0/22:4n6); MAG(0:0/22:4w6); MAG(22:4); MG(0:0/22:4); MG(0:0/22:4n6); MG(0:0/22:4w6); MG(22:4) None None None 8.84 8.58 9.655 9.79 9.215 6.96 9.335 9.26 9.57 9.485 9.745 8.84 8.69 9.47 8.935 9.155 8.91 8.76 406.2921551_MZ C20H36O7_circa Un 1.0 None None None None Provisional assignment. Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 5; 6-Hydroxyprostaglandin F1alpha; Prostaglandins None None None 5.435 7.06 3.745 5.7 4.99 6.77 5.08 6.265 7.345 6.715 6.56 7.37 6.38 7.29 5.035 8.42 6.39 4.9 407.1754491_MZ C20H36O7 Un 1.0 None None None None Putative assignment. Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 5; 6-Hydroxyprostaglandin F1alpha; Prostaglandins None None None 9.8 8.485 9.255 8.74 8.335 6.82 11.695 10.12 9.97 9.645 10.335 6.985 7.75 10.505 11.52 7.77 9.26 10.59 407.1797597_MZ C20H36O7 Un 1.0 None None None None Putative assignment. Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 5; 6-Hydroxyprostaglandin F1alpha; Prostaglandins None None None 3.46 5.03 5.445 3.39 5.295 4.375 2.205 4.21 4.46 3.905 5.69 5.38 3.445 6.005 5.035 4.64 4.72 407.1811922_MZ C20H36O7 Un 1.0 None None None None Putative assignment. Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 5; 6-Hydroxyprostaglandin F1alpha; Prostaglandins None None None 3.1 4.005 2.76 4.55 3.03 407.1920225_MZ C20H36O7 Un 1.0 None None None None Putative assignment. Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 5; 6-Hydroxyprostaglandin F1alpha; Prostaglandins None None None 7.77 6.77 8.635 6.04 6.065 8.52 7.405 7.6 6.995 7.095 7.06 6.565 6.49 7.19 7.22 6.19 6.4 6.93 407.1969300_MZ C20H36O7 Un 1.0 None None None None Putative assignment. Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 5; 6-Hydroxyprostaglandin F1alpha; Prostaglandins None None None 6.585 7.065 6.89 8.31 6.84 4.89 8.18 7.455 7.495 7.3 7.395 5.685 6.62 8.135 8.395 6.875 7.59 7.22 407.2260518_MZ C20H36O7 Un 1.0 None None None None Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 5; 6-Hydroxyprostaglandin F1alpha; Prostaglandins None None None 5.91 6.18 6.04 6.58 6.29 5.7 6.585 6.86 6.065 6.71 6.305 5.69 6.645 6.475 6.405 4.435 6.15 6.775 407.2292046_MZ C20H36O7 Un 1.0 None None None None Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 5; 6-Hydroxyprostaglandin F1alpha; Prostaglandins None None None 4.105 5.755 3.87 6.1 3.715 4.53 5.64 5.225 5.61 6.01 4.375 5.38 6.07 5.22 5.53 6.445 407.2746459_MZ C24H40O5 Un 1.0 None None None None 3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid 17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin None None None 5.72 7.555 4.75 6.59 7.515 7.28 5.815 6.25 7.79 7.245 6.94 7.405 7.165 7.71 5.7 9.01 8.02 7.125 407.2762505_MZ C24H40O5 Un 1.0 None None None None 3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid 17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin None None None 6.915 7.415 6.16 5.81 6.325 6.35 6.205 6.415 8.465 8.165 6.83 8.14 8.775 8.72 8.17 8.86 7.14 7.05 407.2771087_MZ C24H40O5 Un 1.0 None None None None 3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid 17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin None None None 3.85 4.28 3.89 5.56 5.18 5.45 3.76 5.98 5.19 1.84 2.485 0.88 5.965 5.61 2.745 407.2777872_MZ C24H40O5 Un 1.0 None None None None 3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid 17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin None None None 3.6 4.95 3.21 6.105 4.905 2.845 4.77 3.935 5.23 2.28 407.2799155_MZ C24H40O5 Un 1.0 None None None None 3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid 17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin None None None 11.735 11.75 10.455 10.99 9.97 11.04 10.19 11.86 12.065 11.96 12.005 11.44 11.325 12.895 11.54 12.0 12.15 12.02 407.2799798_MZ C24H40O5 Un 1.0 None None None None 3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid 17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin None None None 13.62 12.72 15.645 11.61 11.76 15.74 13.015 13.025 13.825 12.855 11.865 15.02 12.91 14.135 12.795 15.04 11.9 12.36 407.2799806_MZ C24H40O5 Un 1.0 None None None None 3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid 17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin None None None 16.875 16.085 16.1 16.1 14.48 16.93 15.135 16.665 16.09 15.75 16.575 16.455 15.255 16.535 16.5 16.5 15.66 16.57 407.2802183_MZ C24H40O5 Un 1.0 None None None None 3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid 17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin None None None 5.71 4.89 1.73 2.91 5.225 4.175 3.455 4.0 3.965 5.18 1.93 6.93 3.54 407.9997241_MZ C24H40O5_circa Un 1.0 None None None None Provisional assignment. 3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid 17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin None None None 2.195 4.48 1.11 2.16 5.56 0.56 408.2836929_MZ C19H39O7P_circa Un 1.0 None None None None Provisional assignment. LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0) 2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0) None None None 4.335 5.82 3.935 1.65 3.45 4.59 3.97 6.325 5.82 5.54 5.455 3.635 6.265 5.58 6.08 5.225 409.0950719_MZ C19H39O7P_circa Un 1.0 None None None None Provisional assignment. LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0) 2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0) None None None 3.76 4.125 4.84 1.57 3.66 2.335 3.99 2.505 3.405 3.905 4.185 4.14 3.45 3.79 3.09 4.57 2.75 409.1580328_MZ C19H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0) 2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0) None None None 6.22 5.32 5.815 5.66 5.535 6.4 5.755 5.535 4.405 4.62 5.685 5.57 4.47 5.42 6.375 6.16 5.18 5.2 409.1622343_MZ C19H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0) 2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0) None None None 5.275 6.73 4.925 6.71 7.315 5.81 5.44 5.475 5.445 6.27 6.245 7.175 7.845 5.865 6.12 7.18 7.37 5.925 409.1841048_MZ C19H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0) 2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0) None None None 2.03 3.165 0.69 1.3 1.03 4.3 0.14 3.83 1.69 409.1907990_MZ C19H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0) 2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0) None None None 10.605 10.225 10.135 10.14 10.445 8.13 12.625 11.065 11.35 10.725 11.475 8.525 9.685 11.555 12.57 9.87 10.65 11.625 409.1911989_MZ C19H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0) 2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0) None None None 6.865 6.365 6.33 6.55 6.63 5.22 8.925 7.25 7.805 6.96 7.735 5.11 5.63 8.23 8.37 5.46 6.96 8.145 409.1920238_MZ C19H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0) 2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0) None None None 5.25 5.72 4.11 5.75 6.17 4.17 8.5 5.615 7.3 5.975 7.22 3.57 5.1 7.205 7.685 5.715 6.53 7.05 409.2558658_MZ C19H39O7P Un 1.0 None None None None LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0) 2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0) None None None 1.515 2.25 3.745 0.33 4.945 0.47 5.58 0.495 5.68 3.73 3.585 0.11 4.78 3.105 4.79 7.665 5.78 3.06 409.2560099_MZ C19H39O7P Un 1.0 None None None None LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0) 2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0) None None None 3.25 0.64 1.13 4.63 1.6 4.73 2.56 2.615 1.9 1.705 1.655 1.025 6.55 3.64 2.22 409.2560707_MZ C19H39O7P Un 1.0 None None None None LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0) 2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0) None None None 1.27 2.63 0.55 3.405 3.24 5.17 5.955 3.83 4.395 3.27 4.37 3.995 6.875 6.44 4.77 409.2577695_MZ C19H39O7P Un 1.0 None None None None LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0) 2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0) None None None 2.06 2.705 0.06 3.71 2.65 1.22 5.665 4.6 2.315 3.465 2.985 2.785 2.78 6.425 5.27 4.01 409.2593645_MZ C19H39O7P Un 1.0 None None None None LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0) 2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0) None None None 3.525 0.61 4.535 0.44 3.51 2.18 1.485 3.32 2.845 0.39 6.325 3.35 0.26 410.1652839_MZ C19H25NO7S Un 1.0 None None None None 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 6.49 7.67 7.0 7.31 8.005 6.75 5.59 6.46 6.885 6.975 6.65 7.79 7.52 7.58 5.965 7.18 7.54 6.73 410.1668347_MZ C19H25NO7S Un 1.0 None None None None 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 5.105 6.11 2.68 5.55 6.93 5.08 4.385 4.65 4.79 5.195 5.52 5.85 6.845 5.21 4.92 4.415 6.2 5.315 410.2459091_MZ C19H25NO7S Un 1.0 None None None None Putative assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 8.27 7.725 7.735 7.72 7.43 7.69 8.86 8.005 8.725 8.1 8.14 8.365 8.02 8.02 7.89 8.715 8.42 8.0 411.0975640_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 2.76 1.75 3.345 0.17 4.72 1.42 1.65 0.945 1.835 1.19 2.88 3.145 1.1 1.53 2.465 1.19 0.575 411.1551891_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 5.2 4.235 4.445 4.7 4.245 5.55 4.56 4.815 2.815 3.395 4.82 4.505 3.6 4.085 4.985 4.745 4.21 3.99 411.1867681_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 7.45 0.41 7.565 2.99 5.24 4.5 3.49 1.3 2.73 5.245 2.93 5.37 411.2121666_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 2.72 3.03 2.91 2.67 5.025 4.135 3.39 3.48 4.51 1.635 4.31 4.355 3.87 4.48 411.2174123_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 10.88 10.995 10.525 10.9 10.98 10.22 11.39 10.805 11.585 10.92 11.03 10.445 10.755 11.355 10.895 11.05 11.31 10.925 411.2307971_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 7.42 7.33 7.24 7.18 7.335 7.44 8.37 7.565 8.125 7.57 7.515 7.0 7.195 7.9 7.16 7.41 7.55 7.45 411.2357713_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 3.06 2.66 5.44 3.375 4.28 3.68 3.52 3.06 4.525 5.74 3.66 4.88 5.77 411.2727444_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 7.215 6.87 6.245 6.53 6.945 7.09 7.395 7.345 7.94 7.455 7.385 7.185 7.275 7.795 6.75 7.83 7.55 7.07 411.7091179_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 3.48 5.34 3.43 4.92 2.405 3.525 412.1937266_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 4.3 5.67 5.93 6.01 5.71 5.88 5.81 6.21 3.98 4.02 5.12 3.46 4.14 4.9 6.34 4.535 4.88 5.755 413.0621266_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 5.85 5.545 2.03 4.65 6.175 5.52 2.05 1.615 1.84 4.345 5.045 5.11 5.22 1.49 2.825 5.36 5.25 4.31 413.1037152_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 4.745 3.115 6.175 3.97 4.54 5.72 6.13 5.505 4.11 3.2 5.79 4.885 4.565 5.445 6.125 5.595 5.29 5.755 413.1276877_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 5.42 5.135 7.045 4.0 5.25 5.91 5.18 5.995 4.785 4.34 4.515 5.555 6.285 4.295 4.48 2.975 3.19 3.57 413.1396432_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 3.35 4.825 2.08 3.96 2.1 2.82 2.495 3.515 3.77 5.08 2.73 413.1554381_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 3.7 2.93 6.895 3.34 3.325 4.745 0.96 3.29 4.555 413.1653366_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 5.185 2.105 6.09 6.46 8.245 4.61 7.09 4.05 5.135 5.18 3.805 2.2 8.545 3.695 4.275 4.82 4.01 2.975 413.1694947_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 5.02 1.99 7.21 5.25 7.875 7.065 4.325 5.855 5.625 5.42 2.48 7.3 4.685 5.015 4.64 3.94 4.865 413.1984228_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 2.53 0.62 2.755 1.27 2.57 3.13 3.965 2.69 2.065 2.75 3.015 4.065 3.97 2.56 2.785 2.94 1.9 413.2006601_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 5.705 2.07 11.35 1.83 5.455 6.28 5.265 5.01 5.96 7.47 3.87 2.0 3.325 5.305 7.205 5.825 6.13 5.32 413.2013159_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 3.945 2.93 5.995 1.37 3.36 4.1 6.225 4.205 4.435 4.655 5.155 2.85 4.4 5.335 3.42 5.36 5.18 413.2048267_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 3.62 3.96 5.76 3.25 4.47 8.985 5.92 6.79 6.63 7.215 3.83 2.795 7.075 7.835 3.215 5.45 7.41 413.2084109_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 5.855 7.95 7.08 3.5 5.005 2.79 4.03 4.34 4.355 4.19 3.635 6.21 1.91 413.2272750_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 6.325 6.395 6.395 6.65 6.3 6.22 6.95 6.255 6.895 6.4 6.585 6.165 5.95 6.72 6.635 6.59 6.31 6.455 413.2327573_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 4.555 4.24 4.44 4.84 4.375 4.96 4.6 4.265 5.02 4.235 4.39 4.24 4.54 4.73 3.955 4.755 3.83 4.28 413.2352824_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 5.52 5.55 5.505 5.08 5.625 6.41 5.785 5.54 5.915 5.265 5.03 5.11 5.515 5.675 5.32 5.93 5.01 5.185 413.2359601_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 7.285 7.345 7.025 7.49 7.31 7.39 7.73 7.16 7.55 7.0 7.495 6.905 6.805 7.7 6.72 7.315 7.52 7.175 413.2516299_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 0.35 0.06 0.95 0.59 2.515 0.445 1.34 0.32 1.21 0.595 0.47 1.42 3.82 1.415 0.59 413.2523769_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 1.195 2.79 1.29 4.465 3.47 2.33 3.545 2.02 4.155 4.47 4.99 4.67 3.62 413.2541472_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 2.46 2.83 3.08 2.3 3.95 3.995 4.67 413.2605498_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 10.895 10.815 10.985 10.79 11.035 11.51 11.05 10.68 11.155 10.58 10.74 10.775 10.76 10.98 10.595 11.62 10.84 10.7 413.3039515_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 11.335 10.64 10.63 10.66 10.965 12.42 9.93 11.24 12.23 11.785 11.595 11.535 11.705 11.965 10.48 12.225 12.04 10.875 414.2930928_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 3.15 3.4 4.145 3.67 2.36 2.29 4.055 3.14 4.07 4.19 3.33 1.97 3.32 3.94 3.015 4.13 5.51 3.27 415.0702883_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 5.16 2.79 4.25 2.14 3.07 4.85 5.645 1.14 4.745 2.76 5.815 4.42 415.0846061_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 5.755 5.58 0.23 7.1 5.88 0.12 1.755 2.455 3.285 4.535 2.01 6.175 1.215 3.77 4.18 3.28 3.74 415.1689011_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 7.21 6.305 6.75 6.65 6.275 5.13 9.675 7.585 7.47 6.815 7.03 5.765 6.53 7.285 7.555 5.45 5.84 7.71 415.1753658_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 6.46 4.22 6.34 5.8 7.83 2.3 6.63 4.755 5.99 6.105 4.565 5.285 4.965 5.985 6.405 5.755 6.28 5.31 415.1756364_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 5.93 5.785 6.275 6.29 7.185 6.31 6.505 6.125 6.255 4.72 7.235 6.95 5.96 6.52 7.445 6.045 7.06 6.69 415.1809966_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 8.62 7.4 8.955 8.2 9.6 7.1 9.055 8.2 8.485 8.18 8.635 7.01 9.27 8.19 8.91 8.5 8.41 8.405 415.1810664_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 5.985 4.975 4.91 5.22 8.39 3.65 6.85 5.775 5.78 5.125 6.045 2.7 5.085 6.875 6.305 4.46 7.6 6.81 415.1812300_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 6.45 6.215 7.32 6.69 10.205 5.75 9.37 6.855 8.225 7.05 8.425 4.88 9.37 7.575 7.905 7.195 7.78 7.64 415.1812700_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 5.325 5.825 5.245 5.02 7.02 4.92 8.085 6.41 6.94 5.905 7.275 4.345 7.29 7.43 6.535 6.42 6.91 6.125 415.1819322_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 2.71 3.365 6.695 4.09 5.81 4.23 6.495 4.6 6.145 5.83 5.575 4.735 3.925 5.495 5.345 4.295 5.44 5.71 415.2101513_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 4.04 3.93 8.47 3.57 5.76 6.675 4.675 5.03 5.405 5.66 4.27 3.385 6.055 6.13 4.445 6.55 5.51 415.2161019_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 6.095 5.59 4.19 5.04 3.46 3.02 3.51 3.285 4.06 6.32 5.06 415.2211811_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 3.91 3.91 5.725 4.9 4.535 2.99 5.625 4.48 5.165 4.935 4.78 3.29 4.37 5.61 5.5 4.62 4.13 4.7 415.2404086_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 10.76 10.625 9.92 10.48 10.785 10.64 10.89 10.475 11.57 10.8 10.685 10.605 10.995 10.945 10.445 11.525 11.33 10.665 415.2429643_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 8.915 8.4 7.81 7.78 8.575 10.12 8.46 9.315 9.915 9.285 9.19 8.595 8.7 8.96 8.115 10.04 10.32 9.295 415.2461336_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 12.1 11.445 10.895 11.04 12.065 12.19 11.7 11.5 13.32 12.405 11.6 12.075 12.925 11.63 11.785 13.395 12.21 11.545 416.0611349_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 4.755 5.04 5.29 5.2 0.495 4.24 4.305 4.775 4.665 1.95 4.505 3.33 3.3 4.575 0.09 3.755 416.0628578_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 2.22 4.49 1.19 2.845 3.72 0.01 3.145 0.18 2.86 4.255 2.675 3.44 2.81 3.57 4.16 1.54 2.375 416.2238720_MZ C26H41O4 Un 1.0 None None None None Putative assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 7.09 4.94 5.79 4.66 4.465 7.22 4.8 5.905 5.095 5.335 5.03 7.06 4.83 5.125 5.46 6.955 3.04 4.42 416.3344871_MZ C26H41O4 Un 1.0 None None None None 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 5.62 4.29 3.915 3.9 7.1 0.84 8.88 5.72 8.135 6.89 7.125 5.91 5.11 7.755 6.39 5.255 7.12 7.22 417.0681992_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 5.145 1.45 5.78 3.84 0.39 2.8 5.41 0.61 0.3 2.775 2.12 1.97 2.34 3.615 0.2 2.855 417.1783034_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 4.795 4.765 6.29 4.39 4.855 3.05 6.25 5.705 4.42 4.91 5.955 4.71 5.545 5.805 6.17 4.365 3.06 5.99 417.2067053_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 7.125 6.3 6.39 5.53 7.57 5.91 9.505 8.11 7.78 6.68 8.36 5.595 6.23 7.44 7.965 8.09 7.17 8.425 417.2277735_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 5.05 2.825 4.515 0.47 3.665 5.975 4.69 4.03 3.335 4.975 2.625 2.945 4.28 5.175 3.27 4.1 5.5 417.2290886_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 2.47 5.975 6.83 2.3 4.94 2.8 2.445 3.15 3.05 417.2293377_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 3.76 5.46 3.51 3.95 4.145 417.2563087_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 8.835 8.785 7.725 8.03 8.9 9.41 8.475 8.495 9.975 8.985 8.67 9.025 9.67 8.48 8.57 10.2 9.73 8.595 417.2573797_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include α-tocopherylquinone and epoxy-a-tocopherols. The metabolites a-tocopheronic acid and its lactone, known as the Simon metabolites, are generally believed to be artefacts. In addition to these oxidation products, the other major class of tocopherol metabolites is the carboxyethyl-hydroxychromans.These metabolites are produced in significant amounts in response to excess vitamin E ingestion. Vitamin E is fat-soluble and its utilization requires intestinal fat absorption mechanisms. It is secreted from the intestine into the lymphatic system in chylomicrons which subsequently enter the plasma. Lipolysis of these chylomicrons can result in delivery of vitamin E to tissues, transfer to high-density lipoproteins (and subsequently to other lipoproteins via the phospholipid exchange protein), or retention in chylomicron remnants. These remnants are taken up by the liver. Natural (R,R,R)-α-tocopherol and synthetic 2R-α-tocopherols are then preferentially secreted from the liver into plasma as a result of the specificity of the α-tocopherol transfer protein. This protein, along with the metabolism of excess vitamin E in the liver and excretion into urine and bile, mediate the supply of a-tocopherol in plasma and tissues. 11'-Carboxy-alpha-tocopherol; 2; 5; 7; 8-Tetramethyl-2-(4'; 8'-dimethyl-11'-carboxy-undecyl)-6-chromanol; 2-(11-Carboxy-4; 8-dimethylundecyl)-6-hydroxy-2; 5; 7; 8-tetramethylchroman; RRR-11'-carboxy-alpha-chromanol None None None 8.275 8.14 6.86 7.55 7.885 9.57 7.75 8.55 9.05 8.31 8.4 7.845 7.675 8.075 7.425 9.365 9.6 8.625 417.3313375_MZ C23H45NO4_circa Un 1.0 None None None None Provisional assignment. L-Palmitoylcarnitine is a long-chain acyl fatty acid derivative ester of carnitine which facilitates the transfer of long-chain fatty acids from cytoplasm into mitochondria during the oxidation of fatty acids. L-palmitoylcarnitine, due to its amphipatic character is, like detergents, a surface-active molecule and by changing the membrane fluidity and surface charge can change activity of several enzymes and transporters localized in the membrane. L-palmitoylcarnitine has been also reported to change the activity of certain proteins. On the contrary to carnitine, palmitoylcarnitine was shown to stimulate the activity of caspases 3, 7 and 8 and the level of this long-chain acylcarnitine increased during apoptosis. Palmitoylcarnitine was also reported to diminish completely binding of phorbol esters, the protein kinase C activators and to decrease the autophosphorylation of the enzyme. Apart from these isoform nonspecific phenomena, palmitoylcarnitine was also shown to be responsible for retardation in cytoplasm of protein kinase C isoforms β and δ and, in the case of the latter one, to decrease its interaction with GAP-43. Some of the physico-chemical properties of palmitoylcarnitine may help to explain the need for coenzyme A-carnitine-coenzyme A acyl exchange during mitochondrial fatty acid import. The amphiphilic character of palmitoylcarnitine may also explain its proposed involvement in the pathogenesis of myocardial ischemia. L-Palmitoylcarnitine accumulates in ischemic myocardium and potentially contribute to myocardial damage through alterations in membrane molecular dynamics , one mechanism through which could play an important role in ischemic injury. Palmitoylcarnitine is characteristically elevated in carnitine palmitoyltransferase II deficiency, late-onset (OMIM 255110). (PMID 2540838, 15363641, 8706815). (+)-palmitoylcarnitine; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoate; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoic acid; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoate; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoic acid; 3-Carboxy-N; N; N-trimethyl-2-[(1-oxohexadecyl)oxy]-1-Propanaminium; D-Palmitylcarnitine; Hexadecanoyl-L-carnitine; Hexadecenoyl carnitine; L(-)-Palmitylcarnitine; L-Carnitine palmitoyl ester; L-Palmitoyl-L-carnitine; Palmitoyl D-carnitine; Palmitoyl-(-)-carnitine; Palmitoyl-L-carnitine; Palmityl-L-carnitine None None None 0.015 2.75 0.93 2.04 2.41 8.16 1.565 0.535 2.7 1.775 1.71 2.685 3.06 1.65 0.935 5.24 8.16 4.275 417.3325250_MZ C23H45NO4_circa Un 1.0 None None None None Provisional assignment. L-Palmitoylcarnitine is a long-chain acyl fatty acid derivative ester of carnitine which facilitates the transfer of long-chain fatty acids from cytoplasm into mitochondria during the oxidation of fatty acids. L-palmitoylcarnitine, due to its amphipatic character is, like detergents, a surface-active molecule and by changing the membrane fluidity and surface charge can change activity of several enzymes and transporters localized in the membrane. L-palmitoylcarnitine has been also reported to change the activity of certain proteins. On the contrary to carnitine, palmitoylcarnitine was shown to stimulate the activity of caspases 3, 7 and 8 and the level of this long-chain acylcarnitine increased during apoptosis. Palmitoylcarnitine was also reported to diminish completely binding of phorbol esters, the protein kinase C activators and to decrease the autophosphorylation of the enzyme. Apart from these isoform nonspecific phenomena, palmitoylcarnitine was also shown to be responsible for retardation in cytoplasm of protein kinase C isoforms β and δ and, in the case of the latter one, to decrease its interaction with GAP-43. Some of the physico-chemical properties of palmitoylcarnitine may help to explain the need for coenzyme A-carnitine-coenzyme A acyl exchange during mitochondrial fatty acid import. The amphiphilic character of palmitoylcarnitine may also explain its proposed involvement in the pathogenesis of myocardial ischemia. L-Palmitoylcarnitine accumulates in ischemic myocardium and potentially contribute to myocardial damage through alterations in membrane molecular dynamics , one mechanism through which could play an important role in ischemic injury. Palmitoylcarnitine is characteristically elevated in carnitine palmitoyltransferase II deficiency, late-onset (OMIM 255110). (PMID 2540838, 15363641, 8706815). (+)-palmitoylcarnitine; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoate; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoic acid; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoate; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoic acid; 3-Carboxy-N; N; N-trimethyl-2-[(1-oxohexadecyl)oxy]-1-Propanaminium; D-Palmitylcarnitine; Hexadecanoyl-L-carnitine; Hexadecenoyl carnitine; L(-)-Palmitylcarnitine; L-Carnitine palmitoyl ester; L-Palmitoyl-L-carnitine; Palmitoyl D-carnitine; Palmitoyl-(-)-carnitine; Palmitoyl-L-carnitine; Palmityl-L-carnitine None None None 3.53 5.25 4.015 2.45 7.09 6.15 2.825 3.945 4.66 4.81 4.72 5.21 5.41 5.09 3.015 6.37 9.72 5.055 418.2137120_MZ C23H45NO4 Un 1.0 None None None None Putative assignment. L-Palmitoylcarnitine is a long-chain acyl fatty acid derivative ester of carnitine which facilitates the transfer of long-chain fatty acids from cytoplasm into mitochondria during the oxidation of fatty acids. L-palmitoylcarnitine, due to its amphipatic character is, like detergents, a surface-active molecule and by changing the membrane fluidity and surface charge can change activity of several enzymes and transporters localized in the membrane. L-palmitoylcarnitine has been also reported to change the activity of certain proteins. On the contrary to carnitine, palmitoylcarnitine was shown to stimulate the activity of caspases 3, 7 and 8 and the level of this long-chain acylcarnitine increased during apoptosis. Palmitoylcarnitine was also reported to diminish completely binding of phorbol esters, the protein kinase C activators and to decrease the autophosphorylation of the enzyme. Apart from these isoform nonspecific phenomena, palmitoylcarnitine was also shown to be responsible for retardation in cytoplasm of protein kinase C isoforms β and δ and, in the case of the latter one, to decrease its interaction with GAP-43. Some of the physico-chemical properties of palmitoylcarnitine may help to explain the need for coenzyme A-carnitine-coenzyme A acyl exchange during mitochondrial fatty acid import. The amphiphilic character of palmitoylcarnitine may also explain its proposed involvement in the pathogenesis of myocardial ischemia. L-Palmitoylcarnitine accumulates in ischemic myocardium and potentially contribute to myocardial damage through alterations in membrane molecular dynamics , one mechanism through which could play an important role in ischemic injury. Palmitoylcarnitine is characteristically elevated in carnitine palmitoyltransferase II deficiency, late-onset (OMIM 255110). (PMID 2540838, 15363641, 8706815). (+)-palmitoylcarnitine; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoate; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoic acid; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoate; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoic acid; 3-Carboxy-N; N; N-trimethyl-2-[(1-oxohexadecyl)oxy]-1-Propanaminium; D-Palmitylcarnitine; Hexadecanoyl-L-carnitine; Hexadecenoyl carnitine; L(-)-Palmitylcarnitine; L-Carnitine palmitoyl ester; L-Palmitoyl-L-carnitine; Palmitoyl D-carnitine; Palmitoyl-(-)-carnitine; Palmitoyl-L-carnitine; Palmityl-L-carnitine None None None 4.86 3.16 3.13 2.42 1.42 3.19 3.82 2.12 3.035 3.49 3.21 418.2137210_MZ C23H45NO4 Un 1.0 None None None None Putative assignment. L-Palmitoylcarnitine is a long-chain acyl fatty acid derivative ester of carnitine which facilitates the transfer of long-chain fatty acids from cytoplasm into mitochondria during the oxidation of fatty acids. L-palmitoylcarnitine, due to its amphipatic character is, like detergents, a surface-active molecule and by changing the membrane fluidity and surface charge can change activity of several enzymes and transporters localized in the membrane. L-palmitoylcarnitine has been also reported to change the activity of certain proteins. On the contrary to carnitine, palmitoylcarnitine was shown to stimulate the activity of caspases 3, 7 and 8 and the level of this long-chain acylcarnitine increased during apoptosis. Palmitoylcarnitine was also reported to diminish completely binding of phorbol esters, the protein kinase C activators and to decrease the autophosphorylation of the enzyme. Apart from these isoform nonspecific phenomena, palmitoylcarnitine was also shown to be responsible for retardation in cytoplasm of protein kinase C isoforms β and δ and, in the case of the latter one, to decrease its interaction with GAP-43. Some of the physico-chemical properties of palmitoylcarnitine may help to explain the need for coenzyme A-carnitine-coenzyme A acyl exchange during mitochondrial fatty acid import. The amphiphilic character of palmitoylcarnitine may also explain its proposed involvement in the pathogenesis of myocardial ischemia. L-Palmitoylcarnitine accumulates in ischemic myocardium and potentially contribute to myocardial damage through alterations in membrane molecular dynamics , one mechanism through which could play an important role in ischemic injury. Palmitoylcarnitine is characteristically elevated in carnitine palmitoyltransferase II deficiency, late-onset (OMIM 255110). (PMID 2540838, 15363641, 8706815). (+)-palmitoylcarnitine; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoate; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoic acid; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoate; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoic acid; 3-Carboxy-N; N; N-trimethyl-2-[(1-oxohexadecyl)oxy]-1-Propanaminium; D-Palmitylcarnitine; Hexadecanoyl-L-carnitine; Hexadecenoyl carnitine; L(-)-Palmitylcarnitine; L-Carnitine palmitoyl ester; L-Palmitoyl-L-carnitine; Palmitoyl D-carnitine; Palmitoyl-(-)-carnitine; Palmitoyl-L-carnitine; Palmityl-L-carnitine None None None 7.68 8.42 6.82 8.33 8.6 6.02 8.43 8.125 8.43 8.3 8.415 7.33 8.355 8.92 7.85 8.995 8.96 8.04 418.7168168_MZ C23H45NO4_circa Un 1.0 None None None None Provisional assignment. L-Palmitoylcarnitine is a long-chain acyl fatty acid derivative ester of carnitine which facilitates the transfer of long-chain fatty acids from cytoplasm into mitochondria during the oxidation of fatty acids. L-palmitoylcarnitine, due to its amphipatic character is, like detergents, a surface-active molecule and by changing the membrane fluidity and surface charge can change activity of several enzymes and transporters localized in the membrane. L-palmitoylcarnitine has been also reported to change the activity of certain proteins. On the contrary to carnitine, palmitoylcarnitine was shown to stimulate the activity of caspases 3, 7 and 8 and the level of this long-chain acylcarnitine increased during apoptosis. Palmitoylcarnitine was also reported to diminish completely binding of phorbol esters, the protein kinase C activators and to decrease the autophosphorylation of the enzyme. Apart from these isoform nonspecific phenomena, palmitoylcarnitine was also shown to be responsible for retardation in cytoplasm of protein kinase C isoforms β and δ and, in the case of the latter one, to decrease its interaction with GAP-43. Some of the physico-chemical properties of palmitoylcarnitine may help to explain the need for coenzyme A-carnitine-coenzyme A acyl exchange during mitochondrial fatty acid import. The amphiphilic character of palmitoylcarnitine may also explain its proposed involvement in the pathogenesis of myocardial ischemia. L-Palmitoylcarnitine accumulates in ischemic myocardium and potentially contribute to myocardial damage through alterations in membrane molecular dynamics , one mechanism through which could play an important role in ischemic injury. Palmitoylcarnitine is characteristically elevated in carnitine palmitoyltransferase II deficiency, late-onset (OMIM 255110). (PMID 2540838, 15363641, 8706815). (+)-palmitoylcarnitine; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoate; (3S)-3-hexadecanoyloxy-4-(trimethylammonio)butanoic acid; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoate; (3S)-3-palmitoyloxy-4-(trimethylammonio)butanoic acid; 3-Carboxy-N; N; N-trimethyl-2-[(1-oxohexadecyl)oxy]-1-Propanaminium; D-Palmitylcarnitine; Hexadecanoyl-L-carnitine; Hexadecenoyl carnitine; L(-)-Palmitylcarnitine; L-Carnitine palmitoyl ester; L-Palmitoyl-L-carnitine; Palmitoyl D-carnitine; Palmitoyl-(-)-carnitine; Palmitoyl-L-carnitine; Palmityl-L-carnitine None None None 5.29 3.53 2.47 5.245 419.2123180_MZ C27H48O3_circa Un 1.0 None None None None Provisional assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane (25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol None None None 5.92 3.85 5.77 4.69 4.835 4.3 6.75 5.005 6.385 5.255 6.31 5.42 5.815 5.36 6.6 4.4 5.57 5.86 419.2173786_MZ C27H48O3_circa Un 1.0 None None None None Provisional assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane (25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol None None None 7.275 7.96 7.06 7.54 8.285 6.39 8.485 7.57 8.38 8.05 8.21 7.53 7.905 8.36 7.725 9.095 8.69 7.675 419.2243465_MZ C27H48O3 Un 1.0 None None None None Putative assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane (25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol None None None 7.13 7.545 6.515 7.17 7.705 6.17 8.125 7.555 8.165 7.615 7.78 7.18 7.47 8.045 7.385 8.195 8.22 7.7 419.2337939_MZ C27H48O3 Un 1.0 None None None None Putative assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane (25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol None None None 8.175 7.95 7.285 7.73 8.36 7.89 8.685 8.25 8.635 7.96 8.035 7.945 8.095 8.25 7.3 8.88 8.1 8.06 419.2437496_MZ C27H48O3 Un 1.0 None None None None Putative assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane (25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol None None None 4.9 5.33 3.74 3.235 4.67 4.38 2.61 3.805 6.21 4.91 6.865 5.12 5.74 419.2491751_MZ C27H48O3 Un 1.0 None None None None Putative assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane (25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol None None None 8.45 7.145 8.105 6.92 7.98 9.45 6.605 7.38 6.75 6.55 6.425 8.625 6.695 6.735 6.91 9.01 6.07 5.79 420.1502868_MZ C27H48O3_circa Un 1.0 None None None None Provisional assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane (25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol None None None 7.515 8.07 8.165 7.95 7.525 8.94 6.02 6.64 7.895 7.245 7.39 8.46 8.19 7.26 6.12 10.43 7.1 6.94 420.3213645_MZ C25H38O4_circa Un 1.0 None None None None Provisional assignment. 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0) (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid None None None 6.1 4.45 4.75 5.41 4.72 4.17 5.96 7.185 6.55 4.675 5.07 5.48 4.76 5.13 4.37 5.255 421.0738425_MZ C25H38O4_circa Un 1.0 None None None None Provisional assignment. 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0) (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid None None None 6.015 2.805 8.13 7.22 2.24 0.4 7.6 7.095 2.24 6.41 5.58 1.97 1.445 3.65 5.995 2.06 3.89 5.365 421.2200281_MZ C25H38O4 Un 1.0 None None None None Putative assignment. 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0) (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid None None None 5.655 6.445 6.0 6.06 6.05 4.9 7.19 5.835 7.045 6.805 6.71 6.03 6.435 7.07 6.285 6.79 7.15 6.31 421.2398949_MZ C25H38O4 Un 1.0 None None None None 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0) (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid None None None 7.955 8.915 6.84 8.44 8.97 8.32 9.115 8.4 9.25 8.895 8.78 8.625 8.975 9.255 8.205 9.425 9.22 8.805 421.2575493_MZ C25H38O4 Un 1.0 None None None None 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0) (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid None None None 8.2 9.43 8.515 8.74 9.655 8.6 9.025 7.84 9.54 9.57 9.465 8.605 9.7 9.71 8.06 10.255 9.68 9.325 421.2578068_MZ C25H38O4 Un 1.0 None None None None 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0) (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid None None None 5.5 8.225 3.995 5.72 7.075 6.12 5.38 5.265 7.81 6.5 8.22 7.33 6.845 8.1 5.485 8.95 7.94 8.19 421.2590919_MZ C25H38O4 Un 1.0 None None None None 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0) (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid None None None 9.86 7.805 6.195 6.16 6.88 7.76 7.28 8.83 10.43 10.82 9.755 8.575 9.0 8.475 7.345 9.575 9.12 9.23 421.2594390_MZ C25H38O4 Un 1.0 None None None None 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0) (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid None None None 8.695 9.815 7.13 8.9 10.135 9.39 8.095 8.97 9.905 8.675 9.665 8.735 9.145 10.505 10.01 9.84 10.41 10.415 421.2594733_MZ C25H38O4 Un 1.0 None None None None 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0) (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid None None None 6.61 7.715 5.3 5.41 8.06 7.49 6.625 7.665 7.135 7.04 7.955 6.985 6.345 8.92 9.23 9.89 7.81 8.035 421.2594873_MZ C25H38O4 Un 1.0 None None None None 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0) (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid None None None 6.01 7.605 3.715 4.42 5.925 4.96 6.75 6.225 8.26 7.655 7.71 7.19 7.195 8.655 7.68 8.685 8.21 7.64 421.2964286_MZ C25H38O4 Un 1.0 None None None None 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0) (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid None None None 5.37 6.725 7.255 5.28 4.985 5.94 5.11 5.655 6.93 6.42 5.185 5.72 5.69 6.655 5.795 4.95 6.18 6.58 421.2968882_MZ C25H38O4 Un 1.0 None None None None 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0) (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid None None None 6.29 5.395 4.99 2.92 3.8 4.24 3.76 2.93 3.72 3.795 3.69 3.53 3.13 4.59 4.42 422.2052774_MZ C25H38O4_circa Un 1.0 None None None None Provisional assignment. 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0) (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid None None None 3.3 5.2 2.65 3.7 3.64 5.35 3.64 3.705 3.925 4.265 3.595 4.465 4.01 3.74 3.44 4.61 4.225 422.2076855_MZ C25H38O4_circa Un 1.0 None None None None Provisional assignment. 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0) (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid None None None 0.31 3.16 3.45 2.28 2.735 2.44 0.31 0.37 1.24 0.855 3.155 2.865 0.395 1.92 3.85 2.085 423.0924509_MZ C24H40O6_circa Un 1.0 None None None None Provisional assignment. 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 4.61 5.11 2.16 4.2 7.13 2.63 1.385 2.0 3.115 4.91 1.69 6.155 6.04 4.94 2.16 7.63 6.43 1.985 423.0930508_MZ C24H40O6_circa Un 1.0 None None None None Provisional assignment. 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 4.685 4.425 1.685 1.18 6.455 5.93 1.165 2.555 3.525 5.49 2.41 6.05 4.765 5.505 1.895 7.705 5.41 2.38 423.1696204_MZ C24H40O6 Un 1.0 None None None None Putative assignment. 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 5.84 4.635 2.305 4.81 4.085 6.89 4.78 5.32 4.4 5.91 5.11 2.635 5.915 6.1 3.2 4.42 5.865 423.1711661_MZ C24H40O6 Un 1.0 None None None None Putative assignment. 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 5.36 5.345 4.555 4.86 6.11 4.49 8.83 6.425 7.335 6.79 7.01 3.84 4.585 7.765 7.945 5.695 7.28 7.175 423.2055800_MZ C24H40O6 Un 1.0 None None None None Putative assignment. 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 6.595 4.71 5.06 4.54 4.31 9.46 6.955 8.365 6.335 6.53 4.195 5.31 8.05 6.81 4.45 5.85 6.93 423.2079299_MZ C24H40O6 Un 1.0 None None None None Putative assignment. 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 6.98 4.02 6.59 5.58 5.385 3.63 10.03 7.595 7.375 6.1 6.88 4.265 3.545 8.085 8.095 3.335 5.21 7.725 423.2318144_MZ C24H40O6 Un 1.0 None None None None Putative assignment. 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 2.07 4.47 2.485 3.84 4.61 4.055 3.595 4.42 4.1 4.095 2.48 5.085 3.725 4.17 3.01 5.01 3.83 423.2403047_MZ C24H40O6 Un 1.0 None None None None 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 6.955 8.86 4.81 8.77 9.175 3.57 7.465 7.455 7.845 8.53 7.84 6.69 9.845 8.585 7.595 4.8 9.7 8.24 423.2421916_MZ C24H40O6 Un 1.0 None None None None 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 5.19 5.65 4.54 5.42 6.66 6.92 6.12 5.585 6.05 5.935 5.615 5.935 6.075 6.095 5.28 6.76 7.01 6.085 423.2441879_MZ C24H40O6 Un 1.0 None None None None 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 5.035 5.44 3.515 5.1 5.29 4.65 6.335 5.565 6.325 6.0 5.68 4.545 6.085 6.37 5.2 5.65 6.1 5.76 423.2571856_MZ C24H40O6 Un 1.0 None None None None 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 9.635 9.765 7.92 9.41 9.51 8.74 9.97 9.475 10.285 9.82 9.56 9.62 10.13 10.07 9.175 10.08 10.32 9.685 423.2582006_MZ C24H40O6 Un 1.0 None None None None 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 8.71 9.035 7.535 8.31 8.475 8.59 9.045 8.545 9.495 8.89 8.745 9.125 9.3 9.09 7.925 9.635 9.11 8.68 423.2680859_MZ C24H40O6 Un 1.0 None None None None 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 9.02 9.56 8.525 9.12 9.17 8.42 9.745 9.24 9.96 9.33 9.39 9.38 9.305 9.765 8.775 9.665 9.42 9.27 423.2740225_MZ C24H40O6 Un 1.0 None None None None 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 10.25 11.16 8.61 9.78 9.89 9.94 10.42 10.08 11.705 11.19 11.265 10.92 10.5 12.28 10.46 12.09 11.71 11.23 423.2744597_MZ C24H40O6 Un 1.0 None None None None 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 11.905 11.14 11.715 9.79 9.965 11.34 10.395 11.315 12.785 12.56 11.97 11.52 11.07 11.19 10.43 12.225 11.49 11.645 423.2750244_MZ C24H40O6 Un 1.0 None None None None 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 9.27 10.15 7.77 8.73 8.85 10.13 7.925 9.4 11.07 9.84 10.475 10.365 8.62 10.75 8.775 11.84 10.28 9.85 423.2752118_MZ C24H40O6 Un 1.0 None None None None 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 8.14 8.315 2.995 7.86 8.465 9.64 1.615 9.48 9.535 8.37 9.92 7.91 8.705 8.415 8.125 8.78 9.5 9.01 423.3091621_MZ C24H40O6 Un 1.0 None None None None 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 5.19 3.45 2.86 3.53 5.15 3.74 424.2414282_MZ C16H27NO12 Un 1.0 None None None None Putative assignment. Hyaluronic acid (HA), is the most abundant glycosaminoglycan (GAG) in mammalian tissue. It is present in high concentrations in connective tissue, such as skin, vitreous humor, cartilage, and umbilical cord, but the largest single reservoir is the synovial fluid (SF) of the diarthrodial joints, where concentrations of 0.5-4 mg/mL are achieved. Hyaluronic acid, is the major hydrodynamic nonprotein component of joint SF. Its unique viscoelastic properties confer remarkable shock absorbing and lubricating abilities to SF, while its enormous macromolecular size and hydrophilicity serve to retain fluid in the joint cavity during articulation. HA restricts the entry of large plasma proteins and cells into SF but facilitates solute exchange between the synovial capillaries and cartilage and other joint tissues. In addition, HA can form a pericellular coat around cells, interact with proinflammatory mediators, and bind to cell receptors, such as cluster determinant (CD)44 and receptor for hyaluronate-mediated motility (RHAMM), where it modulates cell proliferation, migration, and gene expression. All these physicochemical and biologic properties of HA have been shown to be molecular weight (MW) dependent. The diverse physicochemical properties of HA arise from its unique macromolecular structure. The HA is an exceptionally long (3-30 μm) and unbranched nonsulfated GAG composed of repeating disaccharide units of N-acetylglucosamine, and glucuronic acid glycosidically linked through their respective 1-4 ring positions. Hydroxyl group oxygens at the glucuronyl-1 and glucosamine 3-positions are used for further polymerization of the HA disaccharide units to form chains that, when released from the cell plasma membrane, are of variable length and thus polydispersity. Despite the simplicity of the HA primary structure, this linear polyelectrolyte adopts complex conformations in solution, which engender it with diverse biologic properties. Within the joint cavity, HA molecules are predominately synthesized by the type B synovial cells. (PMID 12219318). Hyaluronic acid None None None 5.24 5.65 2.93 5.67 4.005 3.34 6.98 5.54 5.85 5.91 6.265 2.245 3.68 6.91 7.105 4.02 4.13 6.775 424.2783339_MZ C25H47NO4 Un 1.0 None None None None Putative assignment. Oleoylcarnitine or Vaccenyl carnitine or Elaidic carnitine or 11Z-Octadecenylcarnitine (Z)-(+-)-3-carboxy-N; N; N-trimethyl-2-((1-oxo-9-octadecenyl)oxy)-1-Propanaminium; Acylcarnitine C18:1; Oleoyl-L-carnitine; Oleoylcarnitine None None None 4.785 3.12 4.78 2.965 4.78 5.19 3.675 4.24 5.175 3.93 4.61 4.17 5.625 5.44 4.85 425.1023137_MZ C25H47NO4_circa Un 1.0 None None None None Provisional assignment. Oleoylcarnitine or Vaccenyl carnitine or Elaidic carnitine or 11Z-Octadecenylcarnitine (Z)-(+-)-3-carboxy-N; N; N-trimethyl-2-((1-oxo-9-octadecenyl)oxy)-1-Propanaminium; Acylcarnitine C18:1; Oleoyl-L-carnitine; Oleoylcarnitine None None None 4.305 5.265 4.22 5.15 3.575 4.75 5.56 5.575 5.215 4.855 5.535 5.75 4.32 5.98 4.56 4.665 5.16 5.715 425.1793808_MZ C25H47NO4_circa Un 1.0 None None None None Provisional assignment. Oleoylcarnitine or Vaccenyl carnitine or Elaidic carnitine or 11Z-Octadecenylcarnitine (Z)-(+-)-3-carboxy-N; N; N-trimethyl-2-((1-oxo-9-octadecenyl)oxy)-1-Propanaminium; Acylcarnitine C18:1; Oleoyl-L-carnitine; Oleoylcarnitine None None None 4.83 2.855 4.405 4.65 3.53 8.01 5.55 6.23 5.615 5.765 3.85 6.835 7.02 4.385 4.94 5.025 425.1909118_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 3.07 4.34 1.925 6.36 4.05 1.76 3.52 6.365 6.26 1.61 6.625 5.6 2.43 425.2361901_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 5.84 7.76 5.475 7.21 7.395 5.06 5.89 6.91 6.535 6.22 7.58 6.635 8.01 6.755 5.95 5.5 7.12 5.195 425.2425105_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 8.675 9.505 8.28 9.31 9.98 7.29 9.83 9.24 9.585 9.86 9.515 8.765 10.595 9.955 9.375 8.58 10.23 9.54 425.2537116_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 9.205 9.495 8.515 9.21 9.325 8.75 9.795 9.095 9.635 9.335 9.31 9.39 9.54 9.515 8.685 10.055 9.61 9.22 426.1882089_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 2.82 2.34 2.01 2.72 2.97 1.94 2.93 2.44 3.255 1.55 2.17 426.2480642_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 4.97 6.065 4.76 5.97 6.195 6.74 5.605 6.79 7.305 6.86 5.21 6.38 7.16 7.065 4.19 5.88 6.535 426.2617999_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 4.89 4.365 2.825 0.12 1.12 2.0 3.97 2.52 4.12 427.0825115_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 2.96 4.005 3.23 4.58 4.88 4.26 4.55 3.02 2.45 4.465 4.11 4.57 5.69 6.12 3.15 427.1608882_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 5.03 3.69 1.64 3.83 2.33 427.1737353_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 3.605 6.245 4.68 3.53 6.565 6.38 4.25 3.85 2.72 4.705 3.935 6.91 6.585 3.73 3.245 6.215 6.26 3.71 427.1814473_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 6.095 4.505 8.955 5.34 4.81 3.96 9.19 5.36 7.02 7.18 6.795 2.28 6.185 7.015 6.925 6.87 8.62 8.0 427.1822765_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 3.35 2.11 4.27 6.955 2.33 4.23 5.585 5.04 3.86 4.875 4.8 4.05 4.355 427.1826866_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 2.775 4.175 6.1 2.83 3.705 4.87 3.425 3.405 4.025 4.435 5.91 4.9 3.94 427.2031920_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 4.345 4.42 4.475 3.59 5.445 5.95 3.59 2.925 3.335 5.415 3.51 5.825 6.035 3.865 3.96 2.86 3.44 4.33 427.2089242_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 3.6 3.83 2.825 3.16 2.98 3.795 4.115 4.57 3.715 4.235 4.615 4.565 3.72 3.34 3.375 4.38 4.485 427.2611990_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 3.23 3.8 4.34 1.95 3.73 3.87 2.63 427.2622665_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 9.58 8.67 7.905 8.71 6.89 7.55 7.715 8.65 8.975 8.285 7.81 8.755 8.23 9.13 6.695 8.185 9.02 8.765 427.2622834_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 11.365 11.065 11.27 10.88 11.61 11.95 12.385 11.2 11.74 11.415 11.17 11.645 11.445 11.85 10.96 12.13 11.68 11.0 427.2624091_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 5.04 3.495 3.64 2.62 3.025 4.235 5.345 3.81 2.935 3.6 5.755 5.44 5.22 428.1471618_MZ C23H27FN4O2_circa Un 1.0 None None None None Provisional assignment. Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States. Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron None None None 5.465 6.28 5.42 4.56 6.835 7.22 3.975 4.71 3.75 5.765 4.65 7.085 7.275 4.855 4.87 5.735 6.12 4.84 428.2104231_MZ C23H27FN4O2_circa Un 1.0 None None None None Provisional assignment. Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States. Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron None None None 4.65 5.85 4.22 4.205 2.08 2.92 2.1 2.26 4.245 6.73 6.46 2.235 4.58 6.825 4.96 1.59 429.1136210_MZ C23H27FN4O2 Un 1.0 None None None None Putative assignment. Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States. Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron None None None 4.025 2.97 1.655 4.37 5.81 5.0 3.775 3.98 4.405 4.95 3.855 5.375 4.905 4.87 3.38 6.125 5.87 3.095 429.1148309_MZ C23H27FN4O2 Un 1.0 None None None None Putative assignment. Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States. Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron None None None 2.585 4.425 3.05 4.58 6.655 4.85 4.12 3.59 4.805 5.185 3.8 5.295 4.96 5.17 4.28 6.44 6.63 4.14 429.1547779_MZ C23H27FN4O2 Un 1.0 None None None None Putative assignment. Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States. Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron None None None 5.985 3.43 8.13 2.21 5.93 7.375 5.875 4.855 1.22 6.02 4.73 3.825 6.005 5.805 6.11 5.53 5.195 429.1589424_MZ C23H27FN4O2 Un 1.0 None None None None Putative assignment. Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States. Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron None None None 5.72 5.685 6.11 4.43 5.565 6.1 4.995 5.57 5.27 5.355 5.015 5.155 5.745 5.425 5.49 4.485 4.21 4.795 429.1776484_MZ C23H27FN4O2 Un 1.0 None None None None Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States. Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron None None None 4.81 4.11 3.37 4.69 4.065 4.99 5.105 4.54 4.96 4.66 4.955 4.23 3.99 4.65 4.385 5.085 3.84 4.36 429.1933462_MZ C23H27FN4O2 Un 1.0 None None None None Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States. Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron None None None 5.11 3.905 9.595 3.44 7.615 4.65 7.1 6.16 5.905 7.87 5.1 2.12 5.98 6.335 6.1 5.715 7.74 7.32 429.1949824_MZ C23H27FN4O2 Un 1.0 None None None None Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States. Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron None None None 6.68 6.635 8.46 5.94 7.335 7.21 8.87 7.065 6.845 7.29 7.005 5.74 7.74 6.865 8.145 7.845 8.66 6.83 429.1952917_MZ C23H27FN4O2 Un 1.0 None None None None Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States. Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron None None None 6.08 4.095 7.045 3.3 6.4 4.59 8.0 5.94 6.355 7.03 5.67 2.33 6.465 6.245 6.575 6.555 7.48 5.05 429.1956662_MZ C23H27FN4O2 Un 1.0 None None None None Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States. Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron None None None 4.08 2.22 8.875 2.12 5.5 2.74 7.09 3.67 4.3 6.105 4.775 4.26 5.29 5.545 4.775 6.5 6.13 429.1957997_MZ C23H27FN4O2 Un 1.0 None None None None Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States. Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron None None None 7.46 4.195 7.01 6.16 9.65 6.37 7.105 4.88 4.735 6.775 2.34 4.695 8.455 3.6 3.56 1.95 6.64 4.1 429.1960527_MZ C23H27FN4O2 Un 1.0 None None None None Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States. Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron None None None 2.05 3.175 4.555 4.0 1.13 3.45 5.17 2.05 3.45 2.96 2.68 1.52 3.09 429.2240956_MZ C23H27FN4O2 Un 1.0 None None None None Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States. Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron None None None 8.365 7.19 8.305 6.7 7.24 10.64 5.18 6.81 6.505 7.45 5.94 9.46 10.915 6.95 6.125 7.22 5.55 5.405 429.2755324_MZ C23H27FN4O2 Un 1.0 None None None None Putative assignment. Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States. Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron None None None 9.59 9.855 8.365 9.17 9.825 10.65 9.96 9.63 10.62 10.14 9.81 10.07 9.91 10.195 9.075 10.56 10.4 9.555 429.2905251_MZ C23H27FN4O2 Un 1.0 None None None None Putative assignment. Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States. Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron None None None 5.835 6.625 3.35 5.0 6.42 7.86 5.685 6.07 7.54 7.36 6.655 6.69 7.17 7.295 5.29 8.125 7.45 6.1 430.2234456_MZ C23H41NO5 Un 1.0 None None None None Putative assignment. 3-Hydroxyhexadecadienoylcarnitine 3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine None None None 2.37 4.12 0.2 3.53 4.175 4.37 2.975 2.585 4.045 3.525 4.555 4.17 4.1 3.59 3.035 3.97 3.96 3.865 430.2454695_MZ C23H41NO5 Un 1.0 None None None None Putative assignment. 3-Hydroxyhexadecadienoylcarnitine 3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine None None None 9.18 9.38 8.44 8.76 9.435 8.85 10.065 9.47 10.235 9.65 9.695 9.085 9.005 10.045 9.37 9.905 10.11 9.77 430.3024703_MZ C23H41NO5 Un 1.0 None None None None 3-Hydroxyhexadecadienoylcarnitine 3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine None None None 0.2 3.705 3.15 2.575 4.625 2.33 4.725 4.44 3.32 0.92 0.95 3.965 3.625 2.635 5.21 5.42 431.1360217_MZ C23H41NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine 3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine None None None 3.35 3.78 3.805 2.87 6.405 3.4 2.88 3.02 4.47 4.3 3.575 5.06 5.355 4.09 4.205 6.33 5.55 2.725 431.1764297_MZ C23H41NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine 3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine None None None 1.95 2.82 2.03 2.38 3.59 2.46 431.2102204_MZ C23H41NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine 3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine None None None 2.785 4.4 4.58 3.05 5.695 4.73 5.195 4.425 5.03 4.795 5.49 4.545 5.375 5.36 5.165 3.895 4.17 4.45 431.2102419_MZ C23H41NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine 3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine None None None 8.75 7.605 8.88 6.8 7.815 8.1 9.49 8.235 9.215 8.615 8.65 7.155 8.215 8.765 7.14 9.195 10.83 8.175 431.2107311_MZ C23H41NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine 3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine None None None 9.585 8.5 8.935 8.12 8.295 9.46 10.465 9.48 10.22 10.115 9.03 8.27 10.355 9.675 9.195 9.61 11.93 8.885 431.2882455_MZ C23H41NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine 3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine None None None 9.62 9.425 9.525 9.06 8.665 9.74 9.505 9.035 10.37 10.105 9.135 10.495 9.465 9.77 8.335 10.18 10.12 9.01 431.3086398_MZ C23H41NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine 3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine None None None 10.41 10.375 9.35 9.78 10.16 11.24 9.73 10.395 11.285 10.95 10.645 10.83 10.635 11.215 9.7 11.405 11.54 10.19 431.3177152_MZ C23H41NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine 3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine None None None 4.385 4.87 4.07 3.665 4.47 4.205 2.36 3.205 4.09 2.96 4.935 3.94 4.99 432.1050165_MZ C21H39O7P_circa Un 1.0 None None None None Provisional assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 2.67 4.825 4.61 5.83 4.985 5.42 6.09 432.1750634_MZ C21H39O7P_circa Un 1.0 None None None None Provisional assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 5.6 5.555 6.845 6.23 6.14 6.13 6.295 6.79 6.35 5.42 7.275 4.675 6.44 6.53 7.625 4.145 6.26 7.545 432.2116365_MZ C21H39O7P_circa Un 1.0 None None None None Provisional assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 4.345 4.015 1.89 3.06 3.055 2.36 3.55 3.43 432.2508978_MZ C21H39O7P_circa Un 1.0 None None None None Provisional assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 9.0 8.72 8.18 8.43 8.66 8.75 9.06 8.845 9.43 8.835 8.96 8.945 8.59 9.15 8.405 9.6 9.27 8.83 433.1142194_MZ C21H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 2.34 1.98 2.81 7.87 4.02 6.665 2.66 4.805 4.85 0.63 433.1577585_MZ C21H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 4.81 2.81 4.92 2.62 4.475 6.27 2.72 3.97 3.81 4.45 2.72 2.88 4.61 433.2210111_MZ C21H39O7P Un 1.0 None None None None LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 3.07 2.04 2.66 2.74 3.85 4.03 2.94 2.74 1.88 1.77 2.68 2.755 5.57 3.59 433.2357686_MZ C21H39O7P Un 1.0 None None None None LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 8.505 9.02 8.21 9.0 9.525 7.92 9.805 8.965 9.74 9.45 9.525 8.335 8.645 9.855 9.05 9.795 9.87 9.25 433.3237262_MZ C21H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 4.12 2.53 3.29 0.56 5.66 5.18 6.415 4.715 5.89 4.42 4.465 1.58 2.34 5.4 2.685 6.3 8.3 4.87 433.3243071_MZ C21H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 5.02 6.06 4.145 5.36 6.81 6.22 5.63 4.505 5.525 6.24 5.585 5.64 5.125 5.975 4.825 6.665 8.59 5.815 433.3261600_MZ C21H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 1.28 2.33 0.02 1.065 1.42 0.81 1.49 2.945 2.16 2.595 0.18 1.99 0.365 3.155 5.38 1.245 433.3264317_MZ C21H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 3.19 5.4 3.725 3.9 7.19 7.32 4.0 4.085 5.075 5.495 4.45 3.62 3.59 5.2 2.905 7.035 9.32 5.62 433.3269026_MZ C21H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 1.35 4.24 1.895 2.56 5.985 4.68 2.535 2.69 4.01 4.69 3.37 4.055 3.8 4.11 1.635 5.745 8.45 3.825 433.3314227_MZ C21H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 0.12 5.78 1.455 0.0 1.26 0.69 0.465 0.605 0.375 7.22 2.415 433.3322491_MZ C21H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 4.78 4.01 3.62 6.23 2.5 2.25 1.65 3.87 4.65 433.3324778_MZ C21H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 4.01 4.475 3.21 4.05 5.395 4.3 3.12 4.715 4.78 4.08 4.04 4.9 3.785 5.395 5.27 3.76 433.3331139_MZ C21H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 0.21 0.43 0.04 0.59 0.39 0.405 0.02 0.32 0.0 1.635 3.18 0.11 434.1837275_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 4.57 4.335 6.89 4.27 2.75 4.67 6.08 4.42 3.81 3.655 3.84 4.8 4.475 4.915 4.39 4.85 3.61 434.1906242_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 9.94 10.375 11.53 11.09 11.305 11.76 9.925 10.615 10.885 10.425 10.905 10.55 11.795 10.845 10.885 9.985 11.02 11.105 434.2254732_MZ C23H45NO5 Un 1.0 None None None None Putative assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 0.435 1.26 3.16 3.55 3.76 1.43 0.875 0.79 4.14 3.825 3.11 4.01 2.15 434.2304191_MZ C23H45NO5 Un 1.0 None None None None Putative assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 2.255 0.97 1.29 2.085 2.15 2.19 434.2522717_MZ C23H45NO5 Un 1.0 None None None None Putative assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 5.025 3.95 4.225 5.05 3.71 6.03 5.165 4.6 3.83 5.325 4.28 2.16 4.915 5.25 2.93 1.43 5.09 435.0809070_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 8.665 9.03 9.725 8.88 3.63 4.93 9.865 9.565 7.98 8.505 8.755 8.93 4.315 6.83 10.355 7.1 8.745 435.1289997_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 3.61 4.025 4.2 5.185 4.71 4.11 3.75 3.885 4.75 1.415 6.11 2.72 3.385 2.36 4.78 5.485 435.1548435_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 3.49 4.09 5.74 4.74 2.75 2.71 2.95 2.36 2.83 435.1736343_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 3.875 4.615 5.81 4.45 5.78 6.26 4.04 2.715 2.74 4.755 3.44 3.36 5.565 3.64 5.77 5.62 435.1804514_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 3.625 3.66 3.01 4.78 4.67 4.44 7.495 5.28 6.175 4.31 5.975 4.07 4.18 6.235 4.745 4.6 4.76 5.455 435.2352824_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 8.85 8.755 7.92 8.69 8.965 8.35 9.555 9.06 9.44 8.99 9.03 8.62 8.335 9.43 8.59 9.07 9.38 8.95 435.2771915_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 3.965 4.88 5.205 3.8 4.7 2.93 3.52 4.895 5.605 4.27 4.82 4.58 5.21 2.89 6.85 4.18 4.97 435.2808186_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 6.025 5.255 5.525 3.98 4.615 5.61 7.865 6.18 5.43 4.085 5.71 4.635 3.635 5.555 5.275 3.805 5.16 6.045 435.3124186_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 4.23 4.805 3.39 4.26 4.45 2.6 3.46 2.395 3.92 4.1 5.02 435.7485103_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 4.14 5.7 1.8 5.48 5.14 5.46 3.485 436.2272977_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 6.915 4.6 4.635 1.135 2.25 6.8 1.83 3.82 2.94 3.59 4.505 6.655 1.2 3.93 3.275 436.2647761_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 6.965 6.385 6.81 6.48 6.645 4.07 7.815 6.78 7.52 7.27 7.265 6.155 6.045 7.375 6.975 6.26 6.97 7.025 436.2842744_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 3.08 6.235 4.04 3.13 2.73 3.77 2.92 3.84 1.53 4.17 437.0974003_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 8.06 8.135 9.3 8.35 3.815 4.96 8.135 8.295 7.215 8.28 7.27 8.99 5.325 6.105 8.065 3.33 6.39 7.055 437.1535503_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 4.9 3.91 1.82 2.55 2.78 437.1707867_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 3.53 2.715 3.49 2.27 4.62 5.27 2.51 5.14 4.305 4.7 3.57 437.1887597_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 6.24 5.64 5.65 5.87 5.895 5.92 5.84 5.935 4.725 4.94 5.615 5.68 4.985 5.605 6.73 6.225 5.54 5.79 437.2048286_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 10.175 8.27 12.035 8.6 8.96 12.07 8.96 9.3 8.77 8.865 8.99 9.74 9.07 8.835 8.5 9.675 8.25 8.0 437.2145222_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 3.71 3.0 3.905 6.27 3.39 6.31 5.45 6.075 4.7 4.125 6.085 6.23 6.365 437.2343691_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 7.71 7.25 6.62 6.63 8.725 8.24 6.67 7.02 7.075 6.875 6.925 6.775 7.22 6.755 6.775 7.55 5.94 6.63 437.2648377_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 6.36 6.415 4.7 3.8 5.215 4.1 9.19 5.95 6.395 4.715 6.885 3.56 4.375 7.115 6.13 6.325 6.28 6.96 437.2906932_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 11.39 11.225 9.325 9.39 9.49 10.69 7.955 10.51 10.395 9.865 10.22 10.8 8.805 10.585 10.92 11.21 10.12 11.44 437.2907297_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 9.195 8.335 10.26 8.6 5.025 11.55 6.49 8.695 10.12 9.25 9.35 10.345 8.41 9.63 7.17 9.21 7.52 8.665 437.2909173_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 8.545 8.055 7.93 6.5 7.16 9.79 6.065 8.195 8.42 7.36 8.055 8.28 6.765 7.795 8.005 8.745 7.83 8.315 437.2909659_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 10.28 9.325 10.26 9.45 8.225 10.53 9.005 9.935 9.755 9.135 9.095 10.385 9.135 9.8 9.08 9.78 9.39 9.73 437.2981337_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 4.62 4.67 2.35 3.93 5.615 3.29 5.305 4.43 5.47 2.72 4.15 4.58 4.52 4.405 2.35 3.32 4.37 3.98 437.3073064_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 3.69 3.29 3.35 6.2 6.06 6.29 438.1375327_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 2.785 4.21 3.65 5.55 4.34 3.285 5.29 3.33 5.56 438.1811092_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 4.865 5.14 5.02 5.52 5.59 5.04 5.38 4.455 5.08 4.975 5.215 5.69 5.015 5.59 4.445 3.54 5.25 4.085 438.2067583_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 4.49 5.25 4.425 4.71 5.27 3.95 6.365 4.625 5.665 5.625 5.76 4.33 4.455 6.385 5.875 4.03 6.15 5.19 438.2095537_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 7.78 6.73 7.385 6.55 6.155 7.97 7.12 7.48 6.02 5.135 6.265 7.21 5.075 6.255 7.425 7.835 5.52 5.515 439.1698106_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 3.32 4.49 4.85 2.21 3.55 3.895 3.81 2.74 439.1856642_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 8.24 7.01 8.01 6.25 8.805 7.71 6.935 7.32 6.21 7.545 7.1 7.805 7.975 7.57 7.36 6.755 8.12 7.14 439.1860558_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 5.34 4.595 4.85 5.01 4.6 4.75 4.845 4.89 3.05 4.13 5.035 4.72 4.09 3.895 5.665 5.66 4.42 4.585 439.1872850_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 0.62 4.17 0.975 2.13 1.72 2.67 2.86 2.87 4.05 439.1876034_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 7.905 6.935 8.07 6.91 8.05 7.1 7.605 7.455 6.555 7.295 7.57 6.98 7.015 7.485 7.175 6.26 6.93 6.685 439.1885095_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 5.58 5.62 5.325 4.87 5.74 4.55 5.15 5.535 4.885 5.675 6.19 4.445 5.505 6.015 5.075 5.055 6.32 5.415 439.1986474_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 5.505 6.03 5.29 6.8 6.61 4.9 7.11 5.765 6.28 6.495 6.72 5.66 6.36 7.14 6.485 3.695 5.75 6.465 439.2172891_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 11.09 9.945 10.94 9.65 9.685 11.48 10.525 10.82 9.435 8.415 9.715 10.61 8.645 9.705 10.96 11.13 9.19 9.185 439.2214753_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 6.905 7.645 7.41 7.8 8.14 5.29 8.62 7.795 8.295 7.99 8.01 7.41 7.375 8.54 8.0 7.045 7.42 7.695 439.2377591_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 9.27 9.035 8.525 8.99 9.225 8.33 9.825 9.115 9.75 9.27 9.4 9.045 8.8 9.635 8.865 9.595 9.21 9.275 439.2658003_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 3.09 5.185 4.02 2.745 5.61 5.89 3.03 6.415 4.67 4.79 2.395 3.22 4.715 3.975 5.355 5.78 4.88 439.3068436_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 7.175 6.675 3.66 5.98 5.46 5.64 6.88 6.89 7.66 7.915 6.82 6.705 6.735 7.07 6.01 6.255 6.45 7.23 439.6755121_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 3.345 4.92 3.57 5.96 2.19 4.165 4.725 4.505 3.85 4.655 3.97 3.065 4.02 4.37 4.835 440.1755325_MZ C19H19N7O6 Un 1.0 None None None None Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 3.475 5.585 4.27 5.79 5.755 4.49 3.855 4.53 4.065 4.735 4.915 6.205 5.175 4.505 3.26 3.35 4.3 4.645 440.1781345_MZ C19H19N7O6 Un 1.0 None None None None Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 2.93 2.8 7.215 3.29 2.54 2.975 3.805 1.33 2.215 2.755 3.91 4.53 3.72 2.13 2.26 440.2115792_MZ C19H19N7O6 Un 1.0 None None None None Putative assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 8.815 6.13 8.965 6.58 5.435 7.505 7.045 7.73 3.565 7.475 7.42 5.86 4.715 8.995 8.975 7.76 4.235 441.1392787_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 3.92 3.64 4.92 5.08 3.26 7.175 5.135 4.605 3.87 4.015 3.46 4.12 4.62 4.57 1.5 3.08 4.465 441.1598959_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 6.45 5.45 7.15 6.01 5.485 5.79 5.025 5.79 5.23 5.98 5.735 5.375 4.845 5.87 5.53 5.41 5.37 5.025 441.2030190_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 3.48 2.48 3.115 2.79 5.0 2.52 2.855 1.97 2.93 4.63 2.84 4.32 2.67 441.2032869_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 4.5 7.375 3.72 1.69 2.12 3.53 2.31 2.8 4.0 2.1 441.2079727_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 7.08 7.04 8.03 7.43 6.44 7.445 7.245 7.3 7.545 7.28 6.61 7.015 7.53 7.43 5.6 7.11 7.61 441.2105853_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 7.825 7.835 8.225 7.37 8.37 8.63 8.98 7.955 8.395 8.415 8.26 8.375 7.88 8.55 8.33 9.165 8.5 7.84 441.2414099_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 9.51 10.03 9.285 9.89 10.195 8.64 10.73 9.755 10.515 9.98 10.075 9.56 9.88 10.555 9.865 9.98 10.36 10.02 441.2415668_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 4.585 3.28 4.985 1.95 3.38 6.11 4.435 4.915 4.875 4.005 5.215 5.255 3.12 5.405 4.36 4.08 4.12 3.735 442.1908037_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 3.07 2.105 6.03 2.91 5.095 7.725 3.04 5.7 3.415 5.22 5.15 4.955 3.805 4.79 3.46 4.4 442.1977005_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 4.07 4.925 4.415 5.91 4.94 5.305 4.53 4.59 6.145 5.765 3.91 4.965 3.74 5.21 2.685 5.06 4.95 442.2711917_MZ C19H40NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0) 1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine None None None 6.685 5.34 9.015 6.0 4.62 0.34 6.74 6.19 5.21 5.385 5.805 4.155 5.075 5.25 4.88 2.81 4.45 5.55 443.1739768_MZ C19H40NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0) 1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine None None None 6.03 3.92 4.71 8.495 6.15 3.16 3.975 1.14 1.02 8.12 1.4 3.3 4.655 6.0 3.39 443.1763144_MZ C19H40NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0) 1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine None None None 2.785 3.05 0.63 3.91 3.245 3.26 3.82 2.22 4.28 3.125 4.51 3.79 4.06 1.53 443.2113825_MZ C19H40NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0) 1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine None None None 3.0 1.59 6.23 0.18 2.565 2.28 4.675 3.67 443.2188454_MZ C19H40NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0) 1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine None None None 7.91 5.01 10.765 4.67 6.99 10.09 5.81 7.005 6.98 5.37 6.52 8.46 7.99 5.785 7.34 8.345 5.2 3.205 443.2381867_MZ C19H40NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0) 1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine None None None 3.34 4.31 4.99 3.7 4.69 6.94 4.385 4.255 3.865 5.175 5.03 5.935 7.035 4.67 4.39 2.79 4.61 4.39 443.2471707_MZ C19H40NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0) 1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine None None None 8.5 8.81 7.925 8.38 8.65 7.99 9.42 8.495 9.015 8.76 8.635 8.955 8.47 9.055 8.195 9.355 8.97 8.515 443.2484611_MZ C19H40NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0) 1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine None None None 8.575 8.68 8.45 8.52 8.895 7.94 9.705 8.835 9.61 8.895 9.005 8.89 8.905 9.42 8.405 9.455 9.17 8.8 443.2559266_MZ C19H40NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0) 1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine None None None 10.215 9.47 9.605 9.58 7.96 10.28 8.96 10.015 9.67 9.105 9.975 9.83 8.7 9.97 9.82 9.845 9.0 9.995 443.3438662_MZ C19H40NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0) 1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine None None None 7.37 5.75 7.05 4.68 4.495 3.11 9.005 7.84 7.52 6.19 7.305 4.5 4.965 6.815 6.66 5.43 5.39 7.11 444.2804996_MZ C19H40NO7P Un 1.0 None None None None LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0) 1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine None None None 3.95 5.435 5.72 4.27 3.88 4.54 4.415 4.37 5.8 5.66 4.045 4.155 5.295 5.735 3.92 4.94 445.1510528_MZ C10H14N5O10PS_circa Un 1.0 None None None None Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate None None None 4.9 5.035 4.26 1.9 3.665 5.5 4.56 3.95 4.11 4.58 4.44 4.465 5.06 3.06 4.21 3.68 3.93 445.1576623_MZ C10H14N5O10PS_circa Un 1.0 None None None None Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate None None None 4.82 3.445 4.215 3.72 4.49 4.205 3.385 3.43 4.195 4.28 5.27 4.05 4.32 3.7 3.73 2.99 3.29 445.1829859_MZ C10H14N5O10PS_circa Un 1.0 None None None None Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate None None None 4.365 5.115 5.28 5.17 5.485 3.61 5.42 4.915 5.525 5.78 4.525 3.965 5.435 5.885 4.735 4.58 5.22 4.915 445.1895416_MZ C10H14N5O10PS_circa Un 1.0 None None None None Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate None None None 8.465 4.515 6.595 5.77 9.1 7.24 8.07 6.46 6.13 6.81 6.36 2.995 8.165 5.845 5.69 7.52 7.19 6.375 445.1898443_MZ C10H14N5O10PS_circa Un 1.0 None None None None Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate None None None 4.245 4.46 7.185 5.71 8.06 5.64 6.9 5.92 5.76 7.295 4.93 1.83 7.19 5.465 5.39 6.345 7.72 4.0 445.1908376_MZ C10H14N5O10PS_circa Un 1.0 None None None None Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate None None None 4.81 1.82 5.525 3.78 7.125 6.04 7.415 5.82 7.72 4.87 6.135 3.22 6.435 4.51 6.345 6.895 6.83 6.33 445.1909479_MZ C10H14N5O10PS_circa Un 1.0 None None None None Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate None None None 5.71 2.85 5.535 5.15 7.415 7.715 3.545 7.94 3.89 5.665 6.99 4.675 4.47 7.37 6.2 5.375 445.1910885_MZ C10H14N5O10PS_circa Un 1.0 None None None None Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate None None None 5.82 4.07 5.06 6.545 7.14 5.565 4.765 4.045 4.265 2.36 4.05 3.58 7.285 6.07 2.21 445.1982157_MZ C10H14N5O10PS_circa Un 1.0 None None None None Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate None None None 4.14 5.22 2.58 5.67 7.295 3.78 3.835 3.345 4.225 5.04 4.605 4.165 7.13 4.975 4.02 3.925 5.93 5.515 445.2577538_MZ C10H14N5O10PS_circa Un 1.0 None None None None Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate None None None 3.955 3.94 4.795 4.65 5.0 6.15 2.675 6.19 3.6 4.73 3.21 3.68 7.88 7.47 446.2745708_MZ C15H23N6O5Se_circa Un 1.0 None None None None Provisional assignment. Se-Adenosylselenomethionine is an intermediate in Selenoamino acid metabolism. Se-Adenosylselenomethionine is converted from Selenomethionine via the enzyme S-adenosylmethionine synthetase (EC 2.5.1.6). It is then. converted to Se-Adenosylselenohomocysteine via the enzyme Transferases (EC 2.1.1.-). 0 None None None 5.085 3.09 5.535 1.83 2.96 6.62 5.29 6.04 5.315 5.33 3.465 3.02 5.655 4.91 2.265 4.79 5.31 447.1995582_MZ C24H32O8 Un 1.0 None None None None 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 3.83 3.065 4.755 4.21 3.505 2.66 2.31 2.85 5.02 5.02 4.65 5.7 5.21 447.2043046_MZ C24H32O8 Un 1.0 None None None None 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 2.65 3.29 3.815 4.64 2.715 3.955 2.82 2.41 2.77 2.82 3.54 5.04 447.2045901_MZ C24H32O8 Un 1.0 None None None None 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 1.63 8.485 2.43 4.14 6.0 6.36 5.5 2.09 3.67 5.205 4.615 5.525 6.605 6.82 5.565 5.93 7.38 447.2048432_MZ C24H32O8 Un 1.0 None None None None 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 3.26 3.61 4.51 2.4 3.28 2.71 4.52 2.6 5.045 2.38 447.2053994_MZ C24H32O8 Un 1.0 None None None None 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 3.015 3.225 5.015 5.99 4.61 6.905 3.73 5.845 2.4 5.865 5.635 3.7 7.375 7.02 4.92 447.2054522_MZ C24H32O8 Un 1.0 None None None None 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 4.22 4.545 3.83 5.07 5.065 5.55 8.015 5.275 6.855 6.435 6.44 3.605 3.19 7.195 6.97 6.145 7.96 6.34 447.2058700_MZ C24H32O8 Un 1.0 None None None None 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 3.07 3.92 6.74 8.3 6.33 3.145 4.84 6.51 6.945 3.57 2.28 5.59 3.47 4.175 7.65 4.17 447.2060653_MZ C24H32O8 Un 1.0 None None None None 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 3.88 4.14 4.0 5.85 5.82 2.53 5.695 5.21 6.235 4.83 5.195 5.59 4.065 6.845 8.38 447.2175621_MZ C24H32O8 Un 1.0 None None None None 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 4.635 4.745 4.605 2.78 5.12 3.98 8.425 6.19 6.82 4.04 6.555 2.855 4.715 6.335 6.09 4.755 6.8 6.895 447.2380572_MZ C24H32O8 Un 1.0 None None None None 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 4.425 2.28 3.41 2.34 5.115 4.48 2.26 5.215 2.955 3.775 5.0 4.17 4.915 4.33 5.08 6.305 6.42 5.2 447.2400602_MZ C24H32O8 Un 1.0 None None None None 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 1.21 2.285 3.15 2.67 3.525 2.45 1.975 1.755 2.55 2.755 2.23 2.155 3.87 3.265 2.92 2.895 0.0 3.22 447.2697198_MZ C24H32O8 Un 1.0 None None None None Putative assignment. 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 9.46 10.125 8.55 9.61 10.325 10.6 10.15 9.945 10.46 10.0 10.175 9.545 10.165 10.285 9.35 10.585 10.76 9.84 447.2740453_MZ C24H32O8 Un 1.0 None None None None Putative assignment. 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 11.56 11.575 9.935 11.0 11.41 11.58 11.33 11.085 12.32 11.79 11.29 11.85 11.685 12.16 10.5 12.645 12.19 11.215 447.2744521_MZ C24H32O8 Un 1.0 None None None None Putative assignment. 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 10.38 10.905 9.405 10.37 10.51 11.24 9.97 10.04 11.425 10.74 10.415 11.145 10.41 10.905 9.27 12.385 10.91 10.0 447.3108571_MZ C30H52O Un 1.0 None None None None Putative assignment. Tetrahymanol or 24,25-Dihydrolanosterol Wallichiniol; Gammaceran-3-ol; Gammaceran-3beta-ol None None None 6.81 7.795 8.315 4.73 4.94 7.69 2.69 7.22 8.02 5.485 7.325 7.645 4.765 8.28 5.75 8.15 8.44 7.095 447.3118251_MZ C30H52O Un 1.0 None None None None Putative assignment. Tetrahymanol or 24,25-Dihydrolanosterol Wallichiniol; Gammaceran-3-ol; Gammaceran-3beta-ol None None None 4.57 3.78 7.105 3.355 4.94 4.82 3.53 3.155 2.725 6.03 4.29 5.095 2.84 5.625 5.07 3.12 447.3119338_MZ C30H52O Un 1.0 None None None None Putative assignment. Tetrahymanol or 24,25-Dihydrolanosterol Wallichiniol; Gammaceran-3-ol; Gammaceran-3beta-ol None None None 6.38 5.19 4.22 5.48 2.93 5.73 4.88 4.755 5.345 5.975 4.38 6.53 3.72 3.725 5.24 5.085 447.7265585_MZ C30H52O_circa Un 1.0 None None None None Provisional assignment. Tetrahymanol or 24,25-Dihydrolanosterol Wallichiniol; Gammaceran-3-ol; Gammaceran-3beta-ol None None None 7.74 5.4 2.825 1.88 1.87 4.325 448.2928858_MZ C26H43NO5 Un 1.0 None None None None Deoxycholic acid glycine conjugate or Chenodeoxycholic acid glycine conjugate or Glycoursodeoxycholic acid or Chenodeoxyglycocholic acid Chenodeoxyglycocholate None None None 7.895 7.975 7.65 7.38 8.78 8.18 8.285 7.585 8.395 7.78 7.91 6.975 7.59 8.72 7.255 8.92 7.83 7.7 449.2145801_MZ C26H43NO5_circa Un 1.0 None None None None Provisional assignment. Deoxycholic acid glycine conjugate or Chenodeoxycholic acid glycine conjugate or Glycoursodeoxycholic acid or Chenodeoxyglycocholic acid Chenodeoxyglycocholate None None None 0.03 3.035 3.955 2.44 3.22 2.55 3.365 3.96 6.4 2.75 449.2154181_MZ C26H43NO5_circa Un 1.0 None None None None Provisional assignment. Deoxycholic acid glycine conjugate or Chenodeoxycholic acid glycine conjugate or Glycoursodeoxycholic acid or Chenodeoxyglycocholic acid Chenodeoxyglycocholate None None None 4.365 5.885 4.39 3.66 5.225 6.39 4.33 4.23 3.795 3.88 3.5 4.325 5.16 6.575 4.3 6.035 7.83 5.72 449.2154567_MZ C26H43NO5_circa Un 1.0 None None None None Provisional assignment. Deoxycholic acid glycine conjugate or Chenodeoxycholic acid glycine conjugate or Glycoursodeoxycholic acid or Chenodeoxyglycocholic acid Chenodeoxyglycocholate None None None 1.24 3.285 3.685 3.2 3.95 5.5 1.44 2.81 2.645 3.49 3.565 4.575 3.075 1.96 2.435 6.05 3.47 2.105 449.2672723_MZ C26H43NO5_circa Un 1.0 None None None None Provisional assignment. Deoxycholic acid glycine conjugate or Chenodeoxycholic acid glycine conjugate or Glycoursodeoxycholic acid or Chenodeoxyglycocholic acid Chenodeoxyglycocholate None None None 5.13 4.11 3.56 4.48 4.84 2.86 5.555 4.775 5.31 4.3 4.795 4.615 4.535 5.155 4.49 5.74 4.69 4.345 449.3222320_MZ C21H42NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0) (9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1) None None None 6.09 6.855 4.47 6.03 6.52 8.34 5.83 6.09 6.855 7.005 6.27 6.875 6.525 7.2 5.315 8.04 8.51 5.82 449.3223563_MZ C21H42NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0) (9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1) None None None 6.7 7.55 6.635 6.47 7.46 9.37 5.95 6.53 7.87 7.79 7.135 7.405 7.355 8.265 5.835 8.84 9.95 6.56 449.3223979_MZ C21H42NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0) (9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1) None None None 4.6 5.045 1.065 4.61 6.805 5.87 2.24 6.0 3.66 1.855 5.36 5.63 5.055 5.455 5.16 4.775 4.47 4.84 449.3245463_MZ C21H42NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0) (9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1) None None None 8.215 8.365 7.295 7.04 6.795 7.97 6.875 8.685 9.345 8.17 8.92 8.395 7.615 10.67 7.3 7.595 9.37 8.89 449.3247632_MZ C21H42NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0) (9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1) None None None 0.67 0.21 4.23 0.645 0.21 1.845 3.57 1.34 1.47 1.65 449.3248375_MZ C21H42NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0) (9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1) None None None 6.84 6.685 3.58 0.63 4.625 7.41 7.12 7.1 7.3 5.285 7.945 6.97 4.815 7.115 6.53 7.45 8.61 7.6 449.3263434_MZ C21H42NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0) (9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1) None None None 9.325 8.545 7.735 8.3 6.785 8.73 4.69 9.215 9.125 7.675 9.305 9.045 7.44 8.99 7.875 7.365 8.47 9.22 449.3273414_MZ C21H42NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0) (9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1) None None None 5.305 3.105 3.855 3.65 5.17 2.8 4.49 5.96 6.885 6.275 5.05 5.99 5.945 8.585 3.97 4.265 8.04 5.215 450.2236398_MZ C21H42NO7P Un 1.0 None None None None LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0) (9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1) None None None 2.94 5.15 3.2 4.17 5.05 5.565 5.97 5.29 450.2460608_MZ C21H42NO7P Un 1.0 None None None None LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0) (9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1) None None None 8.945 9.455 8.7 9.34 9.47 7.58 10.21 9.46 9.78 9.595 9.725 8.51 9.1 9.95 9.405 8.99 9.55 9.395 450.2592680_MZ C21H42NO7P Un 1.0 None None None None LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0) (9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1) None None None 6.38 6.535 6.005 6.64 6.165 6.39 7.12 6.42 6.59 6.275 6.535 4.885 6.035 6.825 5.84 4.665 6.29 6.47 450.2657733_MZ C21H42NO7P Un 1.0 None None None None LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0) (9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1) None None None 7.235 6.945 6.48 6.93 6.84 7.53 8.075 7.28 8.065 7.365 7.5 7.255 7.105 7.73 6.785 7.64 7.64 7.24 450.2760817_MZ C21H42NO7P Un 1.0 None None None None LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0) (9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1) None None None 5.89 6.325 6.345 6.53 5.625 4.57 6.54 6.06 6.455 5.905 6.39 5.515 5.98 6.355 5.52 5.925 6.62 6.18 450.2934192_MZ C21H42NO7P Un 1.0 None None None None LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0) (9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1) None None None 9.3 9.36 9.205 9.73 9.09 9.12 9.79 9.49 9.91 8.845 9.36 9.05 9.345 9.38 9.205 9.28 9.61 9.265 450.2952857_MZ C21H42NO7P Un 1.0 None None None None LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0) (9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1) None None None 6.435 6.67 5.55 6.58 5.97 5.29 6.69 6.595 7.05 5.99 6.29 6.25 6.06 6.555 5.64 5.915 6.65 6.13 450.2971080_MZ C21H42NO7P Un 1.0 None None None None LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0) (9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1) None None None 6.52 6.24 7.23 6.9 4.65 5.8 8.685 7.575 6.925 4.755 7.44 4.97 5.275 6.255 7.425 3.06 6.31 7.005 451.0786970_MZ C23H34NO6S Un 1.0 None None None None Putative assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid None None None 2.66 2.32 0.0 1.25 0.19 0.18 0.845 1.045 2.46 3.05 0.14 0.24 6.44 451.1455679_MZ C23H34NO6S Un 1.0 None None None None Putative assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid None None None 3.44 3.14 8.255 4.78 4.195 5.53 2.645 3.285 2.445 3.805 4.08 5.285 5.15 3.775 3.155 6.05 3.61 4.045 451.2112704_MZ C23H34NO6S Un 1.0 None None None None 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid None None None 3.89 5.345 4.08 5.96 5.585 6.68 5.075 4.925 4.815 5.39 5.55 4.66 5.78 5.6 5.72 3.67 4.26 5.79 451.2165271_MZ C23H34NO6S Un 1.0 None None None None 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid None None None 4.66 4.39 3.425 3.87 5.59 4.05 2.97 4.66 5.04 4.22 4.135 7.435 6.115 4.45 7.435 5.77 2.34 451.2222649_MZ C23H34NO6S Un 1.0 None None None None 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid None None None 3.36 2.865 3.71 3.96 3.785 4.86 4.18 2.785 5.615 4.04 4.89 3.52 451.2691635_MZ C23H34NO6S Un 1.0 None None None None Putative assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid None None None 7.53 7.145 4.48 6.45 4.845 8.33 6.335 7.86 8.365 7.39 8.625 7.525 6.355 7.935 5.545 6.4 6.98 7.53 451.2699261_MZ C23H34NO6S Un 1.0 None None None None Putative assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid None None None 3.11 5.415 2.52 2.0 5.02 5.905 3.65 6.3 5.415 6.02 5.135 5.725 7.24 7.745 4.73 5.23 6.33 451.2739556_MZ C23H34NO6S Un 1.0 None None None None Putative assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid None None None 0.26 3.36 2.15 3.15 4.92 3.91 4.3 4.215 2.35 3.78 5.09 5.0 4.31 452.1976387_MZ C23H34NO6S_circa Un 1.0 None None None None Provisional assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid None None None 3.51 4.835 3.16 4.25 4.5 2.48 4.515 2.3 6.37 5.4 3.85 6.44 3.805 5.07 4.67 4.86 5.875 452.2373336_MZ C23H34NO6S_circa Un 1.0 None None None None Provisional assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid None None None 5.43 6.06 3.98 6.84 5.995 0.52 7.05 6.59 6.12 5.81 7.065 3.65 5.065 8.34 7.035 1.72 5.79 6.685 452.2828443_MZ C23H34NO6S_circa Un 1.0 None None None None Provisional assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid None None None 6.085 5.545 5.535 6.3 5.515 4.29 6.86 6.555 6.645 5.63 6.105 4.88 5.54 6.41 5.75 5.415 5.19 5.895 452.3056194_MZ C23H34NO6S_circa Un 1.0 None None None None Provisional assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid None None None 8.36 8.075 7.75 8.11 7.06 7.35 8.61 8.28 8.525 7.405 7.935 7.595 7.36 7.925 7.4 7.06 7.25 7.945 452.3103383_MZ C23H34NO6S_circa Un 1.0 None None None None Provisional assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid None None None 11.45 11.25 11.825 11.86 10.59 11.48 12.76 11.535 11.55 10.255 11.02 10.885 11.0 10.835 11.045 10.625 10.87 10.76 453.0868514_MZ C23H34NO6S_circa Un 1.0 None None None None Provisional assignment. 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid None None None 5.115 2.13 5.51 5.94 2.77 3.73 3.74 2.35 4.67 2.42 453.2192403_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 7.75 7.99 6.05 7.57 7.655 8.0 8.075 7.54 7.83 7.36 7.635 7.375 7.97 8.22 7.045 7.975 8.83 7.275 453.2309131_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 3.855 6.93 5.285 4.47 4.105 2.97 4.18 5.125 4.245 3.595 3.12 5.31 5.425 4.3 4.65 3.855 5.0 2.96 453.2329944_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 7.2 7.14 9.18 9.19 10.175 5.44 9.57 7.435 7.79 8.66 6.26 9.27 9.795 6.475 2.67 9.73 7.17 4.035 453.2538328_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 5.315 5.67 5.01 6.19 5.955 4.57 5.92 5.765 6.39 5.855 6.31 6.205 5.135 5.98 4.8 6.53 6.37 5.63 453.2569253_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 4.82 6.16 5.045 5.78 6.41 4.63 7.03 6.29 6.505 6.48 6.58 5.23 6.475 6.86 6.055 6.215 6.51 6.295 453.2846597_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 4.21 3.35 3.785 2.875 2.94 3.26 1.03 5.195 0.48 2.78 1.6 453.2891498_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 7.085 7.165 6.915 7.58 6.765 6.35 7.955 7.19 7.34 6.39 6.75 6.92 6.705 6.81 6.92 6.7 7.08 6.57 453.2950744_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 6.455 6.425 6.25 2.11 3.995 5.42 4.53 6.435 5.63 2.65 5.42 6.805 2.265 6.86 5.895 5.08 5.6 5.715 453.2964969_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 5.5 7.99 4.405 5.41 6.64 6.89 1.995 5.255 5.71 5.065 5.145 6.94 4.09 5.38 5.235 6.825 7.59 5.465 455.1717262_MZ C17H21N4O9P Un 1.0 None None None None Putative assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 3.52 5.16 4.08 6.39 2.78 4.38 3.07 3.89 4.055 5.69 3.485 5.09 4.525 4.79 7.18 455.1832687_MZ C17H21N4O9P Un 1.0 None None None None Putative assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 4.115 1.89 4.96 5.14 3.7 3.02 3.39 1.81 3.27 2.635 2.92 4.16 3.04 4.99 455.1905784_MZ C17H21N4O9P Un 1.0 None None None None Putative assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 3.88 4.325 7.92 2.68 2.17 1.21 1.09 1.25 3.23 4.095 2.39 2.36 4.88 4.695 455.2110580_MZ C17H21N4O9P Un 1.0 None None None None Putative assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 6.385 0.0 2.025 0.02 1.54 0.62 1.69 8.34 9.41 0.425 0.04 0.96 5.625 9.75 9.64 455.2459829_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 4.11 5.555 1.86 3.46 5.41 5.4 0.265 3.64 1.93 4.0 5.545 3.285 0.11 0.495 6.44 4.67 0.35 455.2477981_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 7.13 4.785 6.55 8.48 9.53 5.7 6.53 5.165 5.185 3.62 2.22 6.725 8.505 1.925 2.08 5.495 5.46 3.785 455.2514922_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 10.91 11.03 10.095 10.88 10.64 11.11 10.73 10.645 10.97 10.71 10.725 11.445 11.04 10.885 10.075 11.695 11.09 10.49 455.2590247_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 2.03 0.175 1.36 1.87 0.87 1.35 2.06 1.525 3.535 4.14 0.435 1.05 2.055 2.6 0.0 2.0 1.72 2.37 455.2891750_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 6.1 6.9 4.67 5.45 4.105 3.52 6.345 5.415 5.645 4.445 6.075 5.825 6.18 6.355 6.47 6.25 5.29 6.195 455.3008627_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 3.88 3.57 4.97 4.59 4.87 3.72 4.455 3.935 5.59 1.1 1.52 4.83 3.55 4.685 2.64 4.87 455.3088986_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 4.765 4.945 1.755 4.97 5.075 3.84 6.445 4.38 6.535 4.89 4.86 4.675 4.605 4.81 5.31 4.395 4.74 4.99 455.3108185_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 5.855 5.65 4.765 5.97 6.165 3.16 7.015 5.77 6.59 4.52 5.3 5.22 5.27 5.995 5.04 5.165 5.34 5.585 455.3164592_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 9.46 10.33 6.11 9.36 8.38 8.76 7.18 9.61 8.425 5.345 9.23 10.055 8.16 8.72 10.165 9.635 10.11 10.14 455.3168596_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 8.95 7.795 7.035 7.27 6.875 7.85 6.645 8.575 7.4 5.5 7.57 9.305 4.605 8.85 8.02 7.375 8.31 8.285 456.2183606_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 4.45 5.23 5.18 4.94 4.975 5.62 4.365 5.2 4.76 1.83 4.555 4.96 5.31 6.18 5.25 4.775 457.0634666_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 4.325 4.43 5.14 4.86 3.21 4.365 5.285 4.08 3.915 4.495 5.12 1.76 3.64 6.075 2.34 4.695 457.1544622_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 0.67 3.07 0.57 0.45 0.905 1.07 6.155 3.955 6.33 0.3 1.6 457.1596718_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 2.075 3.94 3.45 3.0 457.1903641_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 3.915 5.21 3.575 3.095 3.15 2.73 3.13 1.43 4.43 3.42 2.225 457.1938467_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 5.195 5.24 6.315 5.98 5.715 5.03 5.605 5.58 5.545 5.9 5.82 6.065 6.54 5.655 5.795 5.425 5.41 5.77 457.1954995_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 4.455 5.98 5.91 6.49 6.625 5.05 6.67 6.015 4.825 6.55 6.445 6.695 7.49 6.3 6.135 5.14 6.51 6.845 457.1964344_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 4.955 5.775 6.885 4.5 6.02 7.02 6.21 5.42 5.015 5.895 5.77 5.98 6.535 6.225 5.61 4.16 4.54 6.425 457.1966824_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 7.71 6.68 7.055 6.0 6.705 8.53 5.51 6.855 5.715 6.28 5.75 7.875 6.22 6.04 6.045 7.93 5.58 5.585 457.2003750_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 7.645 6.995 7.41 6.73 8.17 6.68 6.69 7.17 6.36 7.48 7.46 6.985 8.225 7.33 6.98 6.155 6.56 6.725 457.2072733_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 1.11 3.3 2.06 1.97 2.63 3.68 2.26 3.395 4.05 4.37 457.2262122_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 8.895 8.515 7.585 6.79 10.795 8.72 7.865 8.87 10.06 10.26 8.035 7.42 9.64 7.045 7.925 8.91 9.25 8.325 457.2284370_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 6.335 4.885 4.6 4.02 4.615 4.2 2.995 3.76 6.555 8.025 9.685 3.59 3.86 6.53 6.88 3.24 10.94 10.85 457.2289432_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 7.175 7.715 5.51 5.74 9.17 7.28 7.84 7.51 9.92 8.22 7.225 6.305 8.605 6.74 6.865 7.73 8.45 7.795 457.2313745_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 4.26 5.34 4.76 6.17 4.69 3.84 4.325 3.85 4.675 4.765 4.69 4.87 4.935 4.875 4.95 5.25 5.99 4.365 457.2375192_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 7.59 8.33 6.86 7.88 8.28 7.15 9.42 8.23 9.135 8.265 8.445 7.665 7.86 8.935 8.095 7.985 8.46 8.51 457.2443774_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 9.405 9.0 8.405 9.59 8.71 8.15 9.56 9.1 9.62 9.325 10.025 9.175 8.64 9.71 9.24 9.47 8.94 9.505 457.2543327_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 7.845 7.995 6.54 6.69 7.745 6.79 6.145 6.715 7.65 7.67 6.99 6.16 6.945 7.435 7.775 6.38 7.76 7.8 457.2557181_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 2.7 1.4 1.79 2.285 2.6 3.55 1.5 1.835 1.465 2.04 1.805 1.73 2.93 3.07 3.95 457.2937992_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 1.58 6.2 2.63 3.835 3.57 3.85 5.0 3.365 3.58 4.93 5.39 4.62 2.98 3.75 5.445 5.73 5.5 457.3281138_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 7.92 6.49 5.115 7.64 0.33 7.21 7.495 7.455 5.47 8.65 5.24 0.49 7.735 9.465 3.63 0.79 8.83 457.3301394_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 7.375 8.225 7.625 6.96 2.85 5.85 6.425 7.8 6.77 4.85 7.81 6.545 3.69 6.625 8.23 5.525 7.11 7.25 457.3314651_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 10.155 8.34 7.695 6.68 5.54 7.63 7.75 9.465 6.645 3.7 9.985 7.5 5.58 8.67 10.17 5.445 8.45 9.62 457.3330326_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 8.5 7.93 6.775 7.28 7.01 6.43 7.075 7.45 6.355 5.475 8.2 6.51 4.83 8.12 8.16 4.4 8.42 8.14 459.1290914_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 3.625 3.22 4.64 4.98 4.24 5.87 4.2 2.74 4.82 4.01 5.24 5.32 5.955 459.1681108_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 5.165 5.955 6.465 5.97 6.345 6.69 5.47 5.715 4.925 5.905 5.725 5.425 6.165 6.205 5.68 4.965 6.01 5.46 459.2079578_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 4.97 5.56 4.4 4.5 8.83 7.37 7.69 6.52 7.97 6.905 6.815 4.785 7.44 6.255 6.085 8.37 6.98 6.34 459.2240611_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 3.59 5.56 4.26 2.28 2.94 2.46 2.09 4.36 2.64 4.83 4.885 459.2245559_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 7.07 7.96 7.385 7.77 8.0 3.5 8.67 7.85 8.415 8.415 8.395 6.995 7.83 8.905 8.3 7.115 8.35 8.355 459.2346576_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 6.695 7.16 5.55 6.47 6.735 5.43 7.855 7.24 7.72 7.1 7.41 6.96 6.92 7.715 6.985 7.27 7.9 7.17 459.2369808_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 6.39 4.125 3.72 2.22 5.965 5.06 6.585 4.695 7.815 6.61 5.77 5.64 7.035 4.945 7.56 8.245 6.45 5.995 459.2373305_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 2.22 4.43 2.88 5.895 6.025 2.88 5.3 4.895 4.36 3.225 4.14 5.55 3.445 4.41 4.89 5.69 459.2486236_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 8.455 8.55 8.495 8.64 8.31 7.42 8.98 8.485 9.105 8.51 8.54 8.68 8.38 8.955 8.255 9.09 9.07 8.365 459.2531511_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 8.8 8.4 8.43 8.24 8.66 7.87 9.23 8.62 9.155 8.86 8.71 9.03 8.47 9.14 8.19 9.765 8.92 8.49 459.2609321_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 4.81 4.975 4.87 3.84 6.97 3.73 4.1 5.62 3.545 3.895 4.99 4.275 4.275 4.42 4.465 3.93 5.405 459.2616424_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 9.03 8.92 8.445 8.82 8.64 8.85 8.98 8.765 9.155 8.94 8.775 9.805 9.05 8.98 7.68 10.46 9.5 8.595 459.2720161_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 9.88 9.435 9.905 9.53 8.765 10.31 9.315 9.795 9.035 8.13 9.34 9.555 8.58 9.09 9.9 9.75 9.32 9.57 459.2723147_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 3.04 4.4 3.01 4.96 3.6 4.99 4.58 6.76 5.205 6.06 2.87 3.75 6.29 5.985 6.23 6.7 5.685 459.2729608_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 8.745 7.9 5.79 7.91 6.34 6.03 6.58 7.935 7.18 7.44 7.64 6.82 7.005 8.265 7.8 6.63 8.38 8.595 459.3294489_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 5.85 5.74 5.33 6.26 4.92 8.07 7.24 6.58 7.125 7.085 6.43 7.36 4.615 6.055 4.65 4.81 4.87 6.435 460.1579801_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 4.28 4.135 4.01 5.16 3.67 5.05 4.12 5.045 4.23 4.405 4.705 3.645 4.96 4.815 4.475 4.12 3.33 4.68 460.1988456_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 2.91 5.445 2.87 3.42 4.82 4.67 4.29 3.61 2.29 4.605 3.44 4.815 5.035 2.72 3.17 3.575 4.8 3.47 460.2763559_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 2.195 0.09 1.67 0.28 2.715 3.05 2.675 1.335 3.36 1.165 2.025 2.5 0.12 2.41 3.43 0.44 1.33 2.415 461.1859229_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 4.11 2.37 2.79 5.965 3.64 2.14 2.68 4.725 3.465 3.02 1.5 3.8 461.1866684_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 3.2 3.09 4.9 3.32 1.64 2.64 461.2235690_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 5.96 7.86 6.555 6.53 7.61 7.2 5.98 6.555 5.775 6.205 6.69 6.55 6.94 7.4 5.84 5.555 6.79 6.27 461.2520846_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 3.59 3.49 3.29 1.94 2.19 4.34 6.215 5.345 5.34 4.375 5.665 2.04 1.665 3.805 3.605 4.38 6.67 5.945 461.2528323_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 7.195 4.235 5.45 6.655 6.42 5.535 5.39 7.58 6.95 5.345 6.2 7.48 4.365 8.655 8.865 7.42 5.065 461.2552582_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 3.44 3.575 1.56 3.85 4.77 4.035 6.35 4.025 5.38 5.115 4.3 5.79 5.26 6.44 5.88 461.2618949_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 10.92 10.43 10.49 10.04 10.54 10.57 10.655 10.35 11.315 10.485 10.47 10.83 10.515 10.665 9.895 11.545 10.81 10.22 462.2681204_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 5.905 5.885 4.84 2.81 4.35 6.77 6.23 5.805 5.825 2.875 5.095 5.96 5.79 4.835 5.25 4.75 5.06 4.17 462.2831251_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 9.75 9.065 9.76 9.05 9.055 8.6 9.73 9.44 10.325 10.135 10.06 8.625 8.595 10.215 9.96 9.64 9.43 9.535 463.2514218_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 5.29 5.58 3.84 5.38 5.53 4.62 5.96 5.165 6.355 5.25 5.645 4.95 5.34 5.69 4.855 6.405 5.8 5.56 463.3041024_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 7.99 10.26 6.22 8.95 8.57 8.13 7.755 8.09 8.84 9.025 10.145 8.945 8.11 9.4 9.14 9.775 9.84 9.285 463.3052265_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 8.045 9.835 6.995 7.51 8.33 8.74 6.54 8.145 7.25 7.695 7.94 9.5 7.04 8.645 9.115 9.24 9.0 8.61 463.3060175_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 4.93 7.005 4.03 4.15 4.925 4.145 4.655 5.325 5.105 6.06 4.79 4.505 6.18 5.405 5.66 8.85 4.52 463.3068756_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 6.835 6.125 4.97 4.88 4.31 7.04 2.645 7.05 7.755 7.26 7.58 6.605 5.04 7.355 3.535 6.795 7.32 6.73 464.2659716_MZ C26H43NO6 Un 1.0 None None None None Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 7.7 6.88 5.15 6.47 7.045 6.22 7.65 6.865 8.105 7.22 7.06 7.3 7.195 7.57 6.36 8.315 7.85 7.125 465.1907558_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 5.485 7.02 7.035 6.72 6.71 8.54 6.33 6.33 6.18 6.37 6.835 8.195 6.245 6.915 6.32 5.7 6.91 6.65 465.2012795_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 6.325 6.5 8.325 6.69 6.36 4.46 6.975 6.535 6.55 6.445 7.04 6.095 5.95 7.075 6.66 5.585 6.42 6.8 465.2016956_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 9.165 7.395 11.07 7.02 7.06 8.16 7.92 7.895 7.795 7.77 8.04 8.015 7.765 8.35 7.645 8.785 7.76 6.82 465.2017660_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 7.97 7.87 8.315 7.37 7.945 9.49 8.64 7.655 7.87 7.945 7.88 7.925 7.87 8.51 7.865 8.715 8.0 7.685 465.3047060_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 6.37 7.02 11.335 11.63 8.875 12.5 10.085 12.59 9.26 8.07 9.865 10.615 5.02 10.8 9.53 10.375 8.97 12.88 465.3048189_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 9.74 3.935 3.13 4.27 5.855 7.37 5.06 10.53 5.615 8.355 12.52 9.555 8.26 6.165 7.23 10.28 8.4 8.0 465.3179587_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 8.14 8.55 6.57 6.24 8.7 8.04 6.35 8.975 8.73 8.48 8.255 8.37 8.305 9.335 8.885 9.425 9.53 8.97 465.3183481_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 6.435 5.375 4.43 1.89 6.62 4.47 5.86 7.005 6.87 7.67 3.64 6.015 6.295 6.485 4.165 6.14 7.63 5.85 465.3216672_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 10.9 10.3 9.525 9.51 9.74 11.38 7.56 11.38 12.12 11.465 12.345 10.635 10.86 12.33 11.24 11.335 12.41 11.365 465.3222583_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 4.605 6.41 6.48 4.79 5.52 8.37 3.765 5.58 6.955 6.605 7.365 5.455 5.51 7.945 5.06 7.08 9.66 5.515 466.2876225_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 10.075 10.485 10.295 10.53 10.165 9.31 10.795 10.105 10.53 10.085 10.375 9.56 9.98 10.56 10.625 9.795 10.29 10.145 466.2883357_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 7.515 6.875 8.655 7.62 5.845 4.88 10.35 7.8 7.91 7.035 7.415 6.435 5.99 7.91 10.045 5.88 7.03 7.265 466.2923099_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 3.235 2.7 5.91 3.66 3.54 6.21 4.9 5.15 3.83 5.755 3.7 5.505 6.32 1.9 5.73 466.3238044_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 1.385 0.01 0.22 2.6 4.04 3.635 2.665 3.055 1.55 466.3256343_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 4.22 1.9 0.0 3.4 1.63 5.12 4.915 4.175 5.175 4.75 2.11 5.24 0.03 4.57 4.2 2.115 467.0178876_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 5.2 4.37 5.87 3.83 5.37 5.335 3.405 3.495 4.82 3.755 2.04 3.54 5.265 4.74 467.1866239_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 2.81 3.305 3.48 3.42 4.25 2.55 4.135 2.485 3.43 3.85 4.465 4.43 3.69 3.945 3.2 4.16 4.08 467.2115892_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 1.05 1.35 5.09 1.775 0.66 4.56 0.48 1.675 4.875 3.37 2.295 0.0 467.2120523_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 3.38 3.0 1.37 6.285 5.635 1.6 4.035 4.15 2.9 3.75 4.23 4.295 7.09 3.9 4.93 5.7 467.2161049_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 11.975 11.145 14.13 10.57 11.605 14.29 10.625 10.98 10.775 10.685 10.62 12.85 11.22 11.275 10.745 12.56 10.73 9.57 467.2192177_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 5.29 6.695 4.84 4.62 6.525 6.16 5.65 7.06 6.7 7.28 5.825 6.96 7.34 4.36 7.47 7.04 6.725 467.2481145_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 7.45 9.9 7.55 7.97 7.75 7.88 7.495 8.06 7.84 5.59 6.82 8.585 8.17 6.295 8.275 7.355 7.01 6.12 467.2486539_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 5.56 4.565 4.31 5.21 7.305 4.73 4.37 3.42 6.075 5.38 6.865 6.885 3.55 7.71 4.92 467.2711625_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 5.215 3.38 3.785 3.23 4.875 2.92 5.69 4.76 6.105 3.5 4.19 5.88 4.44 4.96 5.1 5.505 467.2886036_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 4.135 2.765 3.37 3.57 3.8 2.31 4.335 3.395 4.155 4.365 4.14 3.07 2.025 4.305 4.27 2.57 3.53 4.225 467.3028026_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 4.78 3.36 6.93 4.15 3.97 5.09 3.46 468.0283053_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 6.635 6.275 7.63 6.29 6.355 6.875 5.37 6.82 5.58 7.5 6.27 6.225 4.19 5.21 468.1281626_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 4.57 2.29 3.525 4.325 4.88 2.915 3.38 4.97 2.99 4.335 3.625 6.35 4.16 5.735 468.1521183_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 4.33 2.84 4.14 3.48 4.4 5.04 3.77 4.33 3.91 2.5 4.075 3.54 3.355 4.06 4.435 3.36 2.68 4.62 468.2146821_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 2.9 5.3 3.715 4.32 5.995 4.15 3.97 1.565 3.365 2.99 2.42 5.65 4.99 5.065 4.43 4.59 6.39 4.49 468.2150322_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 2.03 6.195 4.35 6.205 3.89 4.575 3.45 5.065 4.95 4.385 6.11 5.445 6.675 4.4 4.545 6.79 3.25 468.2473878_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 3.15 3.48 0.77 3.36 2.76 3.09 1.95 2.915 2.345 2.35 3.08 2.515 4.35 3.1 2.075 6.375 2.44 2.58 468.2698448_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 4.51 5.52 5.1 5.61 5.285 3.93 5.735 5.67 5.705 5.635 5.76 4.25 5.645 5.785 5.36 5.045 5.11 5.505 468.2940098_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 5.555 2.39 5.19 2.1 4.54 4.915 3.87 4.605 3.31 4.215 5.745 3.3 7.045 5.75 5.33 468.3036111_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 11.81 11.745 11.945 11.85 11.75 11.29 12.405 11.8 12.12 11.36 11.76 11.36 11.305 11.9 11.935 11.235 11.42 11.48 469.0355527_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 8.2 8.28 9.54 8.62 0.14 3.42 8.4 8.65 7.145 8.7 7.335 9.35 3.35 4.6 8.145 5.95 7.02 469.0811528_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 6.53 5.285 2.705 4.97 7.155 5.68 4.555 4.255 4.945 4.965 5.57 5.33 6.48 4.165 4.56 3.98 5.85 2.59 469.2271934_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 9.02 9.87 9.89 11.91 14.04 7.44 10.89 8.275 9.74 11.15 8.18 9.515 13.13 7.695 6.335 11.2 9.12 6.18 469.2288136_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 6.41 7.39 7.095 8.77 9.315 6.23 8.455 7.02 7.61 8.215 7.22 7.295 8.61 6.495 6.23 9.02 7.13 6.555 469.2413419_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 5.325 7.345 6.475 6.79 6.95 4.46 6.78 5.82 6.66 6.54 6.645 6.325 6.865 7.185 6.43 4.98 7.06 6.165 469.2762765_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 5.025 6.585 3.24 5.32 6.375 5.62 5.79 4.745 6.445 5.81 6.6 5.795 6.12 6.485 3.66 7.64 6.89 6.485 469.2804641_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 3.26 6.12 2.73 5.52 4.8 4.42 4.035 6.435 5.025 6.46 4.975 5.045 7.18 5.66 7.615 6.18 6.36 469.2890347_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 3.895 5.93 2.195 2.53 3.075 5.95 3.625 3.36 1.655 3.57 3.485 5.75 0.765 4.325 3.4 4.95 5.13 3.03 469.2931801_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 3.575 7.65 2.555 6.27 6.54 6.6 4.19 4.905 3.695 4.16 5.165 6.745 3.015 4.955 7.88 7.97 6.48 6.1 469.2942524_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 7.59 7.095 5.525 6.48 3.56 5.52 6.64 7.645 6.48 5.775 7.79 7.415 5.45 7.285 7.67 5.98 7.41 7.185 470.1434071_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 3.36 3.33 4.43 2.95 3.77 4.93 3.77 3.1 4.36 3.58 3.57 2.38 3.58 470.1460743_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 4.56 5.95 4.495 6.0 6.865 5.055 5.655 6.08 6.13 6.435 4.95 7.055 5.295 6.5 4.71 6.51 6.625 470.1977205_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 4.74 4.62 4.59 4.61 4.79 5.41 4.615 5.09 4.21 2.805 4.47 3.94 3.88 3.325 5.57 5.32 4.71 470.2308983_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 4.735 2.97 2.935 2.86 4.93 6.59 4.23 6.56 3.675 6.26 7.75 7.85 470.2446714_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 1.63 4.755 2.25 5.24 5.33 3.1 4.655 3.45 4.395 4.155 3.365 4.115 5.115 2.77 2.175 5.65 3.89 3.685 470.2589811_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 6.07 8.33 6.37 7.37 8.0 5.89 8.155 7.575 8.025 7.93 7.88 6.565 8.235 8.44 7.535 7.32 8.55 7.865 470.2721207_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 5.085 5.91 4.955 5.98 6.125 4.67 5.98 5.625 6.34 5.22 5.68 5.15 5.47 5.57 5.325 6.39 5.87 5.58 471.2078795_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 2.75 1.475 2.75 1.53 2.715 1.36 5.26 5.55 4.515 4.005 5.43 0.965 2.285 3.55 4.33 0.34 5.7 5.925 471.2410419_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 5.5 5.945 2.47 5.07 8.17 5.18 6.47 6.29 6.535 6.33 5.43 6.015 7.035 6.54 6.11 6.805 6.68 6.47 471.2419434_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 10.615 10.39 9.88 12.96 14.625 9.11 12.025 8.9 10.205 11.155 8.045 9.46 11.66 8.045 7.46 10.25 9.19 7.57 471.2423525_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 9.735 10.955 11.12 13.32 13.895 10.27 11.12 10.0 12.19 14.185 9.01 10.31 13.295 9.07 6.735 12.24 11.11 7.39 471.2424877_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 10.75 11.905 11.435 13.51 14.515 10.36 12.0 10.985 11.47 12.965 11.015 11.44 14.545 9.98 3.085 10.75 11.21 6.76 471.2426261_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 8.795 8.745 8.67 10.92 12.355 8.43 9.575 9.34 8.43 9.035 8.225 8.41 11.415 7.175 8.24 9.555 8.24 8.1 471.2511016_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 7.59 8.51 7.27 8.24 8.43 7.44 8.325 7.925 8.4 7.87 8.105 8.47 8.17 8.54 7.42 8.715 8.53 7.87 471.3021059_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 8.435 8.84 7.575 8.82 8.52 8.75 8.055 8.205 8.5 8.61 8.85 8.95 8.55 8.89 8.075 9.705 8.75 8.345 471.3051138_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 9.22 8.915 8.52 9.03 8.73 8.72 8.325 9.035 8.68 8.76 8.92 9.205 8.915 8.625 7.57 9.275 8.89 8.31 471.3061026_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 4.96 4.52 3.595 5.52 4.01 5.845 4.18 5.11 5.345 7.765 5.04 4.23 6.215 7.52 4.61 4.72 7.015 471.3063786_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 6.29 6.355 3.705 3.85 3.375 4.31 4.6 6.81 3.56 1.925 6.71 6.295 2.695 5.715 8.765 5.375 7.37 7.68 471.3079230_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 5.875 9.2 3.24 8.07 7.53 6.45 5.755 5.16 5.705 6.93 7.465 7.105 5.635 6.105 7.645 7.13 7.65 7.265 471.3085521_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 8.245 8.11 5.26 7.22 7.39 7.12 5.595 8.34 5.135 6.18 7.415 7.925 3.865 7.52 8.915 5.62 7.98 7.71 471.3091374_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 9.995 11.115 6.545 10.24 7.94 10.84 7.24 10.195 8.505 7.23 10.6 11.19 8.72 9.335 10.695 11.31 11.6 11.73 471.3092233_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 8.455 9.065 6.545 8.09 8.23 7.28 6.295 7.77 6.095 6.835 7.785 9.055 4.53 7.86 7.935 6.005 8.7 8.065 471.3096261_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 9.755 10.04 6.475 10.17 9.28 9.04 9.155 10.15 9.19 7.15 11.08 9.67 6.685 9.39 10.37 8.875 9.45 10.565 471.3099898_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 7.855 10.21 3.925 9.23 7.735 8.95 5.905 8.27 6.92 5.88 8.75 9.39 8.285 7.63 7.89 9.405 8.62 9.415 471.3104485_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 8.54 10.08 6.385 8.84 7.49 8.51 8.395 8.975 8.045 7.92 9.2 9.73 7.575 8.395 9.7 10.01 9.54 10.13 472.1609102_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 4.335 6.73 3.93 6.21 7.73 6.79 4.9 6.05 6.825 7.18 6.77 6.485 8.085 6.15 6.04 5.235 6.58 6.835 472.2426908_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 9.6 9.87 9.03 9.49 9.86 9.23 10.265 9.58 10.3 10.25 9.94 9.32 9.43 10.55 9.69 10.57 10.75 9.815 472.2808408_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 4.73 1.805 6.59 1.5 2.47 4.4 3.705 3.99 1.925 3.105 0.62 1.78 2.86 3.28 0.765 2.89 3.09 473.1473094_MZ C22H30N6O4S Un 1.0 None None None None Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 3.85 4.44 5.905 2.98 5.24 4.39 2.855 4.23 3.125 4.42 2.99 3.46 4.915 4.34 3.415 4.375 4.75 3.4 473.2252583_MZ C22H30N6O4S Un 1.0 None None None None Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 5.12 5.75 6.615 6.12 6.315 4.39 6.75 5.945 6.395 6.57 6.205 5.365 6.09 6.86 7.07 8.115 6.11 6.075 473.2270111_MZ C22H30N6O4S Un 1.0 None None None None Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 8.29 8.455 5.975 7.03 9.055 8.34 8.495 8.74 9.41 8.535 9.03 8.36 9.08 8.28 8.755 9.475 9.54 9.22 473.2380360_MZ C22H30N6O4S Un 1.0 None None None None Putative assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 6.425 4.755 7.54 4.75 5.44 3.77 6.665 7.035 6.175 5.76 6.02 4.8 4.605 5.945 5.63 2.825 5.45 5.235 473.2513300_MZ C22H30N6O4S Un 1.0 None None None None Putative assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 7.655 7.945 8.61 5.98 7.175 8.78 7.995 7.95 7.635 6.365 7.81 8.66 6.405 7.1 7.95 7.55 7.81 7.805 473.2637207_MZ C26H46O6 Un 1.0 None None None None Putative assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 8.845 9.03 7.97 8.51 8.795 8.56 9.38 8.925 9.605 9.07 9.05 8.96 8.72 9.345 8.575 9.17 9.38 8.875 473.2913947_MZ C26H46O6 Un 1.0 None None None None 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 0.14 1.41 0.33 1.57 3.755 2.335 3.15 2.525 2.835 0.695 0.45 2.145 2.43 1.21 2.32 2.825 473.3108130_MZ C26H46O6 Un 1.0 None None None None 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 10.12 10.61 9.055 10.17 10.415 10.33 9.92 9.87 10.28 10.19 10.035 10.62 10.48 10.165 9.38 11.205 10.42 9.665 473.3198181_MZ C26H46O6 Un 1.0 None None None None 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 6.75 6.59 0.84 6.7 2.605 4.97 7.605 4.055 3.895 7.61 6.165 3.76 5.72 6.635 1.755 5.4 7.02 473.3214432_MZ C26H46O6 Un 1.0 None None None None 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 4.13 5.69 0.815 0.04 0.24 3.22 3.47 5.245 0.59 0.095 4.97 3.815 0.015 4.985 5.355 4.125 5.47 6.175 473.3229570_MZ C26H46O6 Un 1.0 None None None None 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 3.21 2.72 7.985 4.07 5.63 2.04 4.23 3.32 3.47 0.01 0.19 6.31 473.3230285_MZ C26H46O6 Un 1.0 None None None None 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 3.57 7.2 1.85 6.51 5.005 3.48 3.635 6.1 2.93 1.685 6.175 6.11 4.53 5.44 6.33 3.175 5.92 7.43 473.3230505_MZ C26H46O6 Un 1.0 None None None None 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 4.665 3.48 5.335 4.16 9.47 6.15 7.175 3.05 6.32 2.46 2.265 6.435 6.165 5.14 6.845 473.3238693_MZ C26H46O6 Un 1.0 None None None None 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 9.195 8.685 4.985 6.41 3.995 8.83 6.83 9.065 6.505 3.545 9.595 8.795 5.5 9.61 9.955 9.175 9.69 9.845 473.3239231_MZ C26H46O6 Un 1.0 None None None None 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 6.02 5.915 4.43 4.8 3.72 4.78 5.145 5.495 5.36 5.04 5.46 5.785 0.05 5.0 6.13 3.03 5.4 5.945 473.3249410_MZ C26H46O6 Un 1.0 None None None None 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 7.57 8.225 7.98 9.57 5.91 4.54 6.04 4.365 8.325 8.09 11.225 5.69 6.285 9.2 10.58 6.6 8.47 10.445 475.0048145_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 7.81 6.575 7.135 6.52 6.565 7.25 6.625 7.645 6.055 6.4 7.2 6.725 6.245 6.505 7.885 8.15 6.34 6.975 475.1607018_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 2.58 4.195 3.21 2.6 4.065 3.91 2.93 2.55 2.685 3.235 3.465 4.645 4.92 2.665 4.03 6.01 1.94 3.91 475.1664831_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 3.74 4.455 5.375 4.74 4.25 3.24 3.45 3.39 3.765 4.155 4.34 4.03 5.21 4.74 4.255 3.92 4.62 2.745 475.1709908_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 3.18 5.58 2.905 3.55 5.555 3.47 3.395 3.82 3.555 5.52 5.985 6.21 6.185 3.36 4.785 3.94 5.89 475.1823131_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 1.79 1.83 1.05 1.11 1.79 0.14 0.32 475.1926650_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 6.43 7.065 6.76 6.43 7.135 6.05 6.28 6.29 5.995 6.43 6.555 6.79 7.32 6.18 6.28 4.79 6.2 6.55 475.2124599_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 2.59 2.67 3.6 3.09 2.585 0.61 1.88 2.105 2.285 1.235 3.39 2.835 0.84 2.36 2.275 4.07 0.93 475.2199957_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 3.1 0.92 2.49 4.095 4.69 4.2 3.62 4.98 4.5 475.2399006_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 8.36 8.64 8.355 8.57 8.655 6.79 9.595 8.66 9.315 8.68 8.925 8.35 8.71 9.03 8.71 10.295 9.21 8.685 475.2458509_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 3.775 5.585 3.87 7.015 5.46 6.475 5.385 5.465 4.485 6.395 4.505 6.64 5.725 3.36 5.525 6.16 6.04 475.2546260_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 5.185 6.69 5.08 6.75 4.595 3.02 3.5 3.9 2.74 7.105 4.27 475.2641628_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 3.885 5.065 3.16 4.48 6.215 3.055 6.48 5.76 4.885 5.19 2.72 6.53 2.16 4.25 4.9 6.075 475.2675044_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 6.31 2.28 5.04 4.32 5.015 4.9 6.09 5.15 6.325 5.83 4.43 7.035 4.15 5.73 6.55 5.4 475.2677335_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 4.59 6.935 4.785 4.57 3.675 4.51 6.6 5.2 6.54 6.515 6.38 6.73 5.22 6.585 4.785 6.065 6.93 6.0 475.2678215_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 12.25 11.275 11.52 11.08 10.065 12.39 10.835 12.155 10.955 10.7 11.885 11.855 10.055 11.575 12.145 11.69 11.04 11.68 475.2681733_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 8.455 9.135 6.31 6.99 7.155 7.38 6.585 8.505 8.47 6.905 8.645 8.33 7.52 8.915 8.33 7.715 8.34 8.205 475.2683034_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 9.425 7.99 10.37 7.52 7.655 10.43 8.59 8.515 9.09 8.545 7.435 9.92 8.565 9.445 8.43 10.31 7.65 7.795 475.3187464_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 5.705 6.3 5.28 6.46 6.08 7.0 4.59 5.17 5.785 6.07 6.83 6.455 5.835 6.38 5.9 6.69 7.29 6.375 475.3328413_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 4.895 4.92 3.645 5.33 5.57 8.67 4.935 4.7 5.32 4.78 5.295 6.105 4.715 5.165 3.74 6.64 7.73 5.135 475.3348424_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 8.42 7.48 8.28 7.34 7.335 7.61 10.33 8.67 9.62 7.915 8.72 7.23 7.02 8.62 8.105 6.47 7.33 8.6 475.3351748_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 8.725 8.57 8.41 10.01 7.815 8.55 7.295 7.13 9.15 9.19 10.52 8.905 8.145 9.43 9.405 9.02 9.08 9.76 475.3374753_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 10.215 9.24 9.845 9.3 9.08 9.43 11.97 10.175 11.37 9.255 10.075 8.825 8.88 10.4 9.335 8.91 9.47 10.215 475.6704984_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 2.82 0.43 2.96 2.39 4.2 476.1818808_MZ C20H25N7O6_circa Un 1.0 None None None None Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 3.55 5.79 2.36 2.55 2.12 2.82 4.455 2.4 5.5 476.2236308_MZ C20H25N7O6_circa Un 1.0 None None None None Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 3.82 4.545 2.09 4.21 5.165 2.95 3.42 4.42 3.97 3.675 2.595 5.26 3.335 3.345 3.48 1.83 3.795 476.2539315_MZ C20H25N7O6_circa Un 1.0 None None None None Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 7.235 7.595 6.94 7.46 7.7 6.51 8.25 7.385 8.205 7.595 7.695 6.755 7.28 8.06 7.225 7.93 8.0 7.7 476.2725831_MZ C20H25N7O6_circa Un 1.0 None None None None Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 4.075 5.195 4.69 3.72 3.975 3.745 4.59 4.97 5.28 4.985 4.16 6.545 3.505 5.675 6.06 4.565 476.2870212_MZ C20H25N7O6_circa Un 1.0 None None None None Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 10.505 10.43 10.03 10.28 10.15 9.79 10.89 10.565 11.005 10.48 10.5 10.485 10.19 10.79 10.025 10.93 10.69 10.345 477.0307898_MZ C20H25N7O6_circa Un 1.0 None None None None Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 5.415 5.545 6.59 5.72 5.66 5.695 5.11 5.73 3.93 6.36 3.07 4.97 5.1 1.55 3.52 477.2103704_MZ C20H25N7O6_circa Un 1.0 None None None None Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 4.89 5.84 5.27 6.22 6.385 5.02 5.975 6.11 5.555 6.115 6.27 7.08 6.955 4.91 6.205 4.95 5.83 6.405 477.2116456_MZ C20H25N7O6_circa Un 1.0 None None None None Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 3.615 4.385 4.275 6.01 6.08 3.58 4.08 3.3 4.79 5.325 5.075 5.845 4.585 5.085 4.29 5.87 5.405 477.2299770_MZ C20H25N7O6_circa Un 1.0 None None None None Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 8.385 7.485 7.22 7.05 7.9 7.91 8.215 7.545 9.045 8.49 7.895 8.555 8.745 8.09 7.85 9.845 8.36 7.81 477.2319011_MZ C20H25N7O6_circa Un 1.0 None None None None Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 8.64 8.525 7.355 8.15 8.65 6.59 9.245 8.405 9.77 8.715 8.9 7.785 8.34 9.345 8.475 9.02 9.3 8.585 477.2347610_MZ C20H25N7O6_circa Un 1.0 None None None None Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 6.12 6.69 5.03 6.79 6.015 4.8 7.23 6.315 6.94 6.9 7.215 4.96 6.965 7.385 7.14 5.615 7.51 6.975 477.2351795_MZ C20H25N7O6_circa Un 1.0 None None None None Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 1.96 3.02 3.88 4.45 5.75 4.56 3.39 477.2617156_MZ C20H25N7O6_circa Un 1.0 None None None None Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 6.65 6.88 7.24 6.83 6.745 4.97 7.97 6.945 7.39 7.33 7.475 5.14 6.44 7.52 7.555 6.48 7.05 7.23 477.2699495_MZ C20H25N7O6_circa Un 1.0 None None None None Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 9.69 9.095 10.57 10.16 7.395 3.44 9.9 9.31 9.065 9.095 9.245 6.865 7.865 9.04 9.985 6.175 7.31 8.885 478.1140745_MZ C20H25N7O6 Un 1.0 None None None None Putative assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 4.52 2.7 3.73 4.565 1.27 5.28 1.93 3.91 4.085 3.79 5.24 1.755 3.515 3.3 3.26 4.855 478.2287681_MZ C20H25N7O6 Un 1.0 None None None None 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 4.235 4.275 3.205 4.74 5.605 5.235 4.905 5.085 4.725 5.565 4.58 5.27 5.69 4.04 5.655 5.95 4.635 478.2773092_MZ C23H46NO7P Un 1.0 None None None None LysoPhosphatidylethanolamine with formula C23H46NO7P (11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1) None None None 3.26 0.25 1.94 0.16 0.3 2.65 0.14 0.085 0.08 0.22 1.3 0.51 0.1 0.8 478.2827228_MZ C23H46NO7P Un 1.0 None None None None LysoPhosphatidylethanolamine with formula C23H46NO7P (11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1) None None None 7.565 8.075 7.79 7.38 6.995 6.97 7.575 7.55 7.85 7.38 7.675 8.235 7.42 8.36 6.405 8.925 8.05 7.21 478.2938803_MZ C23H46NO7P Un 1.0 None None None None LysoPhosphatidylethanolamine with formula C23H46NO7P (11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1) None None None 4.24 3.88 3.57 4.35 6.78 6.065 5.555 2.195 5.94 3.21 2.26 5.865 2.77 3.03 3.88 5.09 478.3130956_MZ C23H46NO7P Un 1.0 None None None None LysoPhosphatidylethanolamine with formula C23H46NO7P (11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1) None None None 2.135 4.53 2.475 4.93 2.71 2.7 3.645 4.57 2.67 5.16 4.57 479.0278203_MZ C23H46NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine with formula C23H46NO7P (11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1) None None None 2.545 6.53 6.315 3.99 5.56 5.335 4.04 5.865 5.87 6.225 4.76 4.825 3.34 479.1891027_MZ C23H46NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine with formula C23H46NO7P (11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1) None None None 4.05 4.395 4.12 6.96 4.235 4.33 3.425 3.465 4.23 4.46 6.635 5.125 3.94 3.655 5.57 4.0 5.12 4.1 479.1958240_MZ C23H46NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine with formula C23H46NO7P (11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1) None None None 4.06 2.35 6.77 3.645 6.18 4.07 4.56 3.97 3.53 2.66 6.22 4.31 5.19 3.77 4.555 479.2253487_MZ C23H46NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine with formula C23H46NO7P (11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1) None None None 6.945 7.725 6.365 8.23 7.33 4.85 8.0 7.565 8.19 7.745 7.865 6.63 7.735 8.29 7.75 5.955 7.82 7.45 479.2263682_MZ C23H46NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine with formula C23H46NO7P (11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1) None None None 4.885 4.68 3.03 4.07 5.27 4.87 5.3 4.205 6.16 4.6 5.11 3.99 5.425 5.315 4.59 5.69 5.62 4.835 479.2444727_MZ C23H46NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine with formula C23H46NO7P (11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1) None None None 9.065 8.46 9.23 9.05 8.38 7.16 10.05 9.095 10.01 8.965 9.46 7.7 8.31 9.345 9.43 8.265 8.88 8.965 479.3013158_MZ C23H46NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine with formula C23H46NO7P (11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1) None None None 2.32 3.705 2.99 3.53 1.14 5.08 6.02 5.47 3.775 2.71 2.35 6.55 3.42 5.42 2.695 480.2795803_MZ C25H38O9_circa Un 1.0 None None None None Provisional assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide None None None 9.42 8.79 10.29 8.0 8.11 8.67 9.06 8.52 9.93 8.5 8.665 9.445 8.74 8.875 7.795 10.275 9.02 8.445 480.3097008_MZ C25H38O9_circa Un 1.0 None None None None Provisional assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide None None None 4.22 2.77 6.31 4.84 6.37 4.985 3.58 6.96 4.28 3.015 5.53 1.93 3.985 2.755 4.88 480.3099207_MZ C25H38O9_circa Un 1.0 None None None None Provisional assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide None None None 4.89 3.18 4.98 2.9 6.335 4.07 4.975 3.445 4.735 2.48 2.095 5.21 2.1 3.04 4.66 481.2307031_MZ C25H38O9 Un 1.0 None None None None 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide None None None 6.895 6.915 8.045 6.65 7.58 9.1 7.92 7.135 7.79 7.515 7.42 7.43 6.995 7.955 7.34 6.83 7.23 6.79 481.2427335_MZ C25H38O9 Un 1.0 None None None None 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide None None None 6.64 6.085 5.19 4.73 6.26 5.08 4.25 6.05 6.09 6.63 5.98 3.015 6.18 6.425 5.195 7.41 6.26 6.16 481.2463721_MZ C25H38O9 Un 1.0 None None None None 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide None None None 2.83 2.575 2.595 4.99 4.0 1.865 4.18 3.715 2.09 3.65 3.3 5.045 4.33 4.445 481.2563276_MZ C25H38O9 Un 1.0 None None None None 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide None None None 8.705 8.225 8.445 7.98 8.73 8.17 8.915 8.435 9.34 8.445 8.46 8.67 8.45 8.755 8.055 9.53 8.96 8.285 481.2590331_MZ C25H38O9 Un 1.0 None None None None 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide None None None 6.815 6.89 5.64 6.74 8.373 7.92 6.435 6.31 6.705 6.77 6.55 6.365 6.89 6.535 6.515 7.395 5.78 6.25 481.3153135_MZ C25H38O9 Un 1.0 None None None None Putative assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide None None None 4.86 3.79 0.01 4.205 6.19 0.53 6.205 7.49 6.605 7.755 4.845 5.555 6.555 6.005 7.29 7.38 6.015 481.3160102_MZ C25H38O9 Un 1.0 None None None None Putative assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide None None None 2.44 3.32 1.32 1.27 3.02 3.07 3.49 5.78 4.335 4.98 3.01 2.435 5.83 4.065 6.18 4.06 481.3163181_MZ C25H38O9 Un 1.0 None None None None Putative assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide None None None 3.16 2.88 4.94 0.71 4.655 7.07 5.965 7.055 3.985 5.105 6.395 3.88 6.27 7.48 5.52 481.3168158_MZ C25H38O9 Un 1.0 None None None None Putative assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide None None None 4.315 5.94 2.77 3.25 5.455 7.07 3.46 6.745 8.28 7.55 8.06 6.195 6.58 7.805 5.055 7.82 9.23 6.51 481.3169304_MZ C25H38O9 Un 1.0 None None None None Putative assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide None None None 3.17 6.075 2.94 2.34 4.95 3.51 4.58 3.67 4.645 7.595 4.57 5.415 5.17 4.04 6.95 6.65 481.3597272_MZ C25H38O9 Un 1.0 None None None None Putative assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide None None None 3.6 4.465 0.885 3.47 2.78 2.76 9.98 3.135 8.625 3.8 5.645 8.69 4.175 4.935 2.31 4.895 5.94 4.725 482.2299807_MZ C9H16N3O14P3_circa Un 1.0 None None None None Provisional assignment. Cytidine 5'-(tetrahydrogen triphosphate) or CTP is a cytosine nucleotide containing three phosphate groups esterified to a ribose moiety at the 5' position. CTP is integral to the synthesis or mRNA, rRNA and tRNA through RNA polymerases. Cytidine triphosphate (CTP) is also critical to the synthesis of phosphatidylcholine via the enzyme CTP: phosphocholine cytidyltransferase. This reaction is the rate-limiting step in the synthesis of phosphatidylcholine. 5'-(Tetrahydrogen triphosphate) cytidine; 5'-CTP; CTP; Cytidine 3'-triphosphate; Cytidine 5'-(tetrahydrogen triphosphate); Cytidine 5'-triphosphate; Cytidine 5'-triphosphoric acid; Cytidine 5-Prime-Triphosphate; Cytidine mono; Cytidine mono(tetrahydrogen triphosphate) (ester); Cytidine Triphosphate; Cytidine-5'-triphosphate; Deoxycytosine triphosphate; H4ctp None None None 4.45 4.415 4.185 1.635 2.07 2.8 3.91 3.44 4.405 0.01 4.98 4.71 482.2342507_MZ C9H16N3O14P3_circa Un 1.0 None None None None Provisional assignment. Cytidine 5'-(tetrahydrogen triphosphate) or CTP is a cytosine nucleotide containing three phosphate groups esterified to a ribose moiety at the 5' position. CTP is integral to the synthesis or mRNA, rRNA and tRNA through RNA polymerases. Cytidine triphosphate (CTP) is also critical to the synthesis of phosphatidylcholine via the enzyme CTP: phosphocholine cytidyltransferase. This reaction is the rate-limiting step in the synthesis of phosphatidylcholine. 5'-(Tetrahydrogen triphosphate) cytidine; 5'-CTP; CTP; Cytidine 3'-triphosphate; Cytidine 5'-(tetrahydrogen triphosphate); Cytidine 5'-triphosphate; Cytidine 5'-triphosphoric acid; Cytidine 5-Prime-Triphosphate; Cytidine mono; Cytidine mono(tetrahydrogen triphosphate) (ester); Cytidine Triphosphate; Cytidine-5'-triphosphate; Deoxycytosine triphosphate; H4ctp None None None 2.15 3.28 5.78 2.695 2.99 0.66 0.88 482.2794281_MZ C9H16N3O14P3_circa Un 1.0 None None None None Provisional assignment. Cytidine 5'-(tetrahydrogen triphosphate) or CTP is a cytosine nucleotide containing three phosphate groups esterified to a ribose moiety at the 5' position. CTP is integral to the synthesis or mRNA, rRNA and tRNA through RNA polymerases. Cytidine triphosphate (CTP) is also critical to the synthesis of phosphatidylcholine via the enzyme CTP: phosphocholine cytidyltransferase. This reaction is the rate-limiting step in the synthesis of phosphatidylcholine. 5'-(Tetrahydrogen triphosphate) cytidine; 5'-CTP; CTP; Cytidine 3'-triphosphate; Cytidine 5'-(tetrahydrogen triphosphate); Cytidine 5'-triphosphate; Cytidine 5'-triphosphoric acid; Cytidine 5-Prime-Triphosphate; Cytidine mono; Cytidine mono(tetrahydrogen triphosphate) (ester); Cytidine Triphosphate; Cytidine-5'-triphosphate; Deoxycytosine triphosphate; H4ctp None None None 4.585 4.825 3.67 4.96 4.785 5.73 4.605 5.045 4.255 4.42 3.615 3.885 5.165 4.335 4.41 4.2 4.255 482.2815950_MZ C9H16N3O14P3_circa Un 1.0 None None None None Provisional assignment. Cytidine 5'-(tetrahydrogen triphosphate) or CTP is a cytosine nucleotide containing three phosphate groups esterified to a ribose moiety at the 5' position. CTP is integral to the synthesis or mRNA, rRNA and tRNA through RNA polymerases. Cytidine triphosphate (CTP) is also critical to the synthesis of phosphatidylcholine via the enzyme CTP: phosphocholine cytidyltransferase. This reaction is the rate-limiting step in the synthesis of phosphatidylcholine. 5'-(Tetrahydrogen triphosphate) cytidine; 5'-CTP; CTP; Cytidine 3'-triphosphate; Cytidine 5'-(tetrahydrogen triphosphate); Cytidine 5'-triphosphate; Cytidine 5'-triphosphoric acid; Cytidine 5-Prime-Triphosphate; Cytidine mono; Cytidine mono(tetrahydrogen triphosphate) (ester); Cytidine Triphosphate; Cytidine-5'-triphosphate; Deoxycytosine triphosphate; H4ctp None None None 4.645 4.425 4.845 4.65 2.815 3.26 6.515 5.11 5.4 4.575 4.73 3.665 3.155 6.055 6.485 2.45 4.16 5.205 482.2820480_MZ C9H16N3O14P3_circa Un 1.0 None None None None Provisional assignment. Cytidine 5'-(tetrahydrogen triphosphate) or CTP is a cytosine nucleotide containing three phosphate groups esterified to a ribose moiety at the 5' position. CTP is integral to the synthesis or mRNA, rRNA and tRNA through RNA polymerases. Cytidine triphosphate (CTP) is also critical to the synthesis of phosphatidylcholine via the enzyme CTP: phosphocholine cytidyltransferase. This reaction is the rate-limiting step in the synthesis of phosphatidylcholine. 5'-(Tetrahydrogen triphosphate) cytidine; 5'-CTP; CTP; Cytidine 3'-triphosphate; Cytidine 5'-(tetrahydrogen triphosphate); Cytidine 5'-triphosphate; Cytidine 5'-triphosphoric acid; Cytidine 5-Prime-Triphosphate; Cytidine mono; Cytidine mono(tetrahydrogen triphosphate) (ester); Cytidine Triphosphate; Cytidine-5'-triphosphate; Deoxycytosine triphosphate; H4ctp None None None 7.85 7.18 7.815 7.12 6.46 4.71 9.215 7.71 8.41 7.125 7.615 6.665 6.6 7.89 7.52 6.47 7.22 7.77 483.1010564_MZ C9H15N2O15P3 Un 1.0 None None None None Putative assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia). 5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP None None None 5.19 5.62 4.01 6.1 4.16 2.48 2.56 483.1253965_MZ C9H15N2O15P3_circa Un 1.0 None None None None Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia). 5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP None None None 5.76 3.1 4.985 3.71 4.555 5.64 3.175 4.91 2.92 2.6 7.175 2.91 483.1352876_MZ C9H15N2O15P3_circa Un 1.0 None None None None Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia). 5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP None None None 6.875 4.38 8.655 4.56 3.725 3.85 8.44 6.815 3.15 5.465 5.47 4.16 2.71 3.52 8.915 6.715 483.2064074_MZ C9H15N2O15P3_circa Un 1.0 None None None None Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia). 5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP None None None 7.025 7.03 6.05 6.96 8.085 6.77 6.455 7.25 5.74 7.82 7.09 6.38 7.38 6.435 6.83 7.305 8.6 6.685 483.2069770_MZ C9H15N2O15P3_circa Un 1.0 None None None None Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia). 5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP None None None 2.46 5.565 4.0 4.94 7.475 6.63 4.055 5.19 5.97 5.795 3.735 7.095 5.08 3.65 7.27 6.74 5.285 483.2079094_MZ C9H15N2O15P3_circa Un 1.0 None None None None Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia). 5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP None None None 3.84 3.27 3.96 2.53 5.085 2.365 3.6 2.635 3.62 2.91 4.775 5.315 3.61 3.495 6.25 3.36 2.845 483.2086946_MZ C9H15N2O15P3_circa Un 1.0 None None None None Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia). 5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP None None None 6.26 7.485 2.91 7.09 8.035 5.84 5.59 6.825 7.465 7.0 7.875 6.81 7.78 6.02 3.045 8.59 6.29 5.635 483.2113695_MZ C9H15N2O15P3_circa Un 1.0 None None None None Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia). 5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP None None None 3.92 4.735 3.735 4.83 3.99 5.565 4.035 5.365 4.905 5.09 3.965 4.78 5.37 4.59 2.7 5.04 5.16 483.2198886_MZ C9H15N2O15P3_circa Un 1.0 None None None None Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia). 5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP None None None 6.66 7.285 8.665 7.13 7.24 7.94 8.33 6.965 6.415 7.785 7.725 7.61 7.88 8.055 7.32 4.91 7.56 7.48 483.2571145_MZ C9H15N2O15P3_circa Un 1.0 None None None None Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia). 5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP None None None 11.0 10.985 9.68 10.85 10.94 10.22 11.3 10.925 11.605 11.1 10.985 11.185 11.135 11.525 10.465 11.84 11.49 10.76 483.2596017_MZ C9H15N2O15P3_circa Un 1.0 None None None None Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia). 5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP None None None 2.45 2.41 4.15 1.395 2.55 0.48 2.54 3.96 5.18 2.71 3.715 483.3020591_MZ C9H15N2O15P3_circa Un 1.0 None None None None Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia). 5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP None None None 5.22 6.665 3.735 4.62 3.795 3.46 5.985 3.61 4.7 2.925 3.14 4.38 3.325 3.825 0.97 3.585 6.56 2.29 484.2014349_MZ C22H44NO7P Un 1.0 None None None None Putative assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 5.285 4.375 5.29 4.6 5.68 5.65 5.64 5.02 2.91 5.745 5.02 6.215 5.86 4.955 4.965 6.57 4.42 5.33 484.2453127_MZ C22H44NO7P Un 1.0 None None None None LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 3.375 4.88 3.945 2.825 2.74 2.92 4.29 3.43 3.35 5.36 2.61 484.2497652_MZ C22H44NO7P Un 1.0 None None None None LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 7.77 8.42 7.115 8.41 8.58 5.86 9.54 8.0 8.895 8.235 8.125 8.14 8.43 9.005 7.91 8.335 8.87 8.075 484.2726904_MZ C22H44NO7P Un 1.0 None None None None LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 5.725 5.835 4.54 1.4 5.26 7.16 5.745 6.58 7.93 6.72 6.3 6.04 5.935 5.54 4.83 6.5 5.08 5.45 484.2989382_MZ C22H44NO7P Un 1.0 None None None None LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 8.4 7.445 8.34 8.11 8.11 5.5 11.35 8.38 9.125 8.31 8.46 6.96 7.76 9.15 9.975 7.275 7.68 8.225 484.3009810_MZ C22H44NO7P Un 1.0 None None None None LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 9.345 8.875 9.51 9.34 9.145 8.79 11.895 9.27 10.2 9.3 9.055 8.52 8.73 10.27 10.24 8.79 9.0 9.37 485.2215290_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 2.79 5.365 4.485 4.63 3.35 3.035 4.475 3.695 3.305 4.4 5.3 4.96 485.2217058_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 12.125 12.505 12.585 13.78 14.2 11.22 12.27 12.51 11.085 13.455 12.505 11.585 13.775 11.195 9.685 12.125 13.87 10.055 485.2218283_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 3.66 4.84 3.62 7.305 2.72 4.325 4.385 6.08 4.32 4.85 4.81 2.865 4.11 4.195 6.19 2.945 485.2222020_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 10.925 11.345 10.295 13.15 15.185 10.54 11.985 10.855 11.47 12.45 10.945 11.315 14.805 10.595 9.575 12.225 11.02 9.915 485.2250756_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 3.66 4.725 1.92 5.15 3.845 3.35 4.405 3.955 4.46 4.185 4.935 4.41 5.21 3.59 6.075 2.98 5.58 5.51 485.2325750_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 4.485 5.435 4.955 5.17 4.76 3.26 6.03 5.815 5.48 5.83 5.61 6.015 5.445 6.16 5.66 4.005 5.97 5.36 485.2828492_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 8.35 8.33 7.965 8.33 7.635 8.23 7.925 8.165 8.44 8.11 7.84 8.75 8.135 8.165 7.18 9.115 8.68 7.685 485.2866078_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 6.675 9.16 2.795 8.41 7.34 7.15 6.665 6.855 6.95 6.545 8.17 7.94 8.355 7.21 7.895 9.7 8.6 8.245 485.2866972_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 5.985 5.83 0.09 6.07 5.675 4.1 5.775 6.635 4.8 4.645 6.805 6.195 5.4 5.415 6.69 5.635 6.39 5.2 485.2873333_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 6.625 5.18 7.24 5.8 1.29 4.04 5.4 6.87 3.445 3.565 5.65 5.84 2.925 6.465 6.76 2.19 5.27 4.04 485.3032581_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 7.65 7.22 7.74 7.18 7.075 5.7 10.365 7.71 8.565 7.975 7.965 6.755 6.84 8.655 8.95 6.785 7.2 7.965 485.3100467_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 8.335 7.515 8.05 7.9 6.365 6.67 7.21 8.35 8.075 7.765 7.44 7.79 7.145 7.79 7.0 7.685 7.82 7.52 485.3231714_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 4.245 5.325 6.89 6.15 5.7 5.825 4.5 0.28 5.88 5.24 6.91 5.785 0.09 5.35 5.735 485.3239428_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 4.905 6.63 2.92 5.23 3.275 3.44 3.675 5.705 3.65 4.78 2.77 5.165 4.725 3.62 3.54 3.59 6.8 4.57 485.3239794_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 5.09 4.54 8.11 6.3 6.005 6.9 1.52 3.13 5.535 3.645 6.535 5.245 4.41 5.54 485.3251980_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 4.15 6.625 7.56 4.67 3.32 3.82 4.41 3.39 4.37 4.39 3.8 2.24 5.86 2.73 7.58 3.89 485.3261773_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 7.88 7.605 7.085 6.78 7.18 6.25 7.955 6.63 5.325 8.035 7.6 3.275 6.8 9.31 6.38 9.02 7.855 485.3268433_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 6.9 5.71 0.0 6.36 3.6 3.275 2.62 5.28 2.34 3.12 486.2283223_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 9.3 10.54 8.78 10.52 9.965 8.62 10.26 9.75 10.18 9.88 10.085 9.985 10.33 10.52 9.655 9.765 10.63 9.73 487.2362548_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 12.71 14.58 12.635 15.05 16.375 14.46 13.025 13.125 14.885 16.275 11.63 13.32 15.875 11.495 10.0 14.42 13.06 10.03 487.2368774_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 15.5 16.455 14.86 16.49 16.585 14.36 15.23 15.65 14.055 16.42 15.765 15.92 17.015 14.825 10.87 14.95 16.53 12.485 487.2371352_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 3.365 4.845 5.48 7.69 3.19 3.795 5.535 6.89 6.09 6.98 4.885 6.825 5.79 4.03 7.3 7.33 6.625 487.2951290_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 10.045 10.625 8.965 10.2 10.44 10.17 10.075 9.94 10.465 10.05 10.05 10.6 10.465 10.6 9.425 10.965 10.82 9.75 487.2993951_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 4.3 6.83 5.1 6.605 2.34 5.71 4.64 5.285 5.535 6.795 4.7 4.37 5.91 5.875 6.09 6.56 6.695 487.3011685_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 6.13 8.195 2.55 8.05 6.57 5.55 6.125 5.69 6.975 6.155 7.885 7.2 6.36 6.84 6.195 8.355 7.03 7.71 487.3021265_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 3.47 2.69 3.645 4.62 1.815 2.47 3.455 5.405 5.14 6.585 3.85 4.32 5.735 6.315 3.02 3.67 5.335 487.3022933_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 5.36 7.715 6.86 7.79 5.82 5.68 6.23 5.4 6.095 7.975 7.08 5.4 6.14 6.74 7.44 7.88 6.925 487.3038519_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 9.155 10.64 5.895 9.54 8.93 8.99 7.565 9.845 8.18 7.765 10.34 10.185 9.155 9.235 9.305 10.4 9.91 10.12 487.3046000_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 6.03 7.855 6.52 6.3 8.095 6.66 5.75 6.575 5.235 6.14 8.135 6.77 4.505 6.23 6.945 7.715 7.95 7.35 487.3326942_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 4.92 4.26 5.865 5.26 3.29 3.89 4.33 2.82 2.04 6.63 5.63 6.15 6.625 3.625 5.47 6.115 487.3377537_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 5.68 2.835 6.84 2.06 2.415 6.865 4.975 0.32 1.9 0.82 1.155 1.99 4.085 2.35 1.06 3.785 487.3411640_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 6.9 5.71 7.175 6.03 6.72 6.29 7.98 7.23 7.385 7.135 7.195 5.11 5.055 7.48 6.5 5.87 5.05 6.765 487.3543172_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 0.74 2.925 2.94 0.17 4.53 3.56 4.94 0.51 0.12 4.52 3.81 3.91 1.845 488.1814547_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 2.69 2.95 3.62 4.78 4.265 2.84 2.61 2.69 2.41 2.87 3.985 2.09 2.38 3.98 4.69 2.7 488.2282715_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 4.98 4.845 4.745 5.65 5.45 6.825 6.14 6.22 5.725 6.745 3.82 6.07 6.37 6.105 4.725 4.76 6.335 488.2748898_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 2.665 6.325 4.565 5.73 6.18 4.16 6.66 5.045 5.33 4.69 7.135 3.715 4.67 6.17 6.28 5.29 5.28 7.735 488.3105481_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 3.795 3.19 1.31 1.18 0.95 4.25 2.22 4.275 1.49 0.35 4.625 3.295 0.66 3.49 4.25 2.96 3.19 4.395 488.3113506_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 3.1 5.63 0.13 2.39 0.07 1.785 3.85 0.28 2.01 4.095 2.88 3.99 2.84 2.18 4.55 5.085 489.1630244_MZ C11H20O16P2 Un 1.0 None None None None Putative assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 3.3 1.6 0.92 4.955 4.14 3.97 3.845 3.93 4.04 4.465 4.06 5.635 3.555 4.84 4.37 4.865 489.1863072_MZ C30H46O4 Un 1.0 None None None None Putative assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 7.55 7.215 4.27 6.6 8.65 9.78 4.61 8.08 7.94 7.72 7.86 7.745 8.56 6.895 6.335 9.96 7.65 6.855 489.2337558_MZ C30H46O4 Un 1.0 None None None None Putative assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 5.72 6.05 6.245 6.2 4.8 7.025 6.06 5.715 5.44 6.215 4.055 6.5 6.525 6.64 4.625 6.15 8.57 489.2487811_MZ C30H46O4 Un 1.0 None None None None Putative assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 6.595 5.33 3.96 3.57 5.92 4.29 6.13 6.085 6.755 7.1 6.66 4.59 5.41 5.75 6.78 5.86 6.73 6.525 489.2527044_MZ C30H46O4 Un 1.0 None None None None Putative assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 2.795 4.555 3.07 4.58 4.32 3.09 4.315 3.305 4.215 3.885 4.245 4.43 3.425 4.59 3.945 4.14 3.19 3.855 489.2536536_MZ C30H46O4 Un 1.0 None None None None Putative assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 3.41 3.835 4.2 0.99 3.915 2.85 4.875 3.075 4.905 4.54 4.8 5.265 5.05 3.7 5.43 3.04 4.53 4.925 489.2601792_MZ C30H46O4 Un 1.0 None None None None Putative assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 6.145 7.13 6.14 7.08 5.49 3.48 7.85 7.165 7.495 6.905 7.535 4.905 6.515 7.35 7.065 3.48 5.83 7.27 489.2897246_MZ C30H46O4 Un 1.0 None None None None Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 4.395 5.115 4.1 4.79 3.96 4.19 4.98 5.155 5.2 5.045 4.965 3.415 4.42 5.105 4.505 5.5 4.98 4.385 489.3125153_MZ C30H46O4 Un 1.0 None None None None Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 5.09 6.42 2.51 4.68 4.285 2.99 6.005 3.2 5.24 5.85 7.285 4.385 4.085 6.345 6.14 5.915 5.19 6.83 489.3139211_MZ C30H46O4 Un 1.0 None None None None Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 2.74 6.11 4.55 2.7 4.8 2.73 5.13 1.16 2.34 3.875 3.98 0.23 4.42 4.68 5.01 3.75 2.97 489.3141781_MZ C30H46O4 Un 1.0 None None None None Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 9.195 9.825 8.74 9.29 9.43 10.2 9.32 9.32 9.78 9.495 9.38 9.435 9.375 9.855 8.62 10.405 10.58 9.06 489.3185257_MZ C30H46O4 Un 1.0 None None None None Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 11.31 11.605 10.165 10.99 10.985 12.38 9.94 11.145 11.865 11.69 11.415 11.79 11.53 11.82 10.405 12.38 12.33 10.91 489.3189241_MZ C30H46O4 Un 1.0 None None None None Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 4.34 5.3 3.37 6.42 2.92 3.085 4.17 4.895 4.69 6.745 4.91 5.415 6.94 7.32 3.33 4.66 6.43 489.3211353_MZ C30H46O4 Un 1.0 None None None None Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 3.58 5.285 1.95 3.45 2.81 0.88 2.45 4.67 7.73 4.46 5.565 4.71 4.64 3.06 3.42 7.28 489.3224437_MZ C30H46O4 Un 1.0 None None None None Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 2.89 2.81 2.25 3.69 3.775 6.305 2.36 4.215 4.12 5.71 5.19 489.3225573_MZ C30H46O4 Un 1.0 None None None None Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 3.71 6.27 5.36 5.645 3.845 4.6 3.48 7.215 4.71 2.17 5.26 5.68 5.99 6.02 6.22 490.2814972_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 6.77 5.73 6.535 6.87 5.735 3.73 7.355 6.78 6.595 6.125 6.945 4.89 4.965 6.6 6.875 4.525 5.85 6.305 490.3190937_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 7.23 8.315 2.405 7.62 6.27 7.77 6.075 7.115 6.84 6.925 7.41 8.075 7.925 7.345 5.88 8.89 8.1 7.22 491.1958964_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 6.89 6.7 3.08 6.15 8.11 8.93 3.705 7.12 7.285 7.095 7.25 7.01 8.125 6.765 5.96 9.42 6.7 6.225 491.2107459_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 6.64 5.815 5.96 6.33 5.23 6.69 5.85 6.875 5.72 4.665 5.79 5.72 5.64 5.7 6.435 6.09 5.91 6.49 491.2160206_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 4.68 4.28 2.67 5.44 3.785 4.03 5.01 4.66 3.72 4.125 4.625 4.16 5.475 5.68 5.14 4.3 4.02 4.85 491.2458334_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 6.67 7.265 5.54 6.54 6.9 5.38 8.065 6.975 7.935 7.76 7.91 6.38 6.825 8.055 7.385 6.805 8.02 7.41 491.2470441_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 1.12 4.07 0.28 4.42 4.35 3.1 3.26 5.77 0.99 2.96 1.45 5.96 1.625 5.945 491.2490597_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 4.405 5.46 5.345 4.25 5.9 6.92 5.785 5.915 6.125 6.095 3.075 5.165 6.19 5.725 4.24 5.92 5.43 491.2542860_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 5.34 5.875 4.56 5.74 6.015 5.22 6.27 5.465 6.425 5.755 6.03 5.19 5.275 6.2 5.515 5.325 6.32 5.895 491.2588538_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 7.11 7.23 5.175 6.94 6.32 6.35 7.28 6.93 7.565 7.42 6.76 7.94 7.0 7.855 5.78 8.44 8.04 6.55 491.2627269_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 3.96 5.11 3.24 3.405 5.53 2.16 5.665 5.305 4.095 5.695 3.785 3.85 3.71 4.18 4.76 4.59 5.085 491.2632107_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 7.965 7.31 7.755 7.74 7.035 7.09 7.455 7.3 8.485 8.225 8.015 7.595 7.035 7.38 5.17 7.715 8.28 7.32 491.2634125_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 6.135 5.98 4.895 6.79 4.74 7.29 6.725 6.675 6.03 6.695 5.045 5.305 6.435 6.23 2.07 5.58 6.53 491.2655751_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 6.835 7.43 5.135 6.19 7.355 7.02 8.47 7.58 8.225 7.145 8.355 7.065 6.4 8.03 7.235 8.245 7.87 7.735 491.2679014_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 5.935 5.54 5.395 6.15 5.12 5.47 6.855 6.42 6.125 5.77 6.44 5.145 5.43 6.445 6.01 3.195 2.87 6.025 491.2808692_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 10.155 9.9 9.68 9.06 10.62 9.0 11.09 10.13 10.05 9.845 10.51 9.515 9.0 10.465 10.755 10.15 10.37 10.515 491.2973680_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 4.47 4.69 2.86 4.27 4.745 4.56 4.835 4.235 4.635 4.875 4.845 4.96 4.84 4.9 4.595 4.405 5.53 4.135 491.3148806_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 3.0 3.7 1.535 1.1 4.225 1.07 4.04 3.03 3.26 3.515 3.74 3.805 2.195 3.75 2.71 4.51 5.76 3.34 491.3297569_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 5.375 7.285 4.83 6.28 7.47 7.34 5.815 5.49 6.345 7.315 6.68 6.78 5.97 6.945 5.875 7.97 9.15 6.365 491.3300632_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 2.23 1.995 1.85 2.41 3.51 4.71 1.645 2.92 1.86 2.76 1.88 0.505 3.375 2.675 2.41 5.27 3.8 491.3321230_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 4.14 4.64 0.275 3.48 4.485 4.27 3.0 3.305 4.44 4.335 4.255 4.905 4.265 4.7 3.415 6.31 7.02 3.745 492.1966948_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 4.085 5.32 3.69 4.29 4.695 3.89 3.615 4.46 4.95 4.73 4.695 4.515 5.395 5.16 3.845 4.81 5.54 4.11 492.2560962_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 6.2 6.365 4.88 5.42 6.8 5.97 6.38 6.325 6.745 5.915 6.34 6.685 6.805 6.48 5.735 7.585 6.34 6.125 492.2791887_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 5.23 4.14 4.13 4.81 5.475 5.18 6.07 4.875 5.9 5.415 5.745 3.63 4.475 6.035 5.225 3.65 4.59 5.7 492.3477869_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 3.83 2.82 4.42 5.94 2.305 2.04 2.54 2.62 493.2015369_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 4.595 2.74 4.1 3.74 3.38 2.84 4.625 2.645 4.69 6.605 7.8 3.91 8.07 6.91 5.35 493.2249505_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 6.03 7.165 4.96 8.55 8.49 3.88 4.535 6.35 3.29 5.025 6.795 6.615 8.26 4.86 1.59 4.57 5.35 493.2381075_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 7.375 7.865 5.58 7.29 8.155 6.94 8.715 7.805 8.385 8.33 8.34 6.73 7.78 8.58 7.735 7.915 8.1 7.905 493.2499689_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 10.8 11.145 9.755 10.77 10.795 10.24 11.5 10.905 11.67 11.15 11.005 11.09 11.095 11.345 10.45 11.665 11.02 10.795 493.2772966_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 4.25 4.52 3.86 5.15 3.78 1.18 5.435 2.255 4.6 4.135 3.99 4.495 3.34 3.245 4.69 3.08 2.965 494.2115308_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 4.525 6.355 4.23 6.9 7.9 6.73 5.015 4.955 7.63 7.69 5.61 6.7 7.055 7.185 5.475 6.44 7.49 7.79 494.2320307_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 6.84 7.815 4.905 6.83 7.555 6.67 8.29 7.345 8.255 8.2 7.695 6.485 7.685 8.4 7.535 8.52 8.93 7.71 494.2378197_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 2.4 2.79 3.18 1.9 4.74 6.01 4.68 3.515 3.895 3.82 3.605 4.34 3.67 3.86 4.12 4.73 4.225 494.2890614_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 6.615 6.495 5.695 6.18 3.28 9.475 7.285 7.355 5.72 7.545 4.83 3.84 6.86 8.22 6.46 7.645 494.2995368_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 9.29 9.145 8.76 8.92 8.865 9.23 9.53 9.475 9.67 9.175 9.165 9.18 9.015 9.48 8.79 9.605 9.09 9.05 495.1828367_MZ C21H36N8O6 Un 1.0 None None None None Putative assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 4.115 3.65 9.43 1.01 4.87 3.94 4.195 4.61 4.53 7.79 4.17 2.29 5.09 7.31 4.865 5.03 495.1940198_MZ C21H36N8O6 Un 1.0 None None None None Putative assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 4.28 2.56 2.51 2.295 1.71 1.595 1.845 3.75 4.02 3.13 1.94 2.59 3.19 1.12 495.2296603_MZ C21H36N8O6 Un 1.0 None None None None Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 3.75 5.605 3.71 4.96 5.725 5.68 5.835 5.03 4.77 5.19 5.02 5.42 5.9 5.285 5.58 3.72 4.33 5.8 495.2710939_MZ C21H36N8O6 Un 1.0 None None None None Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 10.09 10.26 9.77 10.37 10.29 9.75 10.285 9.8 10.65 10.46 10.015 10.495 10.5 10.15 9.48 11.515 10.34 9.765 495.2965631_MZ C21H36N8O6 Un 1.0 None None None None Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 4.32 6.635 3.11 2.51 3.815 2.92 1.25 2.34 2.19 2.66 3.405 2.64 3.82 5.21 495.2969964_MZ C21H36N8O6 Un 1.0 None None None None Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 9.905 4.595 12.15 10.62 2.57 9.38 8.89 12.725 8.915 7.84 7.605 12.935 12.74 7.445 9.925 12.775 6.52 6.875 496.2390375_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 4.61 4.915 3.98 6.12 3.65 5.72 6.01 5.775 5.965 5.49 4.96 5.405 4.84 6.03 3.44 3.54 4.91 496.2649747_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 6.34 6.25 5.905 5.69 6.95 6.5 6.345 6.39 6.92 5.975 6.35 6.915 6.785 6.455 5.78 8.01 6.6 6.14 496.2747321_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 8.98 9.23 8.635 8.88 8.925 8.4 9.965 8.98 9.745 9.28 9.285 8.61 8.94 9.705 8.795 9.545 10.04 9.13 496.2813692_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 5.735 6.185 5.535 5.65 5.565 4.13 6.005 5.82 5.75 5.89 5.99 5.385 5.565 6.3 5.38 6.255 6.1 5.695 496.2985825_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 9.45 9.355 8.66 9.26 8.36 7.71 10.535 9.15 10.43 8.905 9.08 9.255 8.78 9.33 8.935 9.565 9.01 9.185 497.2665851_MZ C26H45NO6S_circa Un 1.0 None None None None Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid None None None 11.815 11.6 11.94 11.3 11.475 11.24 11.82 11.44 12.54 11.475 11.625 11.825 11.22 11.73 11.04 12.85 11.65 11.465 497.3477343_MZ C26H45NO6S_circa Un 1.0 None None None None Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid None None None 2.82 6.42 1.48 1.51 2.51 2.04 1.88 7.21 4.58 498.2285892_MZ C26H45NO6S Un 1.0 None None None None Putative assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid None None None 1.76 4.48 3.765 4.85 2.475 5.775 4.51 6.61 3.01 3.42 1.04 3.53 498.2748706_MZ C26H45NO6S Un 1.0 None None None None Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid None None None 8.42 8.345 8.9 8.78 8.005 6.16 9.655 8.645 9.5 8.285 8.985 6.74 8.045 8.99 8.665 6.095 8.2 8.65 498.2765666_MZ C26H45NO6S Un 1.0 None None None None Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid None None None 7.59 8.355 6.905 7.78 8.14 7.12 9.205 7.835 8.945 7.76 8.35 6.985 8.135 8.77 8.08 6.525 7.66 8.325 498.2781043_MZ C26H45NO6S Un 1.0 None None None None Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid None None None 9.62 9.4 7.895 8.95 9.23 7.97 10.545 9.27 10.935 9.49 9.5 9.0 9.31 10.02 9.175 10.6 9.78 9.42 499.1582601_MZ C26H45NO6S_circa Un 1.0 None None None None Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid None None None 3.86 3.145 3.725 2.51 4.12 4.67 3.86 2.31 3.41 4.7 4.73 4.4 3.36 3.645 4.34 3.88 3.16 3.11 499.2009383_MZ C26H45NO6S_circa Un 1.0 None None None None Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid None None None 2.67 3.275 0.69 3.275 2.19 4.615 2.15 4.695 5.075 4.355 3.355 5.665 5.01 2.3 4.94 6.68 2.08 499.2013420_MZ C26H45NO6S_circa Un 1.0 None None None None Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid None None None 2.52 2.83 3.3 3.17 3.035 2.33 2.79 4.66 3.65 499.2027398_MZ C26H45NO6S_circa Un 1.0 None None None None Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid None None None 8.165 7.47 9.685 6.98 8.09 9.87 8.0 7.115 8.36 7.42 6.455 10.4 8.445 7.255 6.28 9.915 6.69 6.975 499.2510468_MZ C26H45NO6S_circa Un 1.0 None None None None Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid None None None 5.075 4.76 3.3 3.5 5.015 4.5 5.575 4.785 5.73 4.48 4.65 5.12 4.75 5.625 4.185 5.51 5.29 4.695 499.2747049_MZ C26H45NO6S_circa Un 1.0 None None None None Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid None None None 4.71 3.445 3.38 2.19 2.5 2.63 2.83 5.145 4.265 4.165 2.84 5.63 5.705 4.085 2.44 5.005 5.88 2.885 499.3012258_MZ C26H45NO6S_circa Un 1.0 None None None None Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid None None None 7.535 5.635 6.775 6.05 4.055 0.0 8.06 7.535 6.135 6.365 6.03 5.47 5.12 7.06 7.305 5.075 6.96 7.425 499.3053497_MZ C26H45NO6S_circa Un 1.0 None None None None Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid None None None 8.17 10.36 6.215 10.05 8.5 7.83 8.935 8.22 9.64 8.165 8.51 8.345 8.895 8.66 8.595 9.39 10.69 9.08 500.2680529_MZ C26H45NO6S_circa Un 1.0 None None None None Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid None None None 7.225 7.6 5.9 6.04 5.535 8.09 7.635 7.62 10.23 7.465 9.605 7.365 6.49 8.04 7.95 9.08 7.1 5.87 500.2693995_MZ C26H45NO6S_circa Un 1.0 None None None None Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid None None None 4.55 6.185 6.53 4.42 4.36 4.49 5.85 4.955 5.84 5.0 5.66 6.3 3.545 6.45 3.455 4.84 6.68 4.695 501.1870482_MZ C18H32O16_circa Un 1.0 None None None None Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 6.295 5.42 6.18 5.7 5.315 5.99 5.52 5.73 5.04 4.29 5.205 5.79 4.615 4.785 6.44 5.77 5.29 5.815 501.1925135_MZ C18H32O16_circa Un 1.0 None None None None Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 6.51 4.33 3.945 3.89 6.04 4.93 4.11 4.625 7.51 6.935 4.065 6.515 7.365 4.495 5.23 8.635 5.63 4.27 501.2205526_MZ C18H32O16_circa Un 1.0 None None None None Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 2.645 4.615 3.9 3.94 6.19 5.635 3.845 3.665 5.47 4.37 1.28 4.85 4.265 2.725 4.55 5.25 5.58 501.2207318_MZ C18H32O16_circa Un 1.0 None None None None Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 4.65 6.24 4.16 6.66 5.56 3.325 5.265 5.54 3.86 4.48 5.435 5.555 5.395 6.82 6.44 4.885 501.2455229_MZ C18H32O16_circa Un 1.0 None None None None Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 8.995 9.715 8.73 9.57 9.795 8.23 10.55 9.76 10.05 10.075 10.12 9.055 9.34 10.535 9.76 9.44 9.84 9.745 501.2526279_MZ C18H32O16_circa Un 1.0 None None None None Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 6.18 6.28 5.69 7.29 7.05 4.27 4.735 6.29 5.5 6.915 6.035 6.675 7.785 6.955 4.58 6.265 7.54 5.935 501.2805408_MZ C18H32O16_circa Un 1.0 None None None None Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 7.93 7.59 7.215 6.86 6.835 6.79 7.54 7.42 8.29 7.74 7.565 8.16 7.805 7.76 7.025 8.68 8.01 7.365 501.2838703_MZ C18H32O16_circa Un 1.0 None None None None Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 6.875 8.66 4.42 5.54 5.325 6.25 6.94 7.22 6.06 4.99 7.725 7.02 2.915 7.555 8.13 6.385 8.3 8.025 501.2892495_MZ C18H32O16_circa Un 1.0 None None None None Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 9.92 10.12 8.915 9.71 9.77 9.59 9.87 9.935 10.42 10.075 9.89 10.285 10.095 10.49 9.315 10.785 10.32 9.635 501.2910496_MZ C18H32O16_circa Un 1.0 None None None None Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 8.4 8.535 7.62 8.33 8.06 7.53 9.015 8.21 9.065 8.46 8.44 8.215 8.295 9.12 7.9 8.82 8.66 8.21 501.2921688_MZ C18H32O16_circa Un 1.0 None None None None Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 3.92 6.225 4.05 4.76 5.185 4.495 5.59 5.27 5.9 4.25 4.655 6.325 5.595 6.66 6.29 5.745 501.3107295_MZ C18H32O16_circa Un 1.0 None None None None Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 5.755 6.665 4.775 7.38 4.35 4.05 6.28 5.67 6.315 5.685 6.425 6.095 3.185 6.445 5.195 4.99 7.29 5.88 501.3107692_MZ C18H32O16_circa Un 1.0 None None None None Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 5.285 6.42 1.4 4.79 4.99 0.38 8.335 5.515 6.785 5.605 6.05 5.265 9.295 6.5 5.075 5.52 6.22 5.66 501.3163415_MZ C18H32O16_circa Un 1.0 None None None None Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 4.43 4.61 1.14 3.18 4.93 2.36 4.97 4.36 3.09 3.205 3.615 2.065 3.35 4.835 4.94 4.065 6.46 3.89 501.3177430_MZ C18H32O16_circa Un 1.0 None None None None Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 7.785 7.18 8.075 6.75 3.98 6.83 8.585 7.435 5.56 7.42 5.985 2.17 7.295 6.88 4.52 7.5 7.125 501.3207714_MZ C18H32O16_circa Un 1.0 None None None None Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 9.43 5.68 9.35 7.87 1.36 4.4 9.195 9.395 6.96 5.815 8.515 3.785 4.6 7.895 9.24 4.315 7.42 8.995 503.2089407_MZ C18H32O16 Un 1.0 None None None None Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 5.805 8.5 3.855 7.47 8.93 5.94 8.005 6.555 7.905 8.72 7.735 6.215 8.205 7.965 6.58 7.645 9.49 7.66 503.2317366_MZ C18H32O16 Un 1.0 None None None None Putative assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 6.555 2.57 7.065 6.46 4.95 6.195 6.58 3.35 2.405 4.485 3.175 4.94 5.48 4.06 503.2345143_MZ C18H32O16 Un 1.0 None None None None Putative assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 5.91 8.47 3.99 7.66 9.93 7.89 6.555 6.685 8.645 8.645 6.075 6.36 9.125 6.645 4.815 8.66 8.14 6.625 503.2346074_MZ C18H32O16 Un 1.0 None None None None Putative assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 2.79 5.245 2.23 8.055 4.84 3.03 6.395 5.87 4.75 1.145 5.955 5.575 2.98 7.315 6.32 4.41 503.2350179_MZ C18H32O16 Un 1.0 None None None None Putative assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 8.785 8.38 5.915 7.15 9.045 7.23 8.985 8.86 8.375 9.19 8.86 7.74 9.525 8.32 7.86 9.385 9.97 8.02 503.2573577_MZ C18H32O16 Un 1.0 None None None None Putative assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 5.905 6.425 4.675 5.88 5.605 5.91 5.79 5.94 6.115 5.985 6.11 6.58 5.865 6.645 5.13 6.725 6.48 5.76 503.2633135_MZ C18H32O16 Un 1.0 None None None None Putative assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 6.81 7.055 5.3 6.7 4.92 5.31 6.185 6.08 7.145 6.945 5.98 7.635 6.625 6.96 5.22 7.385 7.31 6.115 503.2642143_MZ C18H32O16 Un 1.0 None None None None Putative assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 9.875 9.34 9.2 9.61 8.48 9.55 9.29 9.82 8.79 8.605 9.545 9.25 8.7 9.29 9.8 9.81 9.56 9.69 503.2721042_MZ C18H32O16 Un 1.0 None None None None Putative assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 4.02 4.445 3.13 4.14 3.995 4.98 4.025 4.145 4.945 3.675 4.215 4.97 4.575 4.46 3.635 4.865 4.36 3.76 503.2810406_MZ C18H32O16 Un 1.0 None None None None Putative assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 8.935 9.28 8.68 9.07 8.985 7.11 9.795 9.35 9.89 9.515 9.395 8.855 9.085 9.765 9.025 9.28 9.51 9.2 504.1783224_MZ C25H48NO7P Un 1.0 None None None None Putative assignment. LysoPhosphatidylethanolamine with formula C25H48NO7P (11Z; 14Z-eicosadienoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-eicosadienoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/20:2); LPE(0:0/20:2n6); LPE(0:0/20:2w6); LPE(20:2); Lyso-PE(0:0/20:2); Lyso-PE(0:0/20:2n6); Lyso-PE(0:0/20:2w6); Lyso-PE(20:2); LysoPE(0:0/20:2); LysoPE(0:0/20:2n6); LysoPE(0:0/20:2w6); LysoPE(20:2); Lysophosphatidylethanolamine(0:0/20:2); Lysophosphatidylethanolamine(0:0/20:2n6); Lysophosphatidylethanolamine(0:0/20:2w6); Lysophosphatidylethanolamine(20:2) None None None 4.87 3.215 6.715 7.24 5.775 5.43 6.455 7.425 7.95 4.2 3.97 7.945 5.02 504.2746076_MZ C25H48NO7P Un 1.0 None None None None LysoPhosphatidylethanolamine with formula C25H48NO7P (11Z; 14Z-eicosadienoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-eicosadienoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/20:2); LPE(0:0/20:2n6); LPE(0:0/20:2w6); LPE(20:2); Lyso-PE(0:0/20:2); Lyso-PE(0:0/20:2n6); Lyso-PE(0:0/20:2w6); Lyso-PE(20:2); LysoPE(0:0/20:2); LysoPE(0:0/20:2n6); LysoPE(0:0/20:2w6); LysoPE(20:2); Lysophosphatidylethanolamine(0:0/20:2); Lysophosphatidylethanolamine(0:0/20:2n6); Lysophosphatidylethanolamine(0:0/20:2w6); Lysophosphatidylethanolamine(20:2) None None None 5.375 5.595 5.26 5.03 2.445 5.0 5.07 4.205 4.595 3.695 3.845 5.88 4.575 3.325 6.365 5.49 2.87 3.615 505.2055750_MZ C10H16N5O13P3_circa Un 1.0 None None None None Provisional assignment. Adenosine triphosphate or dGTP 5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester None None None 4.57 3.9 5.745 4.92 3.32 6.11 4.525 6.985 2.02 4.835 505.2180982_MZ C10H16N5O13P3_circa Un 1.0 None None None None Provisional assignment. Adenosine triphosphate or dGTP 5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester None None None 3.86 2.06 6.01 4.68 0.41 4.415 3.75 4.23 2.99 6.025 4.515 3.69 8.06 5.01 505.2336383_MZ C10H16N5O13P3_circa Un 1.0 None None None None Provisional assignment. Adenosine triphosphate or dGTP 5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester None None None 5.98 5.745 3.7 4.63 5.965 5.87 4.885 5.095 6.31 6.11 5.15 5.845 6.485 5.745 5.22 7.19 6.17 5.19 505.2584545_MZ C10H16N5O13P3_circa Un 1.0 None None None None Provisional assignment. Adenosine triphosphate or dGTP 5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester None None None 7.085 6.805 5.3 5.56 6.4 6.73 7.16 6.68 7.695 7.12 6.86 7.48 7.255 7.0 6.325 7.975 7.34 6.565 505.2845979_MZ C10H16N5O13P3_circa Un 1.0 None None None None Provisional assignment. Adenosine triphosphate or dGTP 5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester None None None 10.65 10.605 9.6 10.3 10.445 9.9 10.68 10.54 11.17 10.87 10.635 10.805 10.605 11.125 10.175 11.45 11.12 10.39 505.2991178_MZ C10H16N5O13P3_circa Un 1.0 None None None None Provisional assignment. Adenosine triphosphate or dGTP 5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester None None None 9.015 9.54 7.99 9.11 8.69 8.33 9.24 8.865 9.585 9.335 9.095 9.945 9.205 9.615 8.185 10.25 9.53 8.79 505.3028962_MZ C10H16N5O13P3_circa Un 1.0 None None None None Provisional assignment. Adenosine triphosphate or dGTP 5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester None None None 8.385 9.08 7.16 7.9 8.715 8.72 8.73 8.7 9.375 9.185 8.855 8.715 9.06 9.35 8.135 9.91 9.81 8.415 506.1589679_MZ C10H16N5O13P3_circa Un 1.0 None None None None Provisional assignment. Adenosine triphosphate or dGTP 5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester None None None 4.25 5.025 3.21 5.53 3.77 3.63 4.835 3.89 4.26 4.57 5.18 3.92 4.805 4.625 4.81 4.23 5.08 506.1940481_MZ C10H16N5O13P3_circa Un 1.0 None None None None Provisional assignment. Adenosine triphosphate or dGTP 5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester None None None 7.43 6.36 8.99 9.47 3.505 6.925 7.415 8.38 9.855 9.465 5.89 6.77 4.64 8.52 4.34 5.67 6.855 506.2149769_MZ C10H16N5O13P3_circa Un 1.0 None None None None Provisional assignment. Adenosine triphosphate or dGTP 5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester None None None 3.21 5.67 5.5 2.2 5.42 1.75 3.89 5.64 506.2340829_MZ C10H16N5O13P3_circa Un 1.0 None None None None Provisional assignment. Adenosine triphosphate or dGTP 5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester None None None 7.105 6.545 4.37 4.49 6.81 5.88 6.67 6.26 7.53 7.645 6.58 7.195 7.055 7.16 4.955 7.58 7.5 6.57 507.1325523_MZ C10H15N4O14P3_circa Un 1.0 None None None None Provisional assignment. Inosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. Relatively high levels of ITP in red cells are found in individuals as result of deficiency of inosine triphosphatase (EC 3.1.3.56, ITPase) ITPase is a cytosolic nucleoside triphosphate pyrophosphohydrolase specific for ITP catalysis to inosine monophosphate (IMP) and deoxy-inosine triphosphate (dITP) to deoxy-inosine monophosphate. ITPase deficiency is not associated with any defined pathology other than the characteristic and abnormal accumulation of ITP in red blood cells. Nevertheless, ITPase deficiency may have pharmacogenomic implications, and the abnormal metabolism of 6-mercaptopurine in ITPase-deficient patients may lead to thiopurine drug toxicity. ITPase's function is not clearly understood but possible roles for ITPase could be to prevent the accumulation of rogue nucleotides which would be otherwise incorporated into DNA and RNA, or compete with nucleotides such as GTP in signalling processes. (PMID : 170291, 1204209, 17113761, 17924837). 2'-Inosine-5'-triphosphate; 5'-ITP; 5-ITP; Inosine 5; Inosine 5'-(tetrahydrogen triphosphate); Inosine 5'-triphosphate; Inosine 5(tetrahydrogen triphosphate); Inosine 5-triphopshate; Inosine triphosphate; Inosine tripolyphosphate; ITP; ITT None None None 6.05 2.36 6.775 2.22 3.08 4.77 5.17 4.745 4.25 3.505 3.265 3.59 5.38 1.03 1.22 507.1662934_MZ C10H15N4O14P3_circa Un 1.0 None None None None Provisional assignment. Inosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. Relatively high levels of ITP in red cells are found in individuals as result of deficiency of inosine triphosphatase (EC 3.1.3.56, ITPase) ITPase is a cytosolic nucleoside triphosphate pyrophosphohydrolase specific for ITP catalysis to inosine monophosphate (IMP) and deoxy-inosine triphosphate (dITP) to deoxy-inosine monophosphate. ITPase deficiency is not associated with any defined pathology other than the characteristic and abnormal accumulation of ITP in red blood cells. Nevertheless, ITPase deficiency may have pharmacogenomic implications, and the abnormal metabolism of 6-mercaptopurine in ITPase-deficient patients may lead to thiopurine drug toxicity. ITPase's function is not clearly understood but possible roles for ITPase could be to prevent the accumulation of rogue nucleotides which would be otherwise incorporated into DNA and RNA, or compete with nucleotides such as GTP in signalling processes. (PMID : 170291, 1204209, 17113761, 17924837). 2'-Inosine-5'-triphosphate; 5'-ITP; 5-ITP; Inosine 5; Inosine 5'-(tetrahydrogen triphosphate); Inosine 5'-triphosphate; Inosine 5(tetrahydrogen triphosphate); Inosine 5-triphopshate; Inosine triphosphate; Inosine tripolyphosphate; ITP; ITT None None None 3.175 3.275 2.84 0.86 0.49 2.67 2.33 1.31 2.39 2.065 3.265 2.5 3.115 2.445 2.52 4.47 2.0 3.235 507.2215398_MZ C10H15N4O14P3_circa Un 1.0 None None None None Provisional assignment. Inosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. Relatively high levels of ITP in red cells are found in individuals as result of deficiency of inosine triphosphatase (EC 3.1.3.56, ITPase) ITPase is a cytosolic nucleoside triphosphate pyrophosphohydrolase specific for ITP catalysis to inosine monophosphate (IMP) and deoxy-inosine triphosphate (dITP) to deoxy-inosine monophosphate. ITPase deficiency is not associated with any defined pathology other than the characteristic and abnormal accumulation of ITP in red blood cells. Nevertheless, ITPase deficiency may have pharmacogenomic implications, and the abnormal metabolism of 6-mercaptopurine in ITPase-deficient patients may lead to thiopurine drug toxicity. ITPase's function is not clearly understood but possible roles for ITPase could be to prevent the accumulation of rogue nucleotides which would be otherwise incorporated into DNA and RNA, or compete with nucleotides such as GTP in signalling processes. (PMID : 170291, 1204209, 17113761, 17924837). 2'-Inosine-5'-triphosphate; 5'-ITP; 5-ITP; Inosine 5; Inosine 5'-(tetrahydrogen triphosphate); Inosine 5'-triphosphate; Inosine 5(tetrahydrogen triphosphate); Inosine 5-triphopshate; Inosine triphosphate; Inosine tripolyphosphate; ITP; ITT None None None 6.59 4.8 6.335 3.78 3.82 6.67 5.955 6.125 5.32 5.61 4.43 5.74 5.095 6.075 4.16 6.615 5.78 6.05 507.2516239_MZ C10H15N4O14P3_circa Un 1.0 None None None None Provisional assignment. Inosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. Relatively high levels of ITP in red cells are found in individuals as result of deficiency of inosine triphosphatase (EC 3.1.3.56, ITPase) ITPase is a cytosolic nucleoside triphosphate pyrophosphohydrolase specific for ITP catalysis to inosine monophosphate (IMP) and deoxy-inosine triphosphate (dITP) to deoxy-inosine monophosphate. ITPase deficiency is not associated with any defined pathology other than the characteristic and abnormal accumulation of ITP in red blood cells. Nevertheless, ITPase deficiency may have pharmacogenomic implications, and the abnormal metabolism of 6-mercaptopurine in ITPase-deficient patients may lead to thiopurine drug toxicity. ITPase's function is not clearly understood but possible roles for ITPase could be to prevent the accumulation of rogue nucleotides which would be otherwise incorporated into DNA and RNA, or compete with nucleotides such as GTP in signalling processes. (PMID : 170291, 1204209, 17113761, 17924837). 2'-Inosine-5'-triphosphate; 5'-ITP; 5-ITP; Inosine 5; Inosine 5'-(tetrahydrogen triphosphate); Inosine 5'-triphosphate; Inosine 5(tetrahydrogen triphosphate); Inosine 5-triphopshate; Inosine triphosphate; Inosine tripolyphosphate; ITP; ITT None None None 7.175 7.425 5.285 6.49 7.015 7.46 7.66 7.27 8.025 7.665 7.475 7.41 7.445 8.075 6.485 8.465 8.01 7.185 507.2546848_MZ C10H15N4O14P3_circa Un 1.0 None None None None Provisional assignment. Inosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. Relatively high levels of ITP in red cells are found in individuals as result of deficiency of inosine triphosphatase (EC 3.1.3.56, ITPase) ITPase is a cytosolic nucleoside triphosphate pyrophosphohydrolase specific for ITP catalysis to inosine monophosphate (IMP) and deoxy-inosine triphosphate (dITP) to deoxy-inosine monophosphate. ITPase deficiency is not associated with any defined pathology other than the characteristic and abnormal accumulation of ITP in red blood cells. Nevertheless, ITPase deficiency may have pharmacogenomic implications, and the abnormal metabolism of 6-mercaptopurine in ITPase-deficient patients may lead to thiopurine drug toxicity. ITPase's function is not clearly understood but possible roles for ITPase could be to prevent the accumulation of rogue nucleotides which would be otherwise incorporated into DNA and RNA, or compete with nucleotides such as GTP in signalling processes. (PMID : 170291, 1204209, 17113761, 17924837). 2'-Inosine-5'-triphosphate; 5'-ITP; 5-ITP; Inosine 5; Inosine 5'-(tetrahydrogen triphosphate); Inosine 5'-triphosphate; Inosine 5(tetrahydrogen triphosphate); Inosine 5-triphopshate; Inosine triphosphate; Inosine tripolyphosphate; ITP; ITT None None None 7.96 6.77 7.355 6.9 6.265 7.26 6.755 7.705 6.145 6.105 7.205 7.25 6.205 6.645 7.45 7.88 6.55 7.11 507.2733621_MZ C10H15N4O14P3_circa Un 1.0 None None None None Provisional assignment. Inosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. Relatively high levels of ITP in red cells are found in individuals as result of deficiency of inosine triphosphatase (EC 3.1.3.56, ITPase) ITPase is a cytosolic nucleoside triphosphate pyrophosphohydrolase specific for ITP catalysis to inosine monophosphate (IMP) and deoxy-inosine triphosphate (dITP) to deoxy-inosine monophosphate. ITPase deficiency is not associated with any defined pathology other than the characteristic and abnormal accumulation of ITP in red blood cells. Nevertheless, ITPase deficiency may have pharmacogenomic implications, and the abnormal metabolism of 6-mercaptopurine in ITPase-deficient patients may lead to thiopurine drug toxicity. ITPase's function is not clearly understood but possible roles for ITPase could be to prevent the accumulation of rogue nucleotides which would be otherwise incorporated into DNA and RNA, or compete with nucleotides such as GTP in signalling processes. (PMID : 170291, 1204209, 17113761, 17924837). 2'-Inosine-5'-triphosphate; 5'-ITP; 5-ITP; Inosine 5; Inosine 5'-(tetrahydrogen triphosphate); Inosine 5'-triphosphate; Inosine 5(tetrahydrogen triphosphate); Inosine 5-triphopshate; Inosine triphosphate; Inosine tripolyphosphate; ITP; ITT None None None 8.985 9.79 8.405 9.19 9.695 8.4 10.15 9.57 10.055 9.785 10.005 9.06 9.435 9.98 9.17 9.74 10.46 9.385 507.2785298_MZ C10H15N4O14P3_circa Un 1.0 None None None None Provisional assignment. Inosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. Relatively high levels of ITP in red cells are found in individuals as result of deficiency of inosine triphosphatase (EC 3.1.3.56, ITPase) ITPase is a cytosolic nucleoside triphosphate pyrophosphohydrolase specific for ITP catalysis to inosine monophosphate (IMP) and deoxy-inosine triphosphate (dITP) to deoxy-inosine monophosphate. ITPase deficiency is not associated with any defined pathology other than the characteristic and abnormal accumulation of ITP in red blood cells. Nevertheless, ITPase deficiency may have pharmacogenomic implications, and the abnormal metabolism of 6-mercaptopurine in ITPase-deficient patients may lead to thiopurine drug toxicity. ITPase's function is not clearly understood but possible roles for ITPase could be to prevent the accumulation of rogue nucleotides which would be otherwise incorporated into DNA and RNA, or compete with nucleotides such as GTP in signalling processes. (PMID : 170291, 1204209, 17113761, 17924837). 2'-Inosine-5'-triphosphate; 5'-ITP; 5-ITP; Inosine 5; Inosine 5'-(tetrahydrogen triphosphate); Inosine 5'-triphosphate; Inosine 5(tetrahydrogen triphosphate); Inosine 5-triphopshate; Inosine triphosphate; Inosine tripolyphosphate; ITP; ITT None None None 5.765 7.13 4.765 6.39 7.08 7.04 7.125 6.33 7.625 7.02 6.94 6.28 6.545 7.21 6.25 7.375 7.83 6.835 507.3239697_MZ C10H15N4O14P3_circa Un 1.0 None None None None Provisional assignment. Inosine triphosphate (ITP) is an intermediate in the purine metabolism pathway. Relatively high levels of ITP in red cells are found in individuals as result of deficiency of inosine triphosphatase (EC 3.1.3.56, ITPase) ITPase is a cytosolic nucleoside triphosphate pyrophosphohydrolase specific for ITP catalysis to inosine monophosphate (IMP) and deoxy-inosine triphosphate (dITP) to deoxy-inosine monophosphate. ITPase deficiency is not associated with any defined pathology other than the characteristic and abnormal accumulation of ITP in red blood cells. Nevertheless, ITPase deficiency may have pharmacogenomic implications, and the abnormal metabolism of 6-mercaptopurine in ITPase-deficient patients may lead to thiopurine drug toxicity. ITPase's function is not clearly understood but possible roles for ITPase could be to prevent the accumulation of rogue nucleotides which would be otherwise incorporated into DNA and RNA, or compete with nucleotides such as GTP in signalling processes. (PMID : 170291, 1204209, 17113761, 17924837). 2'-Inosine-5'-triphosphate; 5'-ITP; 5-ITP; Inosine 5; Inosine 5'-(tetrahydrogen triphosphate); Inosine 5'-triphosphate; Inosine 5(tetrahydrogen triphosphate); Inosine 5-triphopshate; Inosine triphosphate; Inosine tripolyphosphate; ITP; ITT None None None 5.17 6.06 4.245 4.99 5.855 6.37 5.535 5.465 5.685 5.225 5.135 6.295 5.365 6.35 4.785 6.535 7.0 5.115 508.2168027_MZ C31H58O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C31H58O5 1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride None None None 3.305 2.615 4.09 4.055 5.49 2.01 1.71 1.66 4.095 3.13 4.35 5.01 6.235 3.165 2.995 3.85 3.33 508.2240808_MZ C31H58O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C31H58O5 1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride None None None 4.375 5.855 3.23 4.27 6.15 6.07 5.52 6.185 5.985 6.04 4.96 5.87 6.19 5.73 6.0 5.93 5.875 508.3561345_MZ C31H58O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C31H58O5 1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride None None None 5.27 7.235 3.815 7.72 7.695 7.14 6.48 7.185 7.51 6.26 8.58 5.835 6.725 7.06 7.335 6.69 8.15 7.78 509.2487924_MZ C31H58O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C31H58O5 1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride None None None 9.065 9.42 7.74 9.05 9.13 9.04 9.125 8.84 9.655 9.37 9.06 9.715 9.285 9.65 8.34 10.295 9.31 8.915 509.2637353_MZ C31H58O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C31H58O5 1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride None None None 6.765 7.725 5.81 7.12 7.94 7.24 8.105 7.48 8.105 7.705 7.705 6.6 7.57 7.825 7.155 8.41 7.94 7.41 509.2734830_MZ C31H58O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C31H58O5 1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride None None None 10.59 11.1 9.595 10.54 10.68 10.75 10.61 10.265 10.825 10.59 10.33 11.17 10.92 10.565 9.79 11.745 10.75 10.09 509.3096938_MZ C31H58O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C31H58O5 1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride None None None 4.05 2.48 3.43 4.395 3.605 5.275 5.005 5.305 2.99 4.47 5.28 3.425 5.145 6.19 4.225 509.3104041_MZ C31H58O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C31H58O5 1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride None None None 0.66 4.0 3.645 3.205 2.69 5.55 3.05 3.915 4.04 0.34 510.2145532_MZ C31H58O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C31H58O5 1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride None None None 5.27 6.07 4.01 5.34 5.6 4.03 7.625 5.98 5.99 6.13 6.6 3.69 4.725 6.53 5.93 3.93 5.08 5.895 511.1394204_MZ C31H60O5_circa Un 1.0 None None None None Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride None None None 3.29 3.9 3.05 5.4 4.3 3.465 2.99 5.76 2.87 5.64 6.425 6.58 3.44 511.1395721_MZ C31H60O5_circa Un 1.0 None None None None Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride None None None 6.07 3.25 2.41 6.295 4.71 2.01 4.07 3.41 3.78 6.325 3.5 6.34 3.25 7.2 7.47 3.64 511.1668209_MZ C31H60O5_circa Un 1.0 None None None None Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride None None None 2.68 4.68 3.82 6.78 3.9 4.135 4.54 4.36 4.575 5.57 4.12 4.28 3.32 5.055 3.695 5.01 2.69 511.1854868_MZ C31H60O5_circa Un 1.0 None None None None Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride None None None 2.18 2.89 2.68 2.63 2.26 3.705 0.25 5.54 2.36 511.2403861_MZ C31H60O5_circa Un 1.0 None None None None Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride None None None 2.78 3.36 3.75 3.62 6.5 2.095 3.29 2.88 4.075 3.135 4.98 7.225 2.8 3.79 5.64 2.21 2.56 511.2489278_MZ C31H60O5_circa Un 1.0 None None None None Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride None None None 3.21 4.585 5.09 3.91 4.065 5.655 4.18 5.1 4.86 5.025 2.31 3.78 4.92 4.305 2.98 3.95 5.235 511.2492944_MZ C31H60O5_circa Un 1.0 None None None None Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride None None None 5.17 2.63 2.93 3.59 2.69 5.96 2.16 4.065 2.85 1.66 4.37 0.33 3.19 1.61 3.21 511.2502014_MZ C31H60O5_circa Un 1.0 None None None None Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride None None None 4.11 5.72 5.675 5.78 6.065 3.21 5.885 5.21 5.285 5.715 4.585 4.135 5.405 4.265 2.545 4.395 5.53 2.27 511.2730024_MZ C31H60O5_circa Un 1.0 None None None None Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride None None None 6.935 6.82 6.815 8.19 7.46 5.39 8.275 7.15 6.86 7.76 6.505 7.795 8.14 6.55 4.24 8.375 7.41 4.125 511.2732962_MZ C31H60O5_circa Un 1.0 None None None None Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride None None None 5.615 6.24 6.6 7.69 7.67 3.54 6.78 5.575 6.96 7.605 4.95 7.305 8.775 6.645 8.585 8.47 3.225 511.2740679_MZ C31H60O5_circa Un 1.0 None None None None Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride None None None 2.6 6.02 7.44 6.52 7.85 3.24 6.29 7.435 4.94 5.795 7.87 5.99 4.19 7.795 6.65 4.92 511.2921783_MZ C31H60O5 Un 1.0 None None None None Putative assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride None None None 0.94 3.66 3.23 0.49 5.405 1.695 1.83 2.24 5.56 3.27 4.585 0.71 0.3 511.2994672_MZ C31H60O5 Un 1.0 None None None None Putative assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride None None None 9.315 9.905 8.11 9.61 9.045 9.72 8.255 9.04 8.68 8.935 9.17 9.985 9.53 8.915 7.735 10.765 9.21 8.755 511.3266897_MZ C31H60O5 Un 1.0 None None None None Putative assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride None None None 8.635 8.18 7.24 6.85 7.65 8.87 6.45 9.045 9.695 9.24 9.92 8.355 8.475 9.97 8.73 9.36 9.98 9.165 512.2080479_MZ C26H43NO7S Un 1.0 None None None None Putative assignment. Sulfolithocholylglycine is an acyl glycine and a bile acid-glycine conjugate. It is a secondary bile acid produced by the action of enzymes existing in the microbial flora of the colonic environment. In hepatocytes, both primary and secondary bile acids undergo amino acid conjugation at the C-24 carboxylic acid on the side chain, and almost all bile acids in the bile duct therefore exist in a glycine conjugated form (PMID:16949895). Sulfolithocholylglycine is a sulfated bile acids which has a greater renal clearance rate than lithocholylglycine. GLCA-Sul; Glycine amidated; Glycolithocholate 3-sulfate; Glycolithocholate 3-sulphate; Glycolithocholate sulfate; Glycolithocholate sulphate; Glycolithocholic acid 3-sulfate; Glycolithocholic acid 3-sulphate; Glycolithocholic acid sulfate; Glycolithocholic acid sulphate; LCA-Sul; Sulfoglycolithocholate; Sulfoglycolithocholic acid None None None 5.22 7.45 3.725 7.66 6.475 6.12 6.695 6.255 6.78 6.455 7.125 5.975 7.045 6.93 7.165 4.68 6.1 7.165 512.2702378_MZ C26H43NO7S Un 1.0 None None None None Sulfolithocholylglycine is an acyl glycine and a bile acid-glycine conjugate. It is a secondary bile acid produced by the action of enzymes existing in the microbial flora of the colonic environment. In hepatocytes, both primary and secondary bile acids undergo amino acid conjugation at the C-24 carboxylic acid on the side chain, and almost all bile acids in the bile duct therefore exist in a glycine conjugated form (PMID:16949895). Sulfolithocholylglycine is a sulfated bile acids which has a greater renal clearance rate than lithocholylglycine. GLCA-Sul; Glycine amidated; Glycolithocholate 3-sulfate; Glycolithocholate 3-sulphate; Glycolithocholate sulfate; Glycolithocholate sulphate; Glycolithocholic acid 3-sulfate; Glycolithocholic acid 3-sulphate; Glycolithocholic acid sulfate; Glycolithocholic acid sulphate; LCA-Sul; Sulfoglycolithocholate; Sulfoglycolithocholic acid None None None 3.59 4.125 8.435 2.33 3.545 3.59 6.455 3.53 6.84 4.84 4.76 3.705 3.665 5.55 4.2 9.11 6.68 5.365 513.1554373_MZ C26H43NO7S_circa Un 1.0 None None None None Provisional assignment. Sulfolithocholylglycine is an acyl glycine and a bile acid-glycine conjugate. It is a secondary bile acid produced by the action of enzymes existing in the microbial flora of the colonic environment. In hepatocytes, both primary and secondary bile acids undergo amino acid conjugation at the C-24 carboxylic acid on the side chain, and almost all bile acids in the bile duct therefore exist in a glycine conjugated form (PMID:16949895). Sulfolithocholylglycine is a sulfated bile acids which has a greater renal clearance rate than lithocholylglycine. GLCA-Sul; Glycine amidated; Glycolithocholate 3-sulfate; Glycolithocholate 3-sulphate; Glycolithocholate sulfate; Glycolithocholate sulphate; Glycolithocholic acid 3-sulfate; Glycolithocholic acid 3-sulphate; Glycolithocholic acid sulfate; Glycolithocholic acid sulphate; LCA-Sul; Sulfoglycolithocholate; Sulfoglycolithocholic acid None None None 3.29 3.29 5.86 3.3 2.485 6.0 3.95 3.68 5.88 6.39 513.1557885_MZ C26H43NO7S_circa Un 1.0 None None None None Provisional assignment. Sulfolithocholylglycine is an acyl glycine and a bile acid-glycine conjugate. It is a secondary bile acid produced by the action of enzymes existing in the microbial flora of the colonic environment. In hepatocytes, both primary and secondary bile acids undergo amino acid conjugation at the C-24 carboxylic acid on the side chain, and almost all bile acids in the bile duct therefore exist in a glycine conjugated form (PMID:16949895). Sulfolithocholylglycine is a sulfated bile acids which has a greater renal clearance rate than lithocholylglycine. GLCA-Sul; Glycine amidated; Glycolithocholate 3-sulfate; Glycolithocholate 3-sulphate; Glycolithocholate sulfate; Glycolithocholate sulphate; Glycolithocholic acid 3-sulfate; Glycolithocholic acid 3-sulphate; Glycolithocholic acid sulfate; Glycolithocholic acid sulphate; LCA-Sul; Sulfoglycolithocholate; Sulfoglycolithocholic acid None None None 4.995 3.08 3.95 2.46 3.805 5.67 513.2166143_MZ C26H43NO7S_circa Un 1.0 None None None None Provisional assignment. Sulfolithocholylglycine is an acyl glycine and a bile acid-glycine conjugate. It is a secondary bile acid produced by the action of enzymes existing in the microbial flora of the colonic environment. In hepatocytes, both primary and secondary bile acids undergo amino acid conjugation at the C-24 carboxylic acid on the side chain, and almost all bile acids in the bile duct therefore exist in a glycine conjugated form (PMID:16949895). Sulfolithocholylglycine is a sulfated bile acids which has a greater renal clearance rate than lithocholylglycine. GLCA-Sul; Glycine amidated; Glycolithocholate 3-sulfate; Glycolithocholate 3-sulphate; Glycolithocholate sulfate; Glycolithocholate sulphate; Glycolithocholic acid 3-sulfate; Glycolithocholic acid 3-sulphate; Glycolithocholic acid sulfate; Glycolithocholic acid sulphate; LCA-Sul; Sulfoglycolithocholate; Sulfoglycolithocholic acid None None None 3.94 3.445 3.575 4.4 3.75 6.865 3.93 3.64 3.075 5.43 3.375 3.56 3.175 3.605 2.685 2.95 4.59 513.2859355_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 6.46 5.54 7.42 6.38 7.895 3.97 7.395 5.27 7.05 7.21 5.96 6.035 7.35 5.64 3.04 5.88 7.99 6.135 513.3049431_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 2.54 4.87 3.14 1.56 4.46 2.25 4.0 2.42 1.985 4.745 3.715 1.42 4.905 513.3396509_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 4.84 3.655 4.5 4.965 1.8 4.71 3.895 4.13 1.05 2.045 5.02 5.34 8.31 4.78 513.3404159_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 3.46 7.175 2.68 5.41 5.735 3.04 4.54 4.22 5.045 5.11 6.05 3.87 4.955 5.635 5.27 6.35 7.9 6.36 513.3406132_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 6.33 2.73 5.55 5.59 5.83 1.43 4.865 4.635 4.06 2.69 2.815 5.245 3.82 5.265 8.76 4.575 513.3431329_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 0.88 1.89 2.17 3.37 4.11 3.27 2.76 1.69 2.96 3.49 7.52 5.5 513.3431993_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 3.83 0.8 0.02 0.53 5.96 3.41 514.2842007_MZ C26H45NO7S Un 1.0 None None None None Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 8.715 7.815 10.135 7.17 5.9 6.94 8.745 7.045 9.11 7.465 9.37 6.335 5.575 8.66 6.695 8.03 8.69 8.115 514.2845886_MZ C26H45NO7S Un 1.0 None None None None Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 8.585 7.33 8.5 6.54 7.9 6.58 9.5 7.15 8.685 7.43 8.1 7.75 7.955 7.87 6.305 8.075 9.45 8.615 514.2876595_MZ C26H45NO7S Un 1.0 None None None None Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 0.3 1.135 0.07 2.73 2.88 2.2 4.09 2.015 3.49 2.315 2.525 2.715 1.68 2.3 2.34 2.65 1.395 515.2788952_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 12.44 12.39 12.05 12.17 12.85 11.8 12.84 12.28 13.37 12.65 12.5 12.535 12.455 12.835 11.905 13.32 12.75 12.14 515.3009294_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 7.665 6.34 8.0 6.17 5.27 1.36 9.51 7.74 7.595 7.045 7.53 4.41 5.12 7.565 7.75 6.52 9.08 7.785 515.3012700_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 2.84 4.705 3.32 2.79 5.11 3.135 4.455 3.91 3.91 3.81 6.67 2.53 517.2554204_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 8.39 9.35 7.765 9.38 8.07 7.74 9.54 8.82 8.855 8.695 8.485 8.105 8.69 8.11 8.315 8.705 10.6 8.29 517.2810367_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 5.51 5.06 2.765 5.18 3.14 2.615 4.7 4.125 5.42 3.97 5.955 6.725 6.25 3.96 6.79 7.12 5.565 517.2980193_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 3.97 2.75 3.29 2.54 3.91 2.48 2.67 6.025 4.635 3.86 4.735 4.275 6.785 4.18 2.11 6.35 3.02 517.3133155_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 5.425 3.63 5.49 6.12 4.785 6.18 5.345 4.665 6.305 3.955 3.5 6.875 5.4 5.96 2.94 517.3140980_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 8.355 7.485 9.945 6.8 4.93 5.14 8.285 7.62 7.11 4.895 6.775 6.1 5.065 7.975 7.7 5.995 7.81 7.515 518.1761379_MZ C10H12MoN5O8PS2_circa Un 1.0 None None None None Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia. MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor None None None 3.65 6.435 2.52 4.52 7.08 1.92 2.99 1.71 2.815 3.51 5.435 3.835 2.23 2.875 4.675 2.33 3.14 518.2555198_MZ C10H12MoN5O8PS2_circa Un 1.0 None None None None Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia. MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor None None None 9.09 10.01 8.34 9.47 9.78 8.06 10.78 9.76 10.8 10.27 10.31 9.12 9.52 10.64 9.75 9.685 10.57 9.93 518.2796637_MZ C10H12MoN5O8PS2_circa Un 1.0 None None None None Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia. MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor None None None 9.845 10.225 8.965 9.82 9.715 9.05 10.5 9.925 10.905 10.29 10.175 9.94 9.935 10.485 9.445 11.19 10.24 9.73 519.1445398_MZ C10H12MoN5O8PS2_circa Un 1.0 None None None None Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia. MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor None None None 7.15 4.31 6.475 2.08 1.95 3.78 6.34 3.03 4.175 5.24 4.01 3.9 6.715 4.56 4.73 4.28 519.1814819_MZ C10H12MoN5O8PS2_circa Un 1.0 None None None None Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia. MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor None None None 3.87 3.715 3.6 9.33 4.33 2.11 6.64 4.475 4.875 6.81 4.705 4.33 3.44 5.845 5.1 5.77 3.065 519.2337767_MZ C10H12MoN5O8PS2_circa Un 1.0 None None None None Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia. MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor None None None 5.085 5.52 5.62 5.92 5.605 6.08 5.285 5.535 4.77 3.935 5.29 5.275 4.69 4.71 5.8 5.65 5.7 5.295 519.2754459_MZ C10H12MoN5O8PS2_circa Un 1.0 None None None None Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia. MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor None None None 7.785 8.165 6.385 7.41 8.125 8.12 8.045 7.94 8.82 8.435 8.1 8.175 8.035 8.52 7.45 9.705 8.57 8.005 520.2315306_MZ C10H12MoN5O8PS2_circa Un 1.0 None None None None Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia. MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor None None None 7.34 8.415 5.66 7.88 7.43 5.45 8.84 8.12 8.505 8.335 8.515 7.075 8.025 8.63 7.99 6.175 8.0 7.98 520.2559042_MZ C10H12MoN5O8PS2_circa Un 1.0 None None None None Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia. MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor None None None 2.25 5.6 0.945 1.99 1.11 1.57 6.77 2.145 2.61 1.55 0.32 1.45 4.84 2.99 1.69 520.2771562_MZ C10H12MoN5O8PS2_circa Un 1.0 None None None None Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia. MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor None None None 5.71 3.66 4.96 6.8 2.42 3.81 5.95 6.055 5.475 5.41 5.22 4.82 4.615 5.59 3.94 5.07 4.865 520.3636098_MZ C10H12MoN5O8PS2_circa Un 1.0 None None None None Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia. MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor None None None 2.63 1.62 2.3 2.595 4.955 3.22 3.015 0.5 0.23 3.05 3.71 3.34 3.63 521.2429823_MZ C10H12MoN5O8PS2_circa Un 1.0 None None None None Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia. MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor None None None 4.675 4.455 4.995 1.92 4.28 3.18 5.155 4.61 4.81 3.07 2.53 6.455 2.465 3.885 2.55 3.54 4.64 3.265 521.2507004_MZ C10H12MoN5O8PS2_circa Un 1.0 None None None None Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia. MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor None None None 4.315 6.94 5.075 6.52 6.36 6.56 4.075 4.78 6.445 5.05 4.62 6.645 6.72 5.31 2.47 7.495 6.84 6.235 521.2522819_MZ C10H12MoN5O8PS2_circa Un 1.0 None None None None Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia. MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor None None None 6.105 1.81 1.98 2.84 4.42 4.605 3.835 3.35 4.495 3.735 3.06 4.75 3.645 6.97 3.57 4.08 3.11 521.2590958_MZ C10H12MoN5O8PS2_circa Un 1.0 None None None None Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia. MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor None None None 6.03 5.05 6.605 6.985 4.54 6.715 2.685 3.4 6.68 1.785 1.58 3.62 6.9 4.69 521.2941871_MZ C10H12MoN5O8PS2_circa Un 1.0 None None None None Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia. MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor None None None 6.155 6.78 6.025 8.58 4.345 7.89 6.39 7.385 7.76 7.3 4.335 5.245 6.365 7.175 3.3 3.79 7.16 522.1995387_MZ C25H46NO7P Un 1.0 None None None None Putative assignment. LysoPhosphatidylethanolamine with formula C25H46NO7P 0 None None None 2.63 4.625 4.82 4.215 3.94 3.385 3.97 4.86 4.68 5.91 3.245 5.435 3.86 4.775 5.05 3.94 4.04 522.2202871_MZ C25H46NO7P Un 1.0 None None None None Putative assignment. LysoPhosphatidylethanolamine with formula C25H46NO7P 0 None None None 7.21 8.235 4.925 7.64 8.245 5.62 8.265 7.43 8.275 8.16 8.11 7.375 8.57 8.315 7.875 5.79 8.3 7.55 522.2623994_MZ C25H46NO7P Un 1.0 None None None None Putative assignment. LysoPhosphatidylethanolamine with formula C25H46NO7P 0 None None None 8.945 9.415 7.69 8.86 8.97 6.92 9.845 8.845 10.33 9.525 9.47 8.87 9.01 9.875 8.61 9.78 9.68 8.97 522.3711770_MZ C25H46NO7P Un 1.0 None None None None LysoPhosphatidylethanolamine with formula C25H46NO7P 0 None None None 3.935 5.735 3.35 6.75 6.455 5.12 6.455 5.9 6.515 5.805 6.63 4.97 5.13 4.835 6.03 4.47 6.99 7.205 523.1328003_MZ C32H60O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H60O5 1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride None None None 3.945 0.245 1.43 1.995 0.31 1.06 0.845 2.14 0.935 3.305 3.15 1.995 0.72 0.975 2.34 0.425 523.1763626_MZ C32H60O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H60O5 1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride None None None 6.645 1.98 4.16 3.19 5.75 2.41 2.96 4.85 523.1912171_MZ C32H60O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H60O5 1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride None None None 5.03 5.82 3.375 6.36 5.425 5.915 6.985 5.99 5.845 7.235 5.375 5.915 7.125 7.365 3.69 6.18 6.505 523.2021934_MZ C32H60O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H60O5 1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride None None None 3.64 1.035 2.93 0.7 3.04 1.13 2.72 4.98 4.94 1.87 1.64 1.3 3.495 1.58 3.15 523.2287570_MZ C32H60O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H60O5 1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride None None None 4.78 3.015 2.96 1.92 4.255 3.7 0.84 2.52 4.82 4.88 3.54 4.1 4.74 2.0 6.215 6.765 4.83 2.93 523.2499519_MZ C32H60O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H60O5 1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride None None None 5.77 4.345 6.48 4.47 4.745 6.65 5.285 5.745 5.195 5.65 3.68 6.645 4.925 5.2 3.245 6.785 3.56 4.465 523.2725069_MZ C32H60O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H60O5 1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride None None None 5.015 7.65 3.65 6.29 6.63 3.14 5.37 6.48 6.36 5.335 7.925 6.785 6.37 6.345 5.69 7.61 7.72 7.735 523.2823826_MZ C32H60O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C32H60O5 1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride None None None 6.0 7.665 4.05 6.8 5.695 4.17 6.28 5.575 6.45 6.45 6.2 6.7 5.26 6.935 7.145 7.315 7.71 6.765 523.3031320_MZ C32H60O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C32H60O5 1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride None None None 5.49 6.595 2.03 5.65 4.545 5.27 5.655 5.53 4.945 2.115 5.375 6.555 4.43 5.275 6.48 5.66 6.22 6.285 523.3040282_MZ C32H60O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C32H60O5 1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride None None None 4.865 4.04 3.55 3.81 2.795 5.09 5.06 2.98 3.91 6.05 1.61 5.24 5.16 3.67 5.24 4.4 524.2323064_MZ C32H60O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H60O5 1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride None None None 5.205 6.235 8.775 7.19 5.85 6.64 4.495 5.995 6.995 3.31 6.83 6.535 5.03 3.745 8.2 6.53 4.11 524.2996163_MZ C32H60O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H60O5 1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride None None None 5.755 3.91 5.95 4.46 3.06 7.3 4.96 2.65 2.1 5.93 5.95 3.49 525.2503402_MZ C10H15N5O13P2S_circa Un 1.0 None None None None Provisional assignment. 3'-Phosphoadenosine-5'-phosphosulfate. Key intermediate in the formation by living cells of sulfate esters of phenols, alcohols, steroids, sulfated polysaccharides, and simple esters, such as choline sulfate. It is formed from sulfate ion and ATP in a two-step process. This compound also is an important step in the process of sulfur fixation in plants and microorganisms. 3'-Phospho-5'-adenylyl sulfate; 3'-Phospho-5'-adenylyl sulphate; 3'-Phosphoadenosine 5'-phosphosulfate; 3'-Phosphoadenosine 5'-phosphosulphate; 3'-Phosphoadenosine-5'-phosphosulfate; 3'-Phosphoadenosine-5'-phosphosulphate; 3'-Phosphoadenylyl sulfate; 3'-Phosphoadenylyl sulphate; 3'-Phosphoadenylyl-sulfate; 3'-Phosphoadenylyl-sulphate; 5-Phosphoadenosine 3-phosphosulfate; 5-Phosphoadenosine 3-phosphosulphate; PAPS; Phosphoadenosine Phosphosulfate; Phosphoadenosine Phosphosulphate None None None 6.72 7.05 5.55 6.42 6.74 5.46 7.155 6.27 6.88 7.045 6.62 6.665 7.18 6.935 7.135 6.7 6.8 7.02 525.2533354_MZ C10H15N5O13P2S_circa Un 1.0 None None None None Provisional assignment. 3'-Phosphoadenosine-5'-phosphosulfate. Key intermediate in the formation by living cells of sulfate esters of phenols, alcohols, steroids, sulfated polysaccharides, and simple esters, such as choline sulfate. It is formed from sulfate ion and ATP in a two-step process. This compound also is an important step in the process of sulfur fixation in plants and microorganisms. 3'-Phospho-5'-adenylyl sulfate; 3'-Phospho-5'-adenylyl sulphate; 3'-Phosphoadenosine 5'-phosphosulfate; 3'-Phosphoadenosine 5'-phosphosulphate; 3'-Phosphoadenosine-5'-phosphosulfate; 3'-Phosphoadenosine-5'-phosphosulphate; 3'-Phosphoadenylyl sulfate; 3'-Phosphoadenylyl sulphate; 3'-Phosphoadenylyl-sulfate; 3'-Phosphoadenylyl-sulphate; 5-Phosphoadenosine 3-phosphosulfate; 5-Phosphoadenosine 3-phosphosulphate; PAPS; Phosphoadenosine Phosphosulfate; Phosphoadenosine Phosphosulphate None None None 5.535 7.145 5.53 6.58 7.16 4.67 6.585 5.6 6.64 5.69 6.93 7.045 6.285 5.235 5.775 6.875 6.76 5.91 525.2860719_MZ C10H15N5O13P2S_circa Un 1.0 None None None None Provisional assignment. 3'-Phosphoadenosine-5'-phosphosulfate. Key intermediate in the formation by living cells of sulfate esters of phenols, alcohols, steroids, sulfated polysaccharides, and simple esters, such as choline sulfate. It is formed from sulfate ion and ATP in a two-step process. This compound also is an important step in the process of sulfur fixation in plants and microorganisms. 3'-Phospho-5'-adenylyl sulfate; 3'-Phospho-5'-adenylyl sulphate; 3'-Phosphoadenosine 5'-phosphosulfate; 3'-Phosphoadenosine 5'-phosphosulphate; 3'-Phosphoadenosine-5'-phosphosulfate; 3'-Phosphoadenosine-5'-phosphosulphate; 3'-Phosphoadenylyl sulfate; 3'-Phosphoadenylyl sulphate; 3'-Phosphoadenylyl-sulfate; 3'-Phosphoadenylyl-sulphate; 5-Phosphoadenosine 3-phosphosulfate; 5-Phosphoadenosine 3-phosphosulphate; PAPS; Phosphoadenosine Phosphosulfate; Phosphoadenosine Phosphosulphate None None None 7.525 6.885 7.115 6.44 8.32 8.02 6.575 6.81 6.89 6.72 6.57 6.475 6.985 6.595 6.7 7.725 5.5 6.42 527.1629744_MZ C27H46NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine with formula C27H46NO7P (7Z; 10Z; 13Z; 16Z; 19Z-docosapentaenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-docosapentaenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/22:5); LPE(0:0/22:5n3); LPE(0:0/22:5w3); LPE(22:5); Lyso-PE(0:0/22:5); Lyso-PE(0:0/22:5n3); Lyso-PE(0:0/22:5w3); Lyso-PE(22:5); LysoPE(0:0/22:5); LysoPE(0:0/22:5n3); LysoPE(0:0/22:5w3); LysoPE(22:5); Lysophosphatidylethanolamine(0:0/22:5); Lysophosphatidylethanolamine(0:0/22:5n3); Lysophosphatidylethanolamine(0:0/22:5w3); Lysophosphatidylethanolamine(22:5) None None None 2.695 2.115 8.115 3.17 4.5 6.15 3.73 5.655 0.69 5.935 3.36 6.405 4.32 2.625 4.095 6.455 3.71 4.44 527.2678631_MZ C27H46NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine with formula C27H46NO7P (7Z; 10Z; 13Z; 16Z; 19Z-docosapentaenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-docosapentaenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/22:5); LPE(0:0/22:5n3); LPE(0:0/22:5w3); LPE(22:5); Lyso-PE(0:0/22:5); Lyso-PE(0:0/22:5n3); Lyso-PE(0:0/22:5w3); Lyso-PE(22:5); LysoPE(0:0/22:5); LysoPE(0:0/22:5n3); LysoPE(0:0/22:5w3); LysoPE(22:5); Lysophosphatidylethanolamine(0:0/22:5); Lysophosphatidylethanolamine(0:0/22:5n3); Lysophosphatidylethanolamine(0:0/22:5w3); Lysophosphatidylethanolamine(22:5) None None None 10.86 10.865 10.44 10.84 11.725 9.69 10.595 11.045 10.58 11.45 10.615 11.17 12.28 11.0 10.15 11.775 12.31 10.695 527.2746810_MZ C27H46NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine with formula C27H46NO7P (7Z; 10Z; 13Z; 16Z; 19Z-docosapentaenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-docosapentaenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/22:5); LPE(0:0/22:5n3); LPE(0:0/22:5w3); LPE(22:5); Lyso-PE(0:0/22:5); Lyso-PE(0:0/22:5n3); Lyso-PE(0:0/22:5w3); Lyso-PE(22:5); LysoPE(0:0/22:5); LysoPE(0:0/22:5n3); LysoPE(0:0/22:5w3); LysoPE(22:5); Lysophosphatidylethanolamine(0:0/22:5); Lysophosphatidylethanolamine(0:0/22:5n3); Lysophosphatidylethanolamine(0:0/22:5w3); Lysophosphatidylethanolamine(22:5) None None None 11.23 11.645 9.985 10.99 11.22 10.45 11.655 11.23 12.365 11.565 11.525 11.45 11.235 11.92 10.815 12.35 11.6 11.145 529.2743709_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 10.225 10.22 9.56 10.18 9.965 9.94 10.78 10.26 10.915 10.39 10.435 10.245 10.145 10.82 10.045 11.025 10.35 10.215 529.2818825_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 8.905 9.295 8.38 7.8 8.005 8.8 8.015 9.075 9.185 8.785 9.08 9.4 7.89 8.915 9.31 9.925 10.05 9.43 529.2828335_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 8.91 10.07 9.595 8.48 8.62 9.72 9.57 9.785 9.865 9.14 10.165 9.585 8.78 9.26 9.365 10.125 11.3 10.69 529.2832638_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 9.485 8.495 6.245 8.53 8.915 7.83 6.715 9.335 7.22 8.75 7.78 9.68 10.55 9.265 6.825 9.325 11.11 7.405 529.2834759_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 10.67 10.26 10.115 10.17 10.505 10.66 10.645 10.34 11.09 10.95 10.53 10.84 11.24 10.65 9.55 10.86 12.1 10.415 529.3283443_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 5.07 3.13 3.87 3.33 3.345 2.505 4.17 3.295 6.98 3.75 529.3340768_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 4.4 5.26 5.46 3.71 4.26 3.875 3.65 4.12 5.41 5.255 3.645 4.75 5.19 3.09 5.235 529.3374495_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 1.52 0.22 3.79 2.28 6.86 2.57 530.2108244_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 1.27 3.61 6.805 4.43 3.95 4.83 2.0 3.26 3.52 3.82 1.54 4.905 4.825 2.85 4.12 6.86 3.64 3.395 530.2789918_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 7.73 4.24 7.62 4.92 7.52 5.455 6.95 7.965 7.2 7.785 6.465 2.825 1.11 6.94 2.84 530.2790181_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 6.23 4.93 7.24 4.995 4.945 2.29 2.12 3.27 530.2791214_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 4.075 7.045 8.995 5.53 7.09 3.01 4.805 5.085 6.885 6.415 7.44 6.36 6.115 5.405 6.04 7.425 7.41 5.8 531.2207114_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 2.6 5.555 8.42 2.905 0.91 1.86 3.3 3.28 3.82 6.42 7.335 4.025 3.51 8.005 3.66 3.86 531.2638914_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 9.25 8.975 8.255 8.86 9.195 9.1 9.255 9.1 9.705 9.41 9.27 9.305 9.23 9.695 8.65 9.885 9.27 9.01 531.2991156_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 9.92 9.51 8.105 8.56 9.15 9.29 7.64 9.115 9.495 9.69 7.93 10.53 10.705 9.765 8.315 10.46 11.63 8.92 532.1772094_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 2.74 7.23 5.12 4.65 6.775 5.78 3.97 3.74 6.07 5.65 4.98 6.12 5.81 5.225 6.05 5.465 532.2608634_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 7.1 7.935 6.31 7.87 7.49 6.13 8.645 8.125 8.41 7.855 8.22 6.625 7.9 8.57 7.8 6.915 7.21 7.84 532.2631605_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 9.325 9.77 8.505 9.7 9.745 7.81 10.09 9.645 10.355 9.57 9.92 8.485 9.585 10.265 9.37 9.71 9.5 9.625 532.2673558_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 3.065 3.525 4.96 4.13 3.07 5.34 2.695 2.62 4.625 3.4 3.78 2.765 5.68 2.77 532.2958809_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 3.05 4.68 4.87 4.01 5.625 6.6 5.57 5.035 7.825 7.28 5.89 6.11 6.535 6.415 3.71 6.39 7.36 6.61 533.2616104_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 1.69 4.44 2.08 4.27 2.46 2.27 3.1 2.89 533.3073409_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 6.245 2.68 3.62 3.115 2.71 4.02 4.625 4.08 3.25 5.35 3.425 5.92 4.205 533.3471231_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 5.69 6.665 6.35 6.97 6.33 5.38 7.41 6.44 7.38 6.62 7.11 5.885 6.055 7.31 6.805 6.865 6.35 6.795 533.4544935_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 4.005 3.87 5.03 4.77 4.625 5.64 4.21 2.97 2.295 3.895 4.13 2.86 5.88 3.045 4.91 4.25 534.2529049_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 6.765 2.03 2.81 2.79 3.63 3.39 3.295 1.75 2.495 2.665 3.94 2.175 534.2637543_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 4.68 5.395 3.48 4.61 5.45 2.94 7.19 4.835 6.68 5.615 5.76 3.625 5.195 6.165 4.825 6.185 5.69 5.655 534.3269245_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 3.37 2.71 2.89 3.32 2.25 7.13 3.045 6.055 3.765 4.555 3.86 3.65 4.425 2.57 3.38 2.46 4.54 535.1290260_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 4.84 6.355 4.21 7.04 4.98 3.04 4.09 4.415 2.86 535.2270524_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 2.49 3.54 4.19 4.31 1.72 2.71 1.26 1.95 535.2713158_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 6.765 7.405 8.275 8.42 6.01 8.31 6.81 7.72 7.27 7.495 3.535 6.205 7.57 7.215 5.065 6.17 7.425 535.2729141_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 8.56 10.87 8.16 10.8 11.76 9.56 10.55 9.51 9.57 9.62 8.41 11.05 11.63 7.42 7.33 11.72 9.66 8.175 535.2735021_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 11.895 11.79 12.905 12.69 12.525 10.54 13.795 12.435 12.62 11.755 11.305 13.475 12.685 9.855 10.485 12.53 10.93 10.355 535.3689651_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 5.075 6.095 2.85 5.19 3.785 5.05 3.39 5.885 6.655 5.29 4.915 6.125 5.69 6.205 3.295 7.165 5.9 3.21 536.2075514_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 5.995 5.975 4.45 5.1 6.895 4.65 2.56 3.29 5.165 1.5 3.47 7.16 536.2078391_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 6.57 5.135 6.345 5.7 4.92 6.68 5.115 6.54 4.77 4.785 5.645 5.865 4.675 4.63 6.585 6.61 4.87 6.065 536.3234859_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 3.36 5.7 1.98 3.02 3.27 2.67 5.75 4.155 5.35 3.31 2.95 5.03 3.06 3.54 4.64 4.66 536.3872387_MZ C34H67NO3 Un 1.0 None None None None Putative assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 4.39 6.87 5.045 7.82 7.635 6.03 7.795 7.46 7.31 5.21 7.73 4.93 5.59 5.39 7.62 4.0 7.67 7.98 537.1514366_MZ C33H62O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C33H62O5 1-Myristoyl-2-palmitoleoyl-sn-glycerol; DAG(14:0/16:1); DAG(14:0/16:1n7); DAG(14:0/16:1w7); DAG(30:1); DG(14:0/16:1); DG(14:0/16:1n7); DG(14:0/16:1w7); DG(30:1); Diacylglycerol; Diacylglycerol(14:0/16:1); Diacylglycerol(14:0/16:1n7); Diacylglycerol(14:0/16:1w7); Diacylglycerol(30:1); Diglyceride None None None 5.71 3.625 6.835 5.12 2.97 4.79 6.535 6.67 3.19 3.425 5.575 3.895 2.67 3.94 6.395 2.26 3.67 4.38 537.1996358_MZ C33H62O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C33H62O5 1-Myristoyl-2-palmitoleoyl-sn-glycerol; DAG(14:0/16:1); DAG(14:0/16:1n7); DAG(14:0/16:1w7); DAG(30:1); DG(14:0/16:1); DG(14:0/16:1n7); DG(14:0/16:1w7); DG(30:1); Diacylglycerol; Diacylglycerol(14:0/16:1); Diacylglycerol(14:0/16:1n7); Diacylglycerol(14:0/16:1w7); Diacylglycerol(30:1); Diglyceride None None None 4.64 0.85 9.225 7.03 5.28 2.4 4.94 2.61 6.915 537.2413983_MZ C33H62O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C33H62O5 1-Myristoyl-2-palmitoleoyl-sn-glycerol; DAG(14:0/16:1); DAG(14:0/16:1n7); DAG(14:0/16:1w7); DAG(30:1); DG(14:0/16:1); DG(14:0/16:1n7); DG(14:0/16:1w7); DG(30:1); Diacylglycerol; Diacylglycerol(14:0/16:1); Diacylglycerol(14:0/16:1n7); Diacylglycerol(14:0/16:1w7); Diacylglycerol(30:1); Diglyceride None None None 9.1 8.3 8.335 8.39 8.02 9.16 8.475 8.925 7.255 7.8 8.33 8.57 7.09 7.55 9.06 9.13 8.43 8.505 537.2804331_MZ C33H62O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C33H62O5 1-Myristoyl-2-palmitoleoyl-sn-glycerol; DAG(14:0/16:1); DAG(14:0/16:1n7); DAG(14:0/16:1w7); DAG(30:1); DG(14:0/16:1); DG(14:0/16:1n7); DG(14:0/16:1w7); DG(30:1); Diacylglycerol; Diacylglycerol(14:0/16:1); Diacylglycerol(14:0/16:1n7); Diacylglycerol(14:0/16:1w7); Diacylglycerol(30:1); Diglyceride None None None 7.63 8.91 5.795 8.38 7.52 7.38 8.325 8.065 8.375 7.915 8.655 8.33 7.285 7.66 6.735 8.14 8.76 8.725 537.2873688_MZ C33H62O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C33H62O5 1-Myristoyl-2-palmitoleoyl-sn-glycerol; DAG(14:0/16:1); DAG(14:0/16:1n7); DAG(14:0/16:1w7); DAG(30:1); DG(14:0/16:1); DG(14:0/16:1n7); DG(14:0/16:1w7); DG(30:1); Diacylglycerol; Diacylglycerol(14:0/16:1); Diacylglycerol(14:0/16:1n7); Diacylglycerol(14:0/16:1w7); Diacylglycerol(30:1); Diglyceride None None None 11.84 12.78 12.91 12.87 12.49 11.36 13.495 12.3 12.01 12.31 11.9 12.815 12.005 11.02 11.2 12.69 11.99 11.515 537.2938207_MZ C33H62O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C33H62O5 1-Myristoyl-2-palmitoleoyl-sn-glycerol; DAG(14:0/16:1); DAG(14:0/16:1n7); DAG(14:0/16:1w7); DAG(30:1); DG(14:0/16:1); DG(14:0/16:1n7); DG(14:0/16:1w7); DG(30:1); Diacylglycerol; Diacylglycerol(14:0/16:1); Diacylglycerol(14:0/16:1n7); Diacylglycerol(14:0/16:1w7); Diacylglycerol(30:1); Diglyceride None None None 11.01 10.71 11.455 10.45 10.49 9.5 11.285 10.665 12.0 10.99 10.86 11.16 10.745 11.13 10.03 11.93 11.28 10.585 537.3840336_MZ C33H62O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C33H62O5 1-Myristoyl-2-palmitoleoyl-sn-glycerol; DAG(14:0/16:1); DAG(14:0/16:1n7); DAG(14:0/16:1w7); DAG(30:1); DG(14:0/16:1); DG(14:0/16:1n7); DG(14:0/16:1w7); DG(30:1); Diacylglycerol; Diacylglycerol(14:0/16:1); Diacylglycerol(14:0/16:1n7); Diacylglycerol(14:0/16:1w7); Diacylglycerol(30:1); Diglyceride None None None 1.155 3.325 0.09 3.86 0.05 1.905 1.875 5.155 3.945 4.805 1.35 5.53 6.505 2.46 3.21 2.14 4.7 537.3851655_MZ C33H62O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C33H62O5 1-Myristoyl-2-palmitoleoyl-sn-glycerol; DAG(14:0/16:1); DAG(14:0/16:1n7); DAG(14:0/16:1w7); DAG(30:1); DG(14:0/16:1); DG(14:0/16:1n7); DG(14:0/16:1w7); DG(30:1); Diacylglycerol; Diacylglycerol(14:0/16:1); Diacylglycerol(14:0/16:1n7); Diacylglycerol(14:0/16:1w7); Diacylglycerol(30:1); Diglyceride None None None 1.225 6.435 4.13 4.35 4.375 4.78 4.43 3.045 7.285 6.47 6.53 3.515 6.44 7.425 2.745 2.32 5.01 5.61 537.7005069_MZ C10H12MoN5O7PS3 Un 1.0 None None None None Putative assignment. Molybdenum cofactor reacts wtih L-cysteine to produce molybdenum cofactor (sulfide), L-alanine, and H2O. Molybdenum cofactor sulphurase catalyzes the reaction. Moco (sulfide) None None None 8.075 5.68 4.3 7.88 538.1934612_MZ C26H50NO7P Un 1.0 None None None None Putative assignment. LysoPC(18:2(9Z,12Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(18:2(9Z,12Z)), in particular, consists of one chain of linoleic acid at the C-1 position. The linoleic acid moiety is derived from seed oils. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Linoleoyl-glycero-3-phosphocholine; LPC(18:2); LPC(18:2/0:0); LPC(18:2n6/0:0); LPC(18:2w6/0:0); LyPC(18:2); LyPC(18:2/0:0); LyPC(18:2n6/0:0); LyPC(18:2w6/0:0); lysoPC a C18:2; LysoPC(18:2); LysoPC(18:2/0:0); LysoPC(18:2n6/0:0); LysoPC(18:2w6/0:0); Lysophosphatidylcholine(18:2); Lysophosphatidylcholine(18:2/0:0); Lysophosphatidylcholine(18:2n6/0:0); Lysophosphatidylcholine(18:2w6/0:0) None None None 5.005 2.47 4.8 3.88 2.93 1.87 3.315 4.37 3.21 3.865 5.77 3.96 3.87 4.69 538.2215815_MZ C26H50NO7P Un 1.0 None None None None Putative assignment. LysoPC(18:2(9Z,12Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(18:2(9Z,12Z)), in particular, consists of one chain of linoleic acid at the C-1 position. The linoleic acid moiety is derived from seed oils. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Linoleoyl-glycero-3-phosphocholine; LPC(18:2); LPC(18:2/0:0); LPC(18:2n6/0:0); LPC(18:2w6/0:0); LyPC(18:2); LyPC(18:2/0:0); LyPC(18:2n6/0:0); LyPC(18:2w6/0:0); lysoPC a C18:2; LysoPC(18:2); LysoPC(18:2/0:0); LysoPC(18:2n6/0:0); LysoPC(18:2w6/0:0); Lysophosphatidylcholine(18:2); Lysophosphatidylcholine(18:2/0:0); Lysophosphatidylcholine(18:2n6/0:0); Lysophosphatidylcholine(18:2w6/0:0) None None None 6.805 6.4 4.33 6.17 6.29 3.63 6.245 5.575 4.02 6.01 4.895 5.74 5.62 4.02 4.965 4.46 5.02 5.725 539.1132714_MZ C40H60_circa Un 1.0 None None None None Provisional assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). #N/A None None None 0.12 1.78 5.68 1.54 2.04 0.55 2.67 0.01 0.1 0.0 0.56 539.1613883_MZ C40H60_circa Un 1.0 None None None None Provisional assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). #N/A None None None 4.49 0.89 2.75 4.19 2.16 3.58 2.19 5.475 3.66 3.675 5.545 3.84 4.34 4.5 5.535 2.29 4.1 3.99 539.2036664_MZ C40H60_circa Un 1.0 None None None None Provisional assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). #N/A None None None 4.315 6.4 3.49 2.6 2.41 2.55 2.7 3.89 5.965 4.14 2.68 5.655 3.73 4.07 539.2138810_MZ C40H60_circa Un 1.0 None None None None Provisional assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). #N/A None None None 4.545 4.205 9.34 4.78 4.62 8.0 2.815 3.535 5.01 3.895 3.99 5.67 5.26 2.65 2.83 7.12 4.2 3.72 539.2347073_MZ C40H60_circa Un 1.0 None None None None Provisional assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). #N/A None None None 5.955 6.03 6.005 7.28 7.44 5.02 6.22 5.84 5.97 7.96 6.0 5.795 7.41 5.325 5.575 7.225 5.7 5.925 539.2752965_MZ C40H60_circa Un 1.0 None None None None Provisional assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). #N/A None None None 7.395 7.405 6.355 7.85 7.51 4.93 8.775 7.805 9.395 8.085 8.24 7.145 7.29 8.585 7.74 7.485 7.83 7.58 539.2816254_MZ C40H60_circa Un 1.0 None None None None Provisional assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). #N/A None None None 3.765 2.45 3.05 2.825 0.09 3.14 1.92 3.015 3.19 3.26 0.83 1.985 3.28 2.615 2.5 3.61 539.2975575_MZ C40H60 Un 1.0 None None None None Putative assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). #N/A None None None 7.6 8.235 6.545 7.53 7.095 6.66 8.75 7.765 8.23 6.63 8.475 7.74 6.305 7.645 7.955 8.01 8.37 8.97 539.3164305_MZ C40H60 Un 1.0 None None None None Putative assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). #N/A None None None 7.895 8.365 5.385 8.06 5.12 9.63 7.245 8.01 7.175 7.125 8.025 9.405 7.36 8.44 7.35 9.355 8.74 8.28 539.3181386_MZ C40H60 Un 1.0 None None None None Putative assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). #N/A None None None 9.125 9.37 6.125 9.25 9.05 9.28 8.055 9.045 9.295 8.28 9.565 10.255 10.14 10.3 9.22 10.035 11.43 9.685 539.7145657_MZ C40H60_circa Un 1.0 None None None None Provisional assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). #N/A None None None 7.63 5.09 2.81 2.26 2.67 7.72 540.0535387_MZ C26H52NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylcholine with formula C26H52NO7P 1-Vaccenoyl-glycero-3-phosphocholine; LPC(18:1); LPC(18:1/0:0); LPC(18:1n7/0:0); LPC(18:1w7/0:0); LyPC(18:1); LyPC(18:1/0:0); LyPC(18:1n7/0:0); LyPC(18:1w7/0:0); lysoPC a C18:1; LysoPC(18:1); LysoPC(18:1/0:0); LysoPC(18:1n7/0:0); LysoPC(18:1w7/0:0); Lysophosphatidylcholine(18:1); Lysophosphatidylcholine(18:1/0:0); Lysophosphatidylcholine(18:1n7/0:0); Lysophosphatidylcholine(18:1w7/0:0) None None None 5.5 1.97 2.77 7.94 540.3303223_MZ C26H52NO7P Un 1.0 None None None None LysoPhosphatidylcholine with formula C26H52NO7P 1-Vaccenoyl-glycero-3-phosphocholine; LPC(18:1); LPC(18:1/0:0); LPC(18:1n7/0:0); LPC(18:1w7/0:0); LyPC(18:1); LyPC(18:1/0:0); LyPC(18:1n7/0:0); LyPC(18:1w7/0:0); lysoPC a C18:1; LysoPC(18:1); LysoPC(18:1/0:0); LysoPC(18:1n7/0:0); LysoPC(18:1w7/0:0); Lysophosphatidylcholine(18:1); Lysophosphatidylcholine(18:1/0:0); Lysophosphatidylcholine(18:1n7/0:0); Lysophosphatidylcholine(18:1w7/0:0) None None None 5.22 1.57 2.9 2.86 8.09 3.58 5.11 2.84 5.67 4.13 4.97 541.1417501_MZ C27H42O11 Un 1.0 None None None None Putative assignment. Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide None None None 3.715 0.29 1.92 0.25 0.615 0.98 1.695 0.825 2.0 0.01 0.62 1.915 2.275 0.82 1.435 541.1937445_MZ C27H42O11 Un 1.0 None None None None Putative assignment. Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide None None None 2.18 5.05 4.1 2.33 3.7 1.86 1.705 1.76 4.65 2.72 5.08 3.61 3.5 3.115 2.5 3.64 541.2516529_MZ C27H42O11 Un 1.0 None None None None Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide None None None 6.155 7.625 4.035 7.4 7.395 4.66 7.875 7.22 7.165 7.505 7.82 5.67 7.105 8.2 7.405 5.715 7.46 7.225 541.2523462_MZ C27H42O11 Un 1.0 None None None None Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide None None None 4.88 4.9 4.22 2.835 3.98 4.585 4.98 5.31 5.955 3.325 4.28 5.965 5.785 5.345 5.16 4.715 541.2536882_MZ C27H42O11 Un 1.0 None None None None Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide None None None 4.1 5.5 1.52 4.38 4.51 4.04 5.495 5.45 5.785 5.96 5.765 4.555 5.115 5.46 4.34 5.285 6.54 5.415 541.2568683_MZ C27H42O11 Un 1.0 None None None None Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide None None None 6.08 5.545 5.53 4.51 4.59 5.01 5.78 6.05 4.955 4.04 6.095 5.19 4.795 5.165 5.95 5.32 5.9 5.845 541.2688619_MZ C27H42O11 Un 1.0 None None None None Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide None None None 8.215 8.48 6.865 7.92 8.0 7.76 8.735 8.31 9.155 8.645 8.44 8.255 8.235 8.93 7.735 9.445 8.36 8.005 541.2700201_MZ C27H42O11 Un 1.0 None None None None Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide None None None 9.49 10.28 8.275 9.89 10.06 8.13 10.625 10.0 10.825 10.35 10.26 9.785 9.84 10.705 9.895 10.605 10.49 10.045 541.2783500_MZ C27H42O11 Un 1.0 None None None None Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide None None None 3.895 4.67 4.87 4.17 3.895 3.525 4.71 4.36 6.725 4.18 3.87 5.475 5.42 3.715 5.64 6.165 541.2941205_MZ C27H42O11 Un 1.0 None None None None Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide None None None 2.195 4.33 3.52 3.67 2.66 3.45 4.185 4.505 4.48 3.0 4.0 4.41 3.33 3.97 3.86 5.5 541.3054193_MZ C27H42O11 Un 1.0 None None None None Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide None None None 6.07 4.905 4.895 5.09 4.58 5.04 6.82 6.125 5.53 5.135 6.775 6.11 4.915 6.475 6.32 5.95 6.5 6.49 541.3350646_MZ C27H42O11 Un 1.0 None None None None Putative assignment. Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide None None None 0.14 3.27 1.65 4.24 3.15 4.1 1.905 3.8 2.295 2.29 0.18 1.64 1.77 1.12 542.0670934_MZ C27H42O11_circa Un 1.0 None None None None Provisional assignment. Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide None None None 5.68 1.33 3.26 0.65 2.55 2.62 2.93 2.23 1.19 2.04 1.25 5.76 542.2573572_MZ C27H42O11_circa Un 1.0 None None None None Provisional assignment. Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide None None None 4.47 6.03 4.865 5.07 5.56 3.76 6.745 5.38 5.915 7.16 6.555 3.885 4.82 7.315 6.295 4.16 5.39 6.23 542.2654715_MZ C27H42O11_circa Un 1.0 None None None None Provisional assignment. Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide None None None 4.805 5.0 5.61 6.26 5.525 7.885 7.17 6.09 7.825 6.925 4.32 4.73 7.68 7.8 3.83 5.86 6.67 542.2825187_MZ C27H42O11_circa Un 1.0 None None None None Provisional assignment. Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide None None None 10.85 10.935 9.53 10.35 10.86 11.06 11.13 10.815 11.42 10.98 10.76 11.175 11.145 11.255 10.155 12.505 11.14 10.46 542.2996889_MZ C27H42O11_circa Un 1.0 None None None None Provisional assignment. Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide None None None 6.31 6.67 5.535 6.75 5.73 3.59 7.265 6.73 7.385 7.315 7.205 5.56 6.37 7.49 6.795 5.33 6.67 7.055 543.1990148_MZ C26H43NO9S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine 0 None None None 5.235 4.06 2.65 1.66 2.89 3.64 2.505 4.74 4.205 4.145 3.91 4.0 1.76 4.29 5.455 3.61 2.64 4.785 543.2414603_MZ C26H43NO9S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine 0 None None None 8.46 3.01 1.85 1.76 1.42 3.6 1.82 0.02 543.2607259_MZ C26H43NO9S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine 0 None None None 3.145 4.11 4.245 4.23 3.355 5.345 4.57 4.68 3.65 5.035 3.265 3.585 5.55 5.695 3.57 3.44 4.405 543.2645417_MZ C26H43NO9S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine 0 None None None 7.045 8.65 6.805 7.28 7.67 5.7 8.57 8.135 9.04 8.365 9.51 7.78 8.085 8.845 7.085 8.035 9.33 8.76 543.3127773_MZ C26H43NO9S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine 0 None None None 3.9 4.705 2.445 4.99 4.085 3.54 4.255 4.08 3.885 4.22 4.325 2.435 4.105 4.14 3.59 3.595 3.79 3.715 544.1559450_MZ C26H43NO9S Un 1.0 None None None None Putative assignment. N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine 0 None None None 2.75 4.12 4.05 2.72 3.375 4.29 2.97 3.42 3.57 3.335 4.11 4.685 3.215 3.655 3.615 5.67 3.46 2.115 544.2602521_MZ C26H43NO9S Un 1.0 None None None None N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine 0 None None None 6.575 7.385 5.92 6.6 6.545 5.58 8.94 6.8 8.36 8.005 8.3 7.405 8.47 8.615 4.855 7.585 9.12 7.93 545.2171704_MZ C32H62O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H62O5 1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride None None None 6.93 5.645 4.16 4.04 4.395 5.43 0.415 5.595 5.68 5.535 5.225 5.8 3.68 5.84 5.91 6.325 5.18 6.55 545.2179707_MZ C32H62O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H62O5 1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride None None None 3.035 3.97 4.53 3.135 6.07 1.995 2.84 4.87 4.3 3.76 5.085 3.905 4.6 4.005 4.73 2.77 545.2184519_MZ C32H62O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H62O5 1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride None None None 8.55 7.86 8.155 7.74 7.27 8.43 7.65 8.42 7.19 6.615 7.525 7.765 7.19 7.32 8.355 8.355 7.86 8.1 545.2558876_MZ C32H62O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H62O5 1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride None None None 2.205 2.465 1.48 0.88 1.4 1.77 2.615 3.41 2.33 2.885 3.06 2.615 545.2736285_MZ C32H62O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H62O5 1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride None None None 4.26 5.065 3.825 4.25 4.995 2.9 5.125 4.91 5.595 5.17 5.245 4.87 5.0 5.395 4.715 6.14 4.84 4.49 545.2736449_MZ C32H62O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H62O5 1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride None None None 3.6 4.465 4.625 4.64 5.685 5.515 4.27 5.94 5.415 5.0 4.44 3.695 5.31 5.7 6.68 5.28 4.86 545.2781730_MZ C32H62O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H62O5 1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride None None None 8.405 7.52 5.975 6.62 8.14 6.69 5.86 8.085 7.52 8.135 6.15 8.45 9.7 7.975 6.425 8.465 9.71 6.765 545.2792872_MZ C32H62O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H62O5 1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride None None None 5.515 4.855 3.32 5.57 0.13 2.535 4.57 2.815 4.815 4.015 6.335 7.215 5.78 3.45 5.87 7.8 4.98 545.3271347_MZ C32H62O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C32H62O5 1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride None None None 5.925 6.37 6.285 6.94 6.055 6.65 5.735 6.815 6.05 7.015 5.195 5.435 6.53 6.495 6.305 5.88 5.675 545.3282593_MZ C32H62O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C32H62O5 1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride None None None 2.31 2.99 3.66 2.64 2.275 3.03 6.58 3.48 546.1872795_MZ C16H25N4O10P2S Un 1.0 None None None None Putative assignment. 3-Carboxy-1-hydroxypropyl-ThPP is an intermediate in Citrate cycle (TCA cycle). 3-Carboxy-1-hydroxypropyl-ThPP is the second to last step in the synthesis of Succinyl-CoA and is converted from 2-Oxoglutarate via the enzyme 2-oxoglutarate dehydrogenase E1 component (EC.1.2.4.2). It is then converted to S-Succinyldihydrolipoamide-E via the enzyme 2-oxoglutarate dehydrogenase E1 component (EC.1.2.4.2). 2-(3-Carboxy-1-hydroxypropyl)thiamine diphosphate; 3-Carboxy-1-hydroxypropyl-ThPP; 3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-diphosphoethyl)-4-methyl-1; 3-thiazol-3-ium None None None 5.65 4.59 4.77 6.315 8.46 2.74 7.325 5.05 546.2427693_MZ C28H54NO7P Un 1.0 None None None None Putative assignment. LysoPC(20:2(11Z,14Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(20:2(11Z,14Z)), in particular, consists of one chain of eicosadienoic acid at the C-1 position. The eicosadienoic acid moiety is derived from fish oils and liver. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Eicosadienoyl-glycero-3-phosphocholine; LPC(20:2); LPC(20:2/0:0); LPC(20:2n6/0:0); LPC(20:2w6/0:0); LyPC(20:2); LyPC(20:2/0:0); LyPC(20:2n6/0:0); LyPC(20:2w6/0:0); LysoPC(20:2); LysoPC(20:2/0:0); LysoPC(20:2n6/0:0); LysoPC(20:2w6/0:0); Lysophosphatidylcholine(20:2); Lysophosphatidylcholine(20:2/0:0); Lysophosphatidylcholine(20:2n6/0:0); Lysophosphatidylcholine(20:2w6/0:0) None None None 6.995 7.815 5.46 7.56 7.705 6.58 8.33 7.595 7.965 8.065 8.055 6.285 7.785 8.61 7.91 6.215 8.22 7.665 546.2455620_MZ C28H54NO7P Un 1.0 None None None None Putative assignment. LysoPC(20:2(11Z,14Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(20:2(11Z,14Z)), in particular, consists of one chain of eicosadienoic acid at the C-1 position. The eicosadienoic acid moiety is derived from fish oils and liver. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Eicosadienoyl-glycero-3-phosphocholine; LPC(20:2); LPC(20:2/0:0); LPC(20:2n6/0:0); LPC(20:2w6/0:0); LyPC(20:2); LyPC(20:2/0:0); LyPC(20:2n6/0:0); LyPC(20:2w6/0:0); LysoPC(20:2); LysoPC(20:2/0:0); LysoPC(20:2n6/0:0); LysoPC(20:2w6/0:0); Lysophosphatidylcholine(20:2); Lysophosphatidylcholine(20:2/0:0); Lysophosphatidylcholine(20:2n6/0:0); Lysophosphatidylcholine(20:2w6/0:0) None None None 6.0 7.545 5.5 7.26 7.47 2.88 8.65 7.29 8.25 8.135 8.31 6.08 7.495 8.35 7.86 6.33 7.28 7.46 546.2751203_MZ C28H54NO7P Un 1.0 None None None None Putative assignment. LysoPC(20:2(11Z,14Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(20:2(11Z,14Z)), in particular, consists of one chain of eicosadienoic acid at the C-1 position. The eicosadienoic acid moiety is derived from fish oils and liver. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Eicosadienoyl-glycero-3-phosphocholine; LPC(20:2); LPC(20:2/0:0); LPC(20:2n6/0:0); LPC(20:2w6/0:0); LyPC(20:2); LyPC(20:2/0:0); LyPC(20:2n6/0:0); LyPC(20:2w6/0:0); LysoPC(20:2); LysoPC(20:2/0:0); LysoPC(20:2n6/0:0); LysoPC(20:2w6/0:0); Lysophosphatidylcholine(20:2); Lysophosphatidylcholine(20:2/0:0); Lysophosphatidylcholine(20:2n6/0:0); Lysophosphatidylcholine(20:2w6/0:0) None None None 2.95 4.46 3.12 1.955 3.42 2.83 0.88 3.05 3.79 4.085 1.79 3.345 2.68 1.175 3.335 2.53 3.745 547.2090131_MZ C15H22N2O16P2_circa Un 1.0 None None None None Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase. UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose None None None 2.23 2.81 2.6 3.87 2.57 2.0 0.77 547.2129361_MZ C15H22N2O16P2_circa Un 1.0 None None None None Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase. UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose None None None 5.72 4.27 1.24 3.2 3.31 5.09 0.02 3.77 3.535 4.125 3.035 5.0 3.74 4.275 4.17 5.475 0.24 5.265 547.2711640_MZ C15H22N2O16P2_circa Un 1.0 None None None None Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase. UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose None None None 5.125 4.735 4.235 4.21 5.155 3.15 5.59 5.17 5.45 5.16 5.43 4.895 4.445 5.47 4.255 5.35 4.92 5.04 547.2777706_MZ C15H22N2O16P2_circa Un 1.0 None None None None Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase. UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose None None None 3.73 4.225 5.465 5.39 3.755 6.06 4.06 4.865 2.77 5.88 3.99 3.38 3.165 547.2906395_MZ C15H22N2O16P2_circa Un 1.0 None None None None Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase. UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose None None None 5.43 7.27 3.465 4.68 4.51 3.87 5.69 4.1 3.95 5.655 4.23 5.56 6.63 7.005 4.315 6.72 7.82 4.54 547.2917752_MZ C15H22N2O16P2_circa Un 1.0 None None None None Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase. UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose None None None 3.63 2.485 3.835 2.73 1.695 5.625 3.1 6.565 5.815 5.265 5.03 4.93 6.515 4.8 5.905 6.42 5.185 547.2940634_MZ C15H22N2O16P2_circa Un 1.0 None None None None Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase. UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose None None None 5.015 6.21 4.09 5.09 5.515 5.24 6.93 4.755 8.57 8.065 7.015 5.565 6.56 7.325 4.02 5.93 7.06 6.97 547.3083076_MZ C15H22N2O16P2_circa Un 1.0 None None None None Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase. UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose None None None 7.53 8.355 7.0 7.99 8.18 4.74 8.9 7.895 8.89 8.55 8.565 7.4 8.875 8.91 8.32 8.04 8.86 8.22 547.3186098_MZ C15H22N2O16P2_circa Un 1.0 None None None None Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase. UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose None None None 4.29 5.34 3.44 5.1 4.275 5.805 3.985 5.235 4.87 5.765 4.15 3.63 5.34 5.185 2.115 2.9 4.39 547.3249254_MZ C15H22N2O16P2_circa Un 1.0 None None None None Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase. UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose None None None 9.44 9.285 8.465 9.2 8.94 7.46 10.07 9.285 9.94 9.735 9.585 9.605 9.195 9.895 8.98 10.125 9.87 9.175 547.3646959_MZ C15H22N2O16P2_circa Un 1.0 None None None None Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase. UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose None None None 2.57 3.59 3.09 3.01 2.88 1.95 3.39 548.2063591_MZ C15H22N2O16P2_circa Un 1.0 None None None None Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase. UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose None None None 4.945 5.975 5.145 7.97 4.185 3.7 6.455 6.16 7.08 8.23 8.825 4.74 7.0 6.095 7.645 4.555 5.51 6.69 548.2225468_MZ C40H54O_circa Un 1.0 None None None None Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 2.48 4.44 2.76 3.55 4.53 5.12 4.53 5.19 5.755 4.42 5.19 6.57 3.73 6.265 548.2612252_MZ C40H54O_circa Un 1.0 None None None None Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 6.49 7.505 6.23 6.89 7.56 4.94 8.435 7.2 8.155 7.955 7.965 6.22 7.345 8.425 7.235 7.67 7.64 7.335 549.1427382_MZ C40H54O_circa Un 1.0 None None None None Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 3.19 0.75 0.52 1.015 1.5 1.3 2.14 1.775 4.355 2.0 1.755 0.0 3.905 0.93 0.19 549.1462586_MZ C40H54O_circa Un 1.0 None None None None Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 2.39 0.68 0.02 0.61 0.29 1.265 1.115 2.495 1.41 2.79 1.52 1.1 0.51 4.445 0.51 0.785 549.1575955_MZ C40H54O_circa Un 1.0 None None None None Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 2.1 2.51 6.85 3.7 4.595 3.36 4.76 3.315 2.27 2.92 3.65 4.925 4.19 4.985 5.31 5.07 4.57 3.065 549.2530552_MZ C40H54O Un 1.0 None None None None Putative assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 4.35 8.405 8.37 8.22 4.43 2.86 5.625 5.705 7.095 5.95 6.715 7.255 4.325 3.16 7.185 5.29 3.84 549.2539671_MZ C40H54O Un 1.0 None None None None Putative assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 5.495 7.24 2.735 5.59 7.215 3.42 5.895 6.155 6.265 6.64 6.255 7.425 5.87 4.875 4.505 8.46 7.18 5.555 549.2542294_MZ C40H54O Un 1.0 None None None None Putative assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 4.735 8.87 3.98 7.4 7.805 7.09 5.78 3.98 6.245 7.955 6.08 7.69 7.145 5.09 4.66 7.32 6.71 4.55 549.2596079_MZ C40H54O Un 1.0 None None None None Putative assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 4.98 7.92 2.35 6.85 7.255 3.26 6.09 6.01 6.03 6.7 6.21 6.965 7.82 7.195 5.165 6.86 6.9 6.165 549.2895864_MZ C40H54O Un 1.0 None None None None Putative assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 8.95 9.02 9.575 9.48 9.2 4.89 9.47 9.22 9.465 8.96 9.13 7.765 8.285 9.05 8.81 7.64 8.68 8.85 549.3166134_MZ C40H54O Un 1.0 None None None None Putative assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 9.045 9.08 8.25 9.08 9.46 8.65 9.58 9.225 9.675 9.515 9.27 9.335 9.27 9.635 8.84 10.105 9.69 9.045 550.1900438_MZ C40H54O_circa Un 1.0 None None None None Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 7.35 8.14 4.87 4.75 2.62 8.425 6.76 4.62 7.715 550.2050329_MZ C40H54O_circa Un 1.0 None None None None Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 3.485 3.255 8.96 3.49 4.92 6.63 2.92 2.68 4.215 3.16 3.995 5.405 5.925 3.26 2.08 6.785 3.91 2.85 550.2632571_MZ C40H54O_circa Un 1.0 None None None None Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 3.41 3.005 2.82 3.235 2.91 0.73 2.71 2.21 3.66 2.275 3.76 0.975 2.0 1.64 4.09 1.65 550.2695343_MZ C40H54O_circa Un 1.0 None None None None Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 1.12 2.825 2.33 4.92 8.525 4.25 2.05 1.4 2.67 2.245 2.035 2.71 2.48 1.6 1.615 6.3 2.36 3.02 550.2731582_MZ C40H54O_circa Un 1.0 None None None None Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 2.995 3.345 6.46 0.22 2.78 1.44 1.96 3.15 2.915 1.135 2.28 5.815 3.15 1.27 550.6895093_MZ C30H48O7S_or_C27H48O8S_circa Un 1.0 None None None None Provisional assignment. Triterpenoid or 5b-Cyprinol sulfate 5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate None None None 6.03 6.54 1.93 2.66 7.155 7.17 6.165 551.1566156_MZ C30H48O7S_or_C27H48O8S Un 1.0 None None None None Putative assignment. Triterpenoid or 5b-Cyprinol sulfate 5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate None None None 4.805 4.71 5.35 5.0 2.515 3.995 6.64 4.88 4.705 2.44 5.04 4.2 2.85 2.24 2.495 4.0 551.2210218_MZ C30H48O7S_or_C27H48O8S Un 1.0 None None None None Putative assignment. Triterpenoid or 5b-Cyprinol sulfate 5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate None None None 3.89 2.31 8.6 1.95 1.34 3.7 1.34 551.2683498_MZ C30H48O7S_or_C27H48O8S Un 1.0 None None None None Triterpenoid or 5b-Cyprinol sulfate 5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate None None None 10.045 11.92 7.34 10.79 10.875 10.72 8.925 10.77 10.77 10.07 11.555 11.02 11.605 9.925 10.125 12.42 11.75 11.51 551.2687019_MZ C30H48O7S_or_C27H48O8S Un 1.0 None None None None Triterpenoid or 5b-Cyprinol sulfate 5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate None None None 9.56 12.5 6.885 11.79 11.86 9.98 9.215 10.475 10.145 10.4 10.855 11.145 12.175 9.425 9.5 12.015 11.53 10.725 551.2687877_MZ C30H48O7S_or_C27H48O8S Un 1.0 None None None None Triterpenoid or 5b-Cyprinol sulfate 5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate None None None 7.51 11.28 6.95 10.21 10.37 8.57 8.455 8.28 8.72 9.55 9.095 9.965 10.0 8.95 7.55 10.5 9.83 9.015 551.2692717_MZ C30H48O7S_or_C27H48O8S Un 1.0 None None None None Triterpenoid or 5b-Cyprinol sulfate 5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate None None None 10.425 12.595 10.98 12.51 11.905 9.68 11.505 11.71 11.125 10.505 11.9 12.855 11.69 10.26 9.015 13.105 10.95 10.91 551.2705431_MZ C30H48O7S_or_C27H48O8S Un 1.0 None None None None Triterpenoid or 5b-Cyprinol sulfate 5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate None None None 8.99 11.665 9.035 11.14 10.495 9.66 9.91 9.875 9.435 10.27 9.96 10.825 10.295 9.24 8.31 11.27 10.3 8.875 551.2711582_MZ C30H48O7S_or_C27H48O8S Un 1.0 None None None None Triterpenoid or 5b-Cyprinol sulfate 5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate None None None 11.285 12.4 10.34 11.9 11.63 10.74 11.37 11.865 11.215 11.185 11.53 12.065 11.84 11.1 10.55 12.4 11.95 11.145 551.2853036_MZ C30H48O7S_or_C27H48O8S Un 1.0 None None None None Triterpenoid or 5b-Cyprinol sulfate 5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate None None None 10.055 10.325 9.235 10.03 10.55 9.03 11.18 10.26 11.65 10.74 10.64 10.085 10.235 10.97 9.815 11.26 10.93 10.15 551.2976200_MZ C30H48O7S_or_C27H48O8S Un 1.0 None None None None Triterpenoid or 5b-Cyprinol sulfate 5b-Cyprinosulfate; 5b-Cyprinosulphate; 5beta-Cyprinol sulfate; 5beta-Cyprinol sulphate; 5beta-Cyprinolsulfate; 5beta-Cyprinolsulphate None None None 9.24 9.47 8.275 9.0 9.505 9.79 9.425 9.34 9.925 9.69 9.46 9.505 10.35 9.755 8.655 10.38 9.86 8.965 551.3968371_MZ C34H64O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C34H64O5 1-Pentadecanoyl-2-palmitoleoyl-sn-glycerol; DAG(15:0/16:1); DAG(15:0/16:1n7); DAG(15:0/16:1w7); DAG(31:1); DG(15:0/16:1); DG(15:0/16:1n7); DG(15:0/16:1w7); DG(31:1); Diacylglycerol; Diacylglycerol(15:0/16:1); Diacylglycerol(15:0/16:1n7); Diacylglycerol(15:0/16:1w7); Diacylglycerol(31:1); Diglyceride None None None 3.475 7.98 1.33 4.27 4.27 2.65 5.95 4.82 5.18 4.75 5.25 2.81 10.615 4.825 4.49 4.035 4.54 4.58 552.1821301_MZ C34H64O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C34H64O5 1-Pentadecanoyl-2-palmitoleoyl-sn-glycerol; DAG(15:0/16:1); DAG(15:0/16:1n7); DAG(15:0/16:1w7); DAG(31:1); DG(15:0/16:1); DG(15:0/16:1n7); DG(15:0/16:1w7); DG(31:1); Diacylglycerol; Diacylglycerol(15:0/16:1); Diacylglycerol(15:0/16:1n7); Diacylglycerol(15:0/16:1w7); Diacylglycerol(31:1); Diglyceride None None None 2.92 1.03 1.73 1.465 552.1966012_MZ C34H64O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C34H64O5 1-Pentadecanoyl-2-palmitoleoyl-sn-glycerol; DAG(15:0/16:1); DAG(15:0/16:1n7); DAG(15:0/16:1w7); DAG(31:1); DG(15:0/16:1); DG(15:0/16:1n7); DG(15:0/16:1w7); DG(31:1); Diacylglycerol; Diacylglycerol(15:0/16:1); Diacylglycerol(15:0/16:1n7); Diacylglycerol(15:0/16:1w7); Diacylglycerol(31:1); Diglyceride None None None 4.36 3.25 3.7 1.95 4.34 1.875 3.155 0.19 4.13 552.2034041_MZ C34H64O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C34H64O5 1-Pentadecanoyl-2-palmitoleoyl-sn-glycerol; DAG(15:0/16:1); DAG(15:0/16:1n7); DAG(15:0/16:1w7); DAG(31:1); DG(15:0/16:1); DG(15:0/16:1n7); DG(15:0/16:1w7); DG(31:1); Diacylglycerol; Diacylglycerol(15:0/16:1); Diacylglycerol(15:0/16:1n7); Diacylglycerol(15:0/16:1w7); Diacylglycerol(31:1); Diglyceride None None None 4.025 2.025 4.53 2.8 2.73 5.64 2.055 3.11 3.15 3.225 0.675 4.32 3.78 3.865 0.46 6.275 1.45 1.955 552.2276183_MZ C34H64O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C34H64O5 1-Pentadecanoyl-2-palmitoleoyl-sn-glycerol; DAG(15:0/16:1); DAG(15:0/16:1n7); DAG(15:0/16:1w7); DAG(31:1); DG(15:0/16:1); DG(15:0/16:1n7); DG(15:0/16:1w7); DG(31:1); Diacylglycerol; Diacylglycerol(15:0/16:1); Diacylglycerol(15:0/16:1n7); Diacylglycerol(15:0/16:1w7); Diacylglycerol(31:1); Diglyceride None None None 2.89 3.485 2.26 8.53 4.325 1.58 3.04 1.55 2.43 2.375 6.92 6.49 4.055 2.67 2.19 2.225 553.2456015_MZ C33H62O6_circa Un 1.0 None None None None Provisional assignment. TG(10:0/10:0/10:0) or tricapric glyceride is a tridecanoic acid triglyceride or medium chain triglyceride. Triglycerides (TGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid tri-esters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(10:0/10:0/10:0), in particular, consists of one chain of decanoic acid at the C-1 position, one chain of decanoic acid at the C-2 position and one chain of decanoic acid acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org). TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols. 1; 2; 3-Propanetriyl-Decanoate; 1; 2; 3-Propanetriyl-Decanoic acid; 2; 3-Bis(decanoyloxy)propyl decanoate; 2; 3-Bis(decanoyloxy)propyl decanoate (ACD/Name 4.0); 2; 3-Bis(decanoyloxy)propyl decanoic acid; Capric acid triglyceride; Glycerol tricaprate; Glycerol tricaprin; Glycerol tridecanoate; Glycerol tridecanoic acid; Glyceryl tridecanoate; Glyceryl tridecanoic acid; Tri-Decanoin; Tri-N-caprin; Tricapric glyceride; Tricaprin; Tridecanoin None None None 3.2 4.4 3.12 4.3 4.955 7.69 4.99 3.715 3.51 3.41 4.445 6.85 4.02 4.155 4.105 4.64 4.04 553.2803069_MZ C33H62O6 Un 1.0 None None None None Putative assignment. TG(10:0/10:0/10:0) or tricapric glyceride is a tridecanoic acid triglyceride or medium chain triglyceride. Triglycerides (TGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid tri-esters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(10:0/10:0/10:0), in particular, consists of one chain of decanoic acid at the C-1 position, one chain of decanoic acid at the C-2 position and one chain of decanoic acid acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org). TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols. 1; 2; 3-Propanetriyl-Decanoate; 1; 2; 3-Propanetriyl-Decanoic acid; 2; 3-Bis(decanoyloxy)propyl decanoate; 2; 3-Bis(decanoyloxy)propyl decanoate (ACD/Name 4.0); 2; 3-Bis(decanoyloxy)propyl decanoic acid; Capric acid triglyceride; Glycerol tricaprate; Glycerol tricaprin; Glycerol tridecanoate; Glycerol tridecanoic acid; Glyceryl tridecanoate; Glyceryl tridecanoic acid; Tri-Decanoin; Tri-N-caprin; Tricapric glyceride; Tricaprin; Tridecanoin None None None 7.32 9.37 7.855 8.82 8.21 8.18 8.515 8.245 7.515 7.715 8.305 8.57 7.765 7.405 8.03 9.245 9.01 8.55 553.2837186_MZ C33H62O6 Un 1.0 None None None None Putative assignment. TG(10:0/10:0/10:0) or tricapric glyceride is a tridecanoic acid triglyceride or medium chain triglyceride. Triglycerides (TGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid tri-esters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(10:0/10:0/10:0), in particular, consists of one chain of decanoic acid at the C-1 position, one chain of decanoic acid at the C-2 position and one chain of decanoic acid acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org). TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols. 1; 2; 3-Propanetriyl-Decanoate; 1; 2; 3-Propanetriyl-Decanoic acid; 2; 3-Bis(decanoyloxy)propyl decanoate; 2; 3-Bis(decanoyloxy)propyl decanoate (ACD/Name 4.0); 2; 3-Bis(decanoyloxy)propyl decanoic acid; Capric acid triglyceride; Glycerol tricaprate; Glycerol tricaprin; Glycerol tridecanoate; Glycerol tridecanoic acid; Glyceryl tridecanoate; Glyceryl tridecanoic acid; Tri-Decanoin; Tri-N-caprin; Tricapric glyceride; Tricaprin; Tridecanoin None None None 10.09 11.835 10.32 10.85 10.58 9.58 11.185 10.98 10.185 10.175 10.95 11.18 10.32 10.205 9.51 11.42 10.61 10.485 553.2838495_MZ C33H62O6 Un 1.0 None None None None Putative assignment. TG(10:0/10:0/10:0) or tricapric glyceride is a tridecanoic acid triglyceride or medium chain triglyceride. Triglycerides (TGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid tri-esters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(10:0/10:0/10:0), in particular, consists of one chain of decanoic acid at the C-1 position, one chain of decanoic acid at the C-2 position and one chain of decanoic acid acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org). TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols. 1; 2; 3-Propanetriyl-Decanoate; 1; 2; 3-Propanetriyl-Decanoic acid; 2; 3-Bis(decanoyloxy)propyl decanoate; 2; 3-Bis(decanoyloxy)propyl decanoate (ACD/Name 4.0); 2; 3-Bis(decanoyloxy)propyl decanoic acid; Capric acid triglyceride; Glycerol tricaprate; Glycerol tricaprin; Glycerol tridecanoate; Glycerol tridecanoic acid; Glyceryl tridecanoate; Glyceryl tridecanoic acid; Tri-Decanoin; Tri-N-caprin; Tricapric glyceride; Tricaprin; Tridecanoin None None None 9.335 11.255 7.875 10.05 9.44 9.14 9.54 10.07 9.615 9.42 10.29 10.375 9.135 9.465 9.43 10.79 10.4 10.055 553.2875035_MZ C33H62O6 Un 1.0 None None None None Putative assignment. TG(10:0/10:0/10:0) or tricapric glyceride is a tridecanoic acid triglyceride or medium chain triglyceride. Triglycerides (TGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid tri-esters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(10:0/10:0/10:0), in particular, consists of one chain of decanoic acid at the C-1 position, one chain of decanoic acid at the C-2 position and one chain of decanoic acid acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org). TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols. 1; 2; 3-Propanetriyl-Decanoate; 1; 2; 3-Propanetriyl-Decanoic acid; 2; 3-Bis(decanoyloxy)propyl decanoate; 2; 3-Bis(decanoyloxy)propyl decanoate (ACD/Name 4.0); 2; 3-Bis(decanoyloxy)propyl decanoic acid; Capric acid triglyceride; Glycerol tricaprate; Glycerol tricaprin; Glycerol tridecanoate; Glycerol tridecanoic acid; Glyceryl tridecanoate; Glyceryl tridecanoic acid; Tri-Decanoin; Tri-N-caprin; Tricapric glyceride; Tricaprin; Tridecanoin None None None 11.39 11.95 10.74 11.52 11.77 11.5 11.69 11.42 12.135 11.525 11.535 12.015 11.98 11.75 10.835 13.11 12.03 11.3 553.2972921_MZ C33H62O6 Un 1.0 None None None None Putative assignment. TG(10:0/10:0/10:0) or tricapric glyceride is a tridecanoic acid triglyceride or medium chain triglyceride. Triglycerides (TGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid tri-esters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(10:0/10:0/10:0), in particular, consists of one chain of decanoic acid at the C-1 position, one chain of decanoic acid at the C-2 position and one chain of decanoic acid acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org). TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols. 1; 2; 3-Propanetriyl-Decanoate; 1; 2; 3-Propanetriyl-Decanoic acid; 2; 3-Bis(decanoyloxy)propyl decanoate; 2; 3-Bis(decanoyloxy)propyl decanoate (ACD/Name 4.0); 2; 3-Bis(decanoyloxy)propyl decanoic acid; Capric acid triglyceride; Glycerol tricaprate; Glycerol tricaprin; Glycerol tridecanoate; Glycerol tridecanoic acid; Glyceryl tridecanoate; Glyceryl tridecanoic acid; Tri-Decanoin; Tri-N-caprin; Tricapric glyceride; Tricaprin; Tridecanoin None None None 2.545 3.54 2.49 4.64 2.44 3.96 5.07 4.415 4.335 5.595 4.75 3.97 3.925 4.645 2.85 3.75 4.035 554.2657556_MZ C34H69NO4_circa Un 1.0 None None None None Provisional assignment. Cer(t18:0/16:0) belongs to the class of phytoceramides (N-Acyl-4-hydroxysphinganine), which are involved in sphingolipid metabolism. Phytoceramides are generated from dihydroceramides via the enzyme C4-hydroxylase [EC:1.14.-.-], and are then converted to phytosphingosine via the enzyme N-acylsphingosine amidohydrolase [EC:3.5.1.23]. Ceramide (t18:0/16:0) None None None 3.89 5.73 4.715 4.71 6.015 6.28 3.025 3.625 3.615 6.075 5.82 5.8 7.495 1.63 2.69 6.635 5.13 555.2268619_MZ C40H56_circa Un 1.0 None None None None Provisional assignment. B-Carotene or cis-y,y-Carotene or cis-b,b-Carotene or Lycopene or Alpha-Carotene (all-E)-1; 1'-(3; 7; 12; 16-Tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis; (all-E)-1; 1'-(3; 7; 12; 16-tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis[2; 6; 6-trimethyl-Cyclohexene; All-E-b-Carotene; All-epsilon-beta-Carotene; All-trans-b-Carotene; All-trans-beta-Carotene; b-Carotene; beta-Carotene; Betacarotene; BetaVit; Carotaben; Carotene Base 80S; Food Orange 5; KPMK; Lucaratin; Lucarotin; Lurotin; Provatene; Provatenol; Rovimix b-carotene; Serlabo; Solatene None None None 3.95 4.11 4.62 4.18 6.535 4.55 4.995 4.505 3.1 6.555 2.11 4.515 4.115 2.395 3.885 6.87 4.19 3.29 555.2927821_MZ C40H56 Un 1.0 None None None None Putative assignment. B-Carotene or cis-y,y-Carotene or cis-b,b-Carotene or Lycopene or Alpha-Carotene (all-E)-1; 1'-(3; 7; 12; 16-Tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis; (all-E)-1; 1'-(3; 7; 12; 16-tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis[2; 6; 6-trimethyl-Cyclohexene; All-E-b-Carotene; All-epsilon-beta-Carotene; All-trans-b-Carotene; All-trans-beta-Carotene; b-Carotene; beta-Carotene; Betacarotene; BetaVit; Carotaben; Carotene Base 80S; Food Orange 5; KPMK; Lucaratin; Lucarotin; Lurotin; Provatene; Provatenol; Rovimix b-carotene; Serlabo; Solatene None None None 5.34 8.195 3.915 7.42 6.845 4.35 6.495 6.965 6.395 6.4 7.365 6.985 6.645 6.91 5.365 7.15 7.75 7.2 555.2945307_MZ C40H56 Un 1.0 None None None None Putative assignment. B-Carotene or cis-y,y-Carotene or cis-b,b-Carotene or Lycopene or Alpha-Carotene (all-E)-1; 1'-(3; 7; 12; 16-Tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis; (all-E)-1; 1'-(3; 7; 12; 16-tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis[2; 6; 6-trimethyl-Cyclohexene; All-E-b-Carotene; All-epsilon-beta-Carotene; All-trans-b-Carotene; All-trans-beta-Carotene; b-Carotene; beta-Carotene; Betacarotene; BetaVit; Carotaben; Carotene Base 80S; Food Orange 5; KPMK; Lucaratin; Lucarotin; Lurotin; Provatene; Provatenol; Rovimix b-carotene; Serlabo; Solatene None None None 9.185 8.885 9.39 8.48 8.875 7.63 9.475 8.71 9.515 8.93 8.865 9.695 8.84 9.085 8.265 10.495 9.36 8.425 555.3171536_MZ C40H56 Un 1.0 None None None None Putative assignment. B-Carotene or cis-y,y-Carotene or cis-b,b-Carotene or Lycopene or Alpha-Carotene (all-E)-1; 1'-(3; 7; 12; 16-Tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis; (all-E)-1; 1'-(3; 7; 12; 16-tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis[2; 6; 6-trimethyl-Cyclohexene; All-E-b-Carotene; All-epsilon-beta-Carotene; All-trans-b-Carotene; All-trans-beta-Carotene; b-Carotene; beta-Carotene; Betacarotene; BetaVit; Carotaben; Carotene Base 80S; Food Orange 5; KPMK; Lucaratin; Lucarotin; Lurotin; Provatene; Provatenol; Rovimix b-carotene; Serlabo; Solatene None None None 5.665 7.17 3.505 7.29 8.3 7.44 5.625 6.925 6.64 6.5 6.975 7.18 6.3 7.485 6.425 8.045 6.54 6.55 556.1632037_MZ C40H56_circa Un 1.0 None None None None Provisional assignment. B-Carotene or cis-y,y-Carotene or cis-b,b-Carotene or Lycopene or Alpha-Carotene (all-E)-1; 1'-(3; 7; 12; 16-Tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis; (all-E)-1; 1'-(3; 7; 12; 16-tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis[2; 6; 6-trimethyl-Cyclohexene; All-E-b-Carotene; All-epsilon-beta-Carotene; All-trans-b-Carotene; All-trans-beta-Carotene; b-Carotene; beta-Carotene; Betacarotene; BetaVit; Carotaben; Carotene Base 80S; Food Orange 5; KPMK; Lucaratin; Lucarotin; Lurotin; Provatene; Provatenol; Rovimix b-carotene; Serlabo; Solatene None None None 2.87 8.58 3.42 3.1 1.99 1.03 0.97 4.61 3.005 4.66 0.2 3.29 3.0 1.3 556.2676640_MZ C40H56_circa Un 1.0 None None None None Provisional assignment. B-Carotene or cis-y,y-Carotene or cis-b,b-Carotene or Lycopene or Alpha-Carotene (all-E)-1; 1'-(3; 7; 12; 16-Tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis; (all-E)-1; 1'-(3; 7; 12; 16-tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis[2; 6; 6-trimethyl-Cyclohexene; All-E-b-Carotene; All-epsilon-beta-Carotene; All-trans-b-Carotene; All-trans-beta-Carotene; b-Carotene; beta-Carotene; Betacarotene; BetaVit; Carotaben; Carotene Base 80S; Food Orange 5; KPMK; Lucaratin; Lucarotin; Lurotin; Provatene; Provatenol; Rovimix b-carotene; Serlabo; Solatene None None None 9.075 9.525 8.225 8.78 9.11 7.21 10.43 9.55 10.49 9.785 9.87 8.76 9.08 10.195 9.185 9.28 9.51 9.24 556.3312888_MZ C40H56_circa Un 1.0 None None None None Provisional assignment. B-Carotene or cis-y,y-Carotene or cis-b,b-Carotene or Lycopene or Alpha-Carotene (all-E)-1; 1'-(3; 7; 12; 16-Tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis; (all-E)-1; 1'-(3; 7; 12; 16-tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis[2; 6; 6-trimethyl-Cyclohexene; All-E-b-Carotene; All-epsilon-beta-Carotene; All-trans-b-Carotene; All-trans-beta-Carotene; b-Carotene; beta-Carotene; Betacarotene; BetaVit; Carotaben; Carotene Base 80S; Food Orange 5; KPMK; Lucaratin; Lucarotin; Lurotin; Provatene; Provatenol; Rovimix b-carotene; Serlabo; Solatene None None None 3.855 3.35 4.945 3.19 3.625 7.52 6.38 5.985 5.125 7.045 5.54 4.2 3.92 3.22 3.785 3.98 5.13 556.3317545_MZ C40H56_circa Un 1.0 None None None None Provisional assignment. B-Carotene or cis-y,y-Carotene or cis-b,b-Carotene or Lycopene or Alpha-Carotene (all-E)-1; 1'-(3; 7; 12; 16-Tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis; (all-E)-1; 1'-(3; 7; 12; 16-tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis[2; 6; 6-trimethyl-Cyclohexene; All-E-b-Carotene; All-epsilon-beta-Carotene; All-trans-b-Carotene; All-trans-beta-Carotene; b-Carotene; beta-Carotene; Betacarotene; BetaVit; Carotaben; Carotene Base 80S; Food Orange 5; KPMK; Lucaratin; Lucarotin; Lurotin; Provatene; Provatenol; Rovimix b-carotene; Serlabo; Solatene None None None 3.115 3.45 3.38 2.62 5.635 3.8 2.15 4.87 2.76 2.89 2.665 4.55 5.77 2.91 557.1657760_MZ C34H69NO3_circa Un 1.0 None None None None Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides. 0 None None None 2.69 2.705 1.04 3.075 3.55 1.49 1.73 1.78 1.595 1.37 3.0 1.88 2.28 0.735 3.52 2.19 557.2320004_MZ C34H69NO3_circa Un 1.0 None None None None Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides. 0 None None None 7.025 6.815 6.76 6.76 7.005 7.1 6.2 6.725 6.815 6.055 6.315 7.31 6.45 6.915 6.05 7.605 6.96 6.245 558.1877639_MZ C34H69NO3_circa Un 1.0 None None None None Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides. 0 None None None 2.56 2.875 7.775 3.44 4.25 5.47 2.67 3.55 2.73 3.14 3.2 4.41 4.59 2.395 5.625 4.79 0.36 558.2406121_MZ C34H69NO3_circa Un 1.0 None None None None Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides. 0 None None None 3.99 3.04 0.69 7.15 2.97 2.52 5.235 3.89 4.065 2.465 2.475 559.2519315_MZ C35H60O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C35H60O5 1-Myristoyl-2-stearidonoyl-sn-glycerol; DAG(14:0/18:4); DAG(14:0/18:4n3); DAG(14:0/18:4w3); DAG(32:4); DG(14:0/18:4); DG(14:0/18:4n3); DG(14:0/18:4w3); DG(32:4); Diacylglycerol; Diacylglycerol(14:0/18:4); Diacylglycerol(14:0/18:4n3); Diacylglycerol(14:0/18:4w3); Diacylglycerol(32:4); Diglyceride None None None 4.7 4.03 4.22 2.31 4.6 4.145 4.575 4.53 4.575 4.175 2.77 4.5 2.0 3.77 5.21 5.03 559.2891054_MZ C35H60O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C35H60O5 1-Myristoyl-2-stearidonoyl-sn-glycerol; DAG(14:0/18:4); DAG(14:0/18:4n3); DAG(14:0/18:4w3); DAG(32:4); DG(14:0/18:4); DG(14:0/18:4n3); DG(14:0/18:4w3); DG(32:4); Diacylglycerol; Diacylglycerol(14:0/18:4); Diacylglycerol(14:0/18:4n3); Diacylglycerol(14:0/18:4w3); Diacylglycerol(32:4); Diglyceride None None None 9.625 9.915 9.42 9.59 9.73 8.21 10.135 9.515 10.715 9.935 9.9 9.745 9.275 10.325 9.34 10.44 10.12 9.54 559.2963030_MZ C35H60O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C35H60O5 1-Myristoyl-2-stearidonoyl-sn-glycerol; DAG(14:0/18:4); DAG(14:0/18:4n3); DAG(14:0/18:4w3); DAG(32:4); DG(14:0/18:4); DG(14:0/18:4n3); DG(14:0/18:4w3); DG(32:4); Diacylglycerol; Diacylglycerol(14:0/18:4); Diacylglycerol(14:0/18:4n3); Diacylglycerol(14:0/18:4w3); Diacylglycerol(32:4); Diglyceride None None None 7.21 7.205 5.59 7.56 6.925 8.015 7.525 8.21 7.84 7.955 6.86 6.89 8.07 7.46 6.625 6.87 7.4 560.2115996_MZ C33H64O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C33H64O5 1-Myristoyl-2-palmitoyl-sn-glycerol; DAG(14:0/16:0); DAG(30:0); DG(14:0/16:0); DG(30:0); Diacylglycerol; Diacylglycerol(14:0/16:0); Diacylglycerol(30:0); Diglyceride None None None 4.04 4.005 3.735 5.06 4.825 4.03 5.13 4.375 4.125 5.235 3.54 4.78 5.555 4.64 4.67 5.45 4.09 560.2148172_MZ C33H64O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C33H64O5 1-Myristoyl-2-palmitoyl-sn-glycerol; DAG(14:0/16:0); DAG(30:0); DG(14:0/16:0); DG(30:0); Diacylglycerol; Diacylglycerol(14:0/16:0); Diacylglycerol(30:0); Diglyceride None None None 2.84 6.44 3.265 2.03 1.175 1.55 5.11 4.615 3.31 2.44 2.44 3.2 3.38 561.2064610_MZ C33H54O7 Un 1.0 None None None None Putative assignment. Cholesterol glucuronide is a natural human metabolite of Cholesterol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. Cholest-5-en-3beta-yl beta-D-glucopyranosiduronic acid; Cholest-5-en-3beta-yl beta-delta-glucopyranosiduronic acid; Cholesterol glucopyranosiduronate; Cholesterol glucosiduronate; Cholesteryl beta-D-glucosiduronic acid; Cholesteryl beta-D-glucuronide; Cholesteryl beta-delta-glucosiduronic acid; Cholesteryl-glucopyranosiduronic acid; Cholesterylglucopyranosiduronic acid None None None 7.945 7.095 6.44 7.22 6.085 7.87 6.39 7.645 6.91 6.755 7.085 7.395 7.155 7.25 7.01 7.45 7.67 7.51 561.3013190_MZ C33H54O7 Un 1.0 None None None None Putative assignment. Cholesterol glucuronide is a natural human metabolite of Cholesterol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. Cholest-5-en-3beta-yl beta-D-glucopyranosiduronic acid; Cholest-5-en-3beta-yl beta-delta-glucopyranosiduronic acid; Cholesterol glucopyranosiduronate; Cholesterol glucosiduronate; Cholesteryl beta-D-glucosiduronic acid; Cholesteryl beta-D-glucuronide; Cholesteryl beta-delta-glucosiduronic acid; Cholesteryl-glucopyranosiduronic acid; Cholesterylglucopyranosiduronic acid None None None 3.835 3.55 2.96 3.14 3.58 3.35 4.25 5.445 4.68 5.565 3.06 4.285 5.545 4.565 3.21 5.78 4.875 561.3078605_MZ C33H54O7 Un 1.0 None None None None Putative assignment. Cholesterol glucuronide is a natural human metabolite of Cholesterol generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. Cholest-5-en-3beta-yl beta-D-glucopyranosiduronic acid; Cholest-5-en-3beta-yl beta-delta-glucopyranosiduronic acid; Cholesterol glucopyranosiduronate; Cholesterol glucosiduronate; Cholesteryl beta-D-glucosiduronic acid; Cholesteryl beta-D-glucuronide; Cholesteryl beta-delta-glucosiduronic acid; Cholesteryl-glucopyranosiduronic acid; Cholesterylglucopyranosiduronic acid None None None 9.22 9.94 8.525 9.78 9.835 7.6 10.37 9.735 10.48 10.205 10.36 8.94 9.585 10.645 9.9 9.45 10.11 9.985 562.1193737_MZ C36H69NO3_circa Un 1.0 None None None None Provisional assignment. Ceramide with formula C36H69NO3 0 None None None 3.02 3.78 2.84 2.53 4.245 4.15 3.65 5.36 2.97 4.765 2.6 3.59 4.03 5.225 4.85 5.05 562.2438914_MZ C36H69NO3_circa Un 1.0 None None None None Provisional assignment. Ceramide with formula C36H69NO3 0 None None None 3.89 2.79 5.575 4.415 5.805 6.25 3.94 4.71 563.1966800_MZ C29H24O12 Un 1.0 None None None None Putative assignment. Theaflavins are polyphenols that are formed from catechins in tea leaves during the enzymatic oxidation (called fermentation by the tea trade) of tea leaves (Wikipedia). Theaflavin; Theaflavine None None None 5.68 6.345 5.715 5.99 5.21 6.205 6.165 6.06 5.78 6.39 4.815 5.975 6.32 5.145 3.54 5.45 5.255 563.2222013_MZ C29H24O12 Un 1.0 None None None None Putative assignment. Theaflavins are polyphenols that are formed from catechins in tea leaves during the enzymatic oxidation (called fermentation by the tea trade) of tea leaves (Wikipedia). Theaflavin; Theaflavine None None None 3.54 0.97 7.52 2.82 2.5 0.66 2.88 563.2247537_MZ C29H24O12 Un 1.0 None None None None Putative assignment. Theaflavins are polyphenols that are formed from catechins in tea leaves during the enzymatic oxidation (called fermentation by the tea trade) of tea leaves (Wikipedia). Theaflavin; Theaflavine None None None 5.535 6.61 5.61 7.05 5.25 5.03 5.3 6.575 5.705 5.705 6.535 5.815 6.455 5.86 6.205 4.58 6.02 6.26 563.2664853_MZ C29H24O12 Un 1.0 None None None None Putative assignment. Theaflavins are polyphenols that are formed from catechins in tea leaves during the enzymatic oxidation (called fermentation by the tea trade) of tea leaves (Wikipedia). Theaflavin; Theaflavine None None None 7.595 9.725 8.095 11.87 10.185 7.63 8.205 7.7 9.085 10.63 7.61 7.905 11.015 6.975 6.505 8.01 9.01 6.435 563.3113241_MZ C35H64O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C35H64O5 1-Myristoyl-2-linoleoyl-sn-glycerol; DAG(14:0/18:2); DAG(14:0/18:2n6); DAG(14:0/18:2w6); DAG(32:2); DG(14:0/18:2); DG(14:0/18:2n6); DG(14:0/18:2w6); DG(32:2); Diacylglycerol; Diacylglycerol(14:0/18:2); Diacylglycerol(14:0/18:2n6); Diacylglycerol(14:0/18:2w6); Diacylglycerol(32:2); Diglyceride None None None 4.015 5.21 3.51 4.44 4.38 5.045 4.175 5.41 4.47 4.36 3.535 4.51 4.84 2.925 3.875 4.24 4.22 563.3180722_MZ C35H64O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C35H64O5 1-Myristoyl-2-linoleoyl-sn-glycerol; DAG(14:0/18:2); DAG(14:0/18:2n6); DAG(14:0/18:2w6); DAG(32:2); DG(14:0/18:2); DG(14:0/18:2n6); DG(14:0/18:2w6); DG(32:2); Diacylglycerol; Diacylglycerol(14:0/18:2); Diacylglycerol(14:0/18:2n6); Diacylglycerol(14:0/18:2w6); Diacylglycerol(32:2); Diglyceride None None None 7.605 7.725 6.37 7.31 7.94 6.4 8.26 7.81 8.395 7.97 7.915 8.04 7.4 8.495 7.52 8.52 8.28 7.495 563.3343559_MZ C35H64O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C35H64O5 1-Myristoyl-2-linoleoyl-sn-glycerol; DAG(14:0/18:2); DAG(14:0/18:2n6); DAG(14:0/18:2w6); DAG(32:2); DG(14:0/18:2); DG(14:0/18:2n6); DG(14:0/18:2w6); DG(32:2); Diacylglycerol; Diacylglycerol(14:0/18:2); Diacylglycerol(14:0/18:2n6); Diacylglycerol(14:0/18:2w6); Diacylglycerol(32:2); Diglyceride None None None 0.56 3.45 0.11 3.7 4.155 4.42 3.455 4.11 4.69 4.445 3.425 5.345 5.68 3.32 5.4 6.16 564.1408028_MZ C36H71NO3_circa Un 1.0 None None None None Provisional assignment. N-Stearoylsphingosine or Ceramide (d18:1/18:0) or Ceramide (d18:0/18:1(11Z)) or Ceramide (d18:0/18:1(9Z)) 0 None None None 3.78 3.82 3.68 5.195 2.825 2.535 4.89 4.27 5.22 2.705 6.05 3.775 4.58 2.53 5.81 3.34 564.1459325_MZ C36H71NO3_circa Un 1.0 None None None None Provisional assignment. N-Stearoylsphingosine or Ceramide (d18:1/18:0) or Ceramide (d18:0/18:1(11Z)) or Ceramide (d18:0/18:1(9Z)) 0 None None None 0.555 1.8 3.895 0.645 0.93 0.415 2.01 0.76 3.005 2.035 1.545 0.18 6.395 5.35 1.325 565.1593513_MZ C15H24N2O17P2 Un 1.0 None None None None Putative assignment. Uridine diphosphate glucose or Uridine diphosphategalactose (UDP)glucose; (UPD)-glucose; UDP Glucose; UDP-a-D-Glucose; UDP-alpha-D-Glucose; UDP-alpha-delta-Glucose; UDP-D-Glucose; UDP-delta-Glucose; UDP-Glc; UDP-Glucose; UDPG; UDPglucose; Uridine 5'-diphosphate glucose; Uridine 5'-diphospho-a-D-glucose; Uridine 5'-diphospho-alpha-D-glucose; Uridine 5'-diphospho-alpha-delta-glucose; Uridine 5'-diphosphoglucose; Uridine 5'-pyrophosphate a-D-glucopyranosyl ester; Uridine 5'-pyrophosphate a-delta-glucopyranosyl ester; Uridine diphosphate-glucose; Uridine diphospho-D-glucose; Uridine diphospho-delta-glucose; Uridine diphosphoglucose; Uridine pyrophosphate-glucose None None None 3.15 2.59 6.04 3.33 2.385 2.72 0.885 4.31 3.19 2.55 2.08 1.205 4.075 2.86 2.685 565.2817522_MZ C40H54O2 Un 1.0 None None None None Putative assignment. 3'-hydroxy-e,e-caroten-3-one or 3-Hydroxy-b,e-caroten-3'-one 0 None None None 9.92 11.295 12.29 13.54 11.58 8.39 11.9 11.64 11.585 11.985 11.08 10.7 11.71 11.19 9.09 10.3 11.83 9.45 565.2827057_MZ C40H54O2 Un 1.0 None None None None Putative assignment. 3'-hydroxy-e,e-caroten-3-one or 3-Hydroxy-b,e-caroten-3'-one 0 None None None 7.815 10.26 8.565 11.11 8.045 6.38 8.92 7.655 9.48 9.365 7.44 7.945 8.94 7.495 7.45 8.37 10.79 7.56 565.2885140_MZ C40H54O2 Un 1.0 None None None None Putative assignment. 3'-hydroxy-e,e-caroten-3-one or 3-Hydroxy-b,e-caroten-3'-one 0 None None None 3.38 4.445 4.97 5.14 4.625 3.95 4.31 5.005 4.345 2.29 4.21 4.885 3.085 4.64 6.31 4.315 566.2386090_MZ C40H54O2_circa Un 1.0 None None None None Provisional assignment. 3'-hydroxy-e,e-caroten-3-one or 3-Hydroxy-b,e-caroten-3'-one 0 None None None 1.43 2.52 2.15 1.23 2.08 2.73 2.42 567.2630786_MZ C34H40N4O4 Un 1.0 None None None None Protoporphyrinogen IX is an intermediate in heme biosynthesis. It is a porphyrinogen in which 2 pyrrole rings each have one methyl and one propionate side chain and the other two pyrrole rings each have one methyl and one vinyl side chain. 15 isomers are possible but only one, type IX, occurs naturally. Protoporphyrinogen is produced by oxidative decarboxylation of coproporphyrinogen. 5; 10; 15; 20; 22; 24-Hexahydro protoporphyrin IX deriv.; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoate; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoic acid; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoate; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoic acid; Protoporphyrinogen; Protoporphyrinogen IX; Protoporphyrinogen-IX None None None 5.74 4.38 7.1 1.4 5.77 5.76 2.25 2.48 567.2821836_MZ C34H40N4O4 Un 1.0 None None None None Protoporphyrinogen IX is an intermediate in heme biosynthesis. It is a porphyrinogen in which 2 pyrrole rings each have one methyl and one propionate side chain and the other two pyrrole rings each have one methyl and one vinyl side chain. 15 isomers are possible but only one, type IX, occurs naturally. Protoporphyrinogen is produced by oxidative decarboxylation of coproporphyrinogen. 5; 10; 15; 20; 22; 24-Hexahydro protoporphyrin IX deriv.; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoate; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoic acid; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoate; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoic acid; Protoporphyrinogen; Protoporphyrinogen IX; Protoporphyrinogen-IX None None None 5.06 7.12 5.4 7.6 6.81 7.8 6.52 7.545 7.685 7.365 6.21 7.305 7.605 7.43 4.98 7.59 6.24 567.2928302_MZ C34H40N4O4 Un 1.0 None None None None Protoporphyrinogen IX is an intermediate in heme biosynthesis. It is a porphyrinogen in which 2 pyrrole rings each have one methyl and one propionate side chain and the other two pyrrole rings each have one methyl and one vinyl side chain. 15 isomers are possible but only one, type IX, occurs naturally. Protoporphyrinogen is produced by oxidative decarboxylation of coproporphyrinogen. 5; 10; 15; 20; 22; 24-Hexahydro protoporphyrin IX deriv.; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoate; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoic acid; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoate; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoic acid; Protoporphyrinogen; Protoporphyrinogen IX; Protoporphyrinogen-IX None None None 10.6 12.345 12.615 13.79 11.61 8.44 12.71 11.895 12.0 13.12 11.92 11.505 11.72 11.505 10.18 11.425 12.43 10.89 567.3045377_MZ C34H40N4O4 Un 1.0 None None None None Protoporphyrinogen IX is an intermediate in heme biosynthesis. It is a porphyrinogen in which 2 pyrrole rings each have one methyl and one propionate side chain and the other two pyrrole rings each have one methyl and one vinyl side chain. 15 isomers are possible but only one, type IX, occurs naturally. Protoporphyrinogen is produced by oxidative decarboxylation of coproporphyrinogen. 5; 10; 15; 20; 22; 24-Hexahydro protoporphyrin IX deriv.; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoate; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoic acid; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoate; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoic acid; Protoporphyrinogen; Protoporphyrinogen IX; Protoporphyrinogen-IX None None None 9.615 10.39 8.845 10.05 10.23 7.91 11.075 10.065 11.34 10.675 10.63 9.72 10.45 10.9 9.89 10.51 10.94 10.115 567.5359414_MZ C34H40N4O4_circa Un 1.0 None None None None Provisional assignment. Protoporphyrinogen IX is an intermediate in heme biosynthesis. It is a porphyrinogen in which 2 pyrrole rings each have one methyl and one propionate side chain and the other two pyrrole rings each have one methyl and one vinyl side chain. 15 isomers are possible but only one, type IX, occurs naturally. Protoporphyrinogen is produced by oxidative decarboxylation of coproporphyrinogen. 5; 10; 15; 20; 22; 24-Hexahydro protoporphyrin IX deriv.; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoate; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoic acid; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoate; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoic acid; Protoporphyrinogen; Protoporphyrinogen IX; Protoporphyrinogen-IX None None None 3.02 3.51 4.11 4.5 3.09 2.315 2.48 2.78 3.69 3.58 3.97 3.08 568.2690827_MZ C30H52NO7P Un 1.0 None None None None Putative assignment. LysoPhosphatidylcholine with formula C30H52NO7P 1-Docosapentaenoyl-glycero-3-phosphocholine; 1-Osbondoyl-glycero-3-phosphocholine; LPC(22:5); LPC(22:5/0:0); LPC(22:5n6/0:0); LPC(22:5w6/0:0); LyPC(22:5); LyPC(22:5/0:0); LyPC(22:5n6/0:0); LyPC(22:5w6/0:0); LysoPC(22:5); LysoPC(22:5/0:0); LysoPC(22:5n6/0:0); LysoPC(22:5w6/0:0); Lysophosphatidylcholine(22:5); Lysophosphatidylcholine(22:5/0:0); Lysophosphatidylcholine(22:5n6/0:0); Lysophosphatidylcholine(22:5w6/0:0) None None None 6.965 2.415 0.21 2.51 0.88 2.93 1.33 1.645 1.4 3.22 1.71 1.92 2.58 2.52 568.3612593_MZ C30H52NO7P Un 1.0 None None None None LysoPhosphatidylcholine with formula C30H52NO7P 1-Docosapentaenoyl-glycero-3-phosphocholine; 1-Osbondoyl-glycero-3-phosphocholine; LPC(22:5); LPC(22:5/0:0); LPC(22:5n6/0:0); LPC(22:5w6/0:0); LyPC(22:5); LyPC(22:5/0:0); LyPC(22:5n6/0:0); LyPC(22:5w6/0:0); LysoPC(22:5); LysoPC(22:5/0:0); LysoPC(22:5n6/0:0); LysoPC(22:5w6/0:0); Lysophosphatidylcholine(22:5); Lysophosphatidylcholine(22:5/0:0); Lysophosphatidylcholine(22:5n6/0:0); Lysophosphatidylcholine(22:5w6/0:0) None None None 2.08 6.8 3.44 5.32 4.71 3.33 7.68 2.59 4.73 5.62 3.155 5.04 569.2341208_MZ C15H24N2O16P2_circa Un 1.0 None None None None Provisional assignment. UDP-L-rhamnose is synthesized from UDP-D-glucose. Galactose-Uridine-5'-Diphosphate; GDU; Glucose-Uridine-C1; 5'-Diphosphate; UDP Galactose; UDP-alpha-D-Galactose; UDP-D-Galactopyranose; UDP-D-Galactose; UDP-Gal; UDP-Galactopyranose; UDP-Galactose; Udpgal; UPG; Uridine 5'-diphosphate galactose; Uridine 5'-diphosphogalactose; Uridine diphosphate galactose; Uridine diphosphate-D-galactose; Uridine diphosphogalactose; Uridine pyrophosphogalactose; Uridine-5'-Diphosphate-Mannose; Uridine-5'-Monophosphate Glucopyranosyl-Monophosphateester; Uridinediphosphate galactose; Uridinediphosphogalactose None None None 2.425 5.78 1.04 4.565 3.52 1.71 1.55 3.14 1.28 569.3001770_MZ C15H24N2O16P2_circa Un 1.0 None None None None Provisional assignment. UDP-L-rhamnose is synthesized from UDP-D-glucose. Galactose-Uridine-5'-Diphosphate; GDU; Glucose-Uridine-C1; 5'-Diphosphate; UDP Galactose; UDP-alpha-D-Galactose; UDP-D-Galactopyranose; UDP-D-Galactose; UDP-Gal; UDP-Galactopyranose; UDP-Galactose; Udpgal; UPG; Uridine 5'-diphosphate galactose; Uridine 5'-diphosphogalactose; Uridine diphosphate galactose; Uridine diphosphate-D-galactose; Uridine diphosphogalactose; Uridine pyrophosphogalactose; Uridine-5'-Diphosphate-Mannose; Uridine-5'-Monophosphate Glucopyranosyl-Monophosphateester; Uridinediphosphate galactose; Uridinediphosphogalactose None None None 5.935 6.95 7.205 7.15 4.66 5.97 7.78 7.32 6.905 6.14 7.15 6.63 5.495 6.7 5.395 6.215 7.39 7.215 569.3107230_MZ C15H24N2O16P2_circa Un 1.0 None None None None Provisional assignment. UDP-L-rhamnose is synthesized from UDP-D-glucose. Galactose-Uridine-5'-Diphosphate; GDU; Glucose-Uridine-C1; 5'-Diphosphate; UDP Galactose; UDP-alpha-D-Galactose; UDP-D-Galactopyranose; UDP-D-Galactose; UDP-Gal; UDP-Galactopyranose; UDP-Galactose; Udpgal; UPG; Uridine 5'-diphosphate galactose; Uridine 5'-diphosphogalactose; Uridine diphosphate galactose; Uridine diphosphate-D-galactose; Uridine diphosphogalactose; Uridine pyrophosphogalactose; Uridine-5'-Diphosphate-Mannose; Uridine-5'-Monophosphate Glucopyranosyl-Monophosphateester; Uridinediphosphate galactose; Uridinediphosphogalactose None None None 6.815 6.33 5.725 6.33 8.185 7.35 6.145 6.315 5.96 6.91 6.52 6.24 6.42 5.79 6.3 7.12 5.69 5.745 571.2940156_MZ C26H38N9O6 Un 1.0 None None None None Kinetensin 4-7 is a fraction of Kinetensin with only Arg-His-Pro-Tyr peptide chains. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator. KT(4-7) None None None 3.735 4.785 5.95 4.91 5.115 6.155 4.395 6.43 5.325 5.09 4.25 4.85 6.13 5.99 7.1 5.07 5.365 571.3101525_MZ C26H38N9O6 Un 1.0 None None None None Kinetensin 4-7 is a fraction of Kinetensin with only Arg-His-Pro-Tyr peptide chains. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator. KT(4-7) None None None 2.91 1.24 0.26 1.055 1.69 0.86 1.66 2.67 0.76 0.0 2.11 571.3490133_MZ C26H38N9O6 Un 1.0 None None None None Putative assignment. Kinetensin 4-7 is a fraction of Kinetensin with only Arg-His-Pro-Tyr peptide chains. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator. KT(4-7) None None None 3.84 7.085 4.195 7.48 7.27 7.505 3.79 2.49 5.155 2.69 5.39 5.56 572.2099916_MZ C26H38N9O6_circa Un 1.0 None None None None Provisional assignment. Kinetensin 4-7 is a fraction of Kinetensin with only Arg-His-Pro-Tyr peptide chains. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator. KT(4-7) None None None 2.95 3.48 2.555 3.59 2.19 2.98 3.75 2.31 2.235 3.575 2.9 2.8 6.905 2.5 4.54 572.3261621_MZ C24H30N8O9_circa Un 1.0 None None None None Provisional assignment. Tetrahydrofolyl-[Glu](n) is involved in the folate biosynthesis pathway. Tetrahydrofolyl-[Glu](n) can be reversibly converted into Tetrahydrofolyl-[Glu](2) by folylpolyglutamate synthase [EC:6.3.2.17]. Tetrahydrofolyl-[Glu](n) can be irreversibly converted into tetrahydrofolate by gamma-glutamyl hydrolase [EC:3.4.19.9]. Tetrahydrofolyl-[Glu](2); Tetrahydrofolyl-[Glu](N+1); Tetrahydropteroyl-[gamma-Glu]N; Tetrahydropteroyl-[gamma-Glu]N+1; THF-L-glutamate; THF-L-glutamic acid; THF-polyglutamate None None None 2.41 1.27 3.465 3.55 2.63 6.65 1.91 0.755 1.33 2.58 572.3263143_MZ C24H30N8O9_circa Un 1.0 None None None None Provisional assignment. Tetrahydrofolyl-[Glu](n) is involved in the folate biosynthesis pathway. Tetrahydrofolyl-[Glu](n) can be reversibly converted into Tetrahydrofolyl-[Glu](2) by folylpolyglutamate synthase [EC:6.3.2.17]. Tetrahydrofolyl-[Glu](n) can be irreversibly converted into tetrahydrofolate by gamma-glutamyl hydrolase [EC:3.4.19.9]. Tetrahydrofolyl-[Glu](2); Tetrahydrofolyl-[Glu](N+1); Tetrahydropteroyl-[gamma-Glu]N; Tetrahydropteroyl-[gamma-Glu]N+1; THF-L-glutamate; THF-L-glutamic acid; THF-polyglutamate None None None 4.14 3.12 2.06 3.755 4.13 4.695 2.97 3.13 4.165 5.09 573.2647417_MZ C24H30N8O9 Un 1.0 None None None None Putative assignment. Tetrahydrofolyl-[Glu](n) is involved in the folate biosynthesis pathway. Tetrahydrofolyl-[Glu](n) can be reversibly converted into Tetrahydrofolyl-[Glu](2) by folylpolyglutamate synthase [EC:6.3.2.17]. Tetrahydrofolyl-[Glu](n) can be irreversibly converted into tetrahydrofolate by gamma-glutamyl hydrolase [EC:3.4.19.9]. Tetrahydrofolyl-[Glu](2); Tetrahydrofolyl-[Glu](N+1); Tetrahydropteroyl-[gamma-Glu]N; Tetrahydropteroyl-[gamma-Glu]N+1; THF-L-glutamate; THF-L-glutamic acid; THF-polyglutamate None None None 4.98 5.935 5.0 5.815 7.71 2.67 1.5 3.08 6.165 6.775 1.87 5.65 3.59 1.795 573.2855880_MZ C24H30N8O9 Un 1.0 None None None None Putative assignment. Tetrahydrofolyl-[Glu](n) is involved in the folate biosynthesis pathway. Tetrahydrofolyl-[Glu](n) can be reversibly converted into Tetrahydrofolyl-[Glu](2) by folylpolyglutamate synthase [EC:6.3.2.17]. Tetrahydrofolyl-[Glu](n) can be irreversibly converted into tetrahydrofolate by gamma-glutamyl hydrolase [EC:3.4.19.9]. Tetrahydrofolyl-[Glu](2); Tetrahydrofolyl-[Glu](N+1); Tetrahydropteroyl-[gamma-Glu]N; Tetrahydropteroyl-[gamma-Glu]N+1; THF-L-glutamate; THF-L-glutamic acid; THF-polyglutamate None None None 7.165 7.4 6.68 7.09 5.325 5.85 7.735 7.36 7.63 7.33 7.38 7.635 7.34 7.52 6.3 8.455 7.28 6.795 573.3272744_MZ C24H30N8O9 Un 1.0 None None None None Putative assignment. Tetrahydrofolyl-[Glu](n) is involved in the folate biosynthesis pathway. Tetrahydrofolyl-[Glu](n) can be reversibly converted into Tetrahydrofolyl-[Glu](2) by folylpolyglutamate synthase [EC:6.3.2.17]. Tetrahydrofolyl-[Glu](n) can be irreversibly converted into tetrahydrofolate by gamma-glutamyl hydrolase [EC:3.4.19.9]. Tetrahydrofolyl-[Glu](2); Tetrahydrofolyl-[Glu](N+1); Tetrahydropteroyl-[gamma-Glu]N; Tetrahydropteroyl-[gamma-Glu]N+1; THF-L-glutamate; THF-L-glutamic acid; THF-polyglutamate None None None 3.12 3.77 1.655 3.68 3.59 7.665 5.25 6.675 5.6 5.61 3.73 4.365 6.55 5.19 3.23 4.8 6.075 575.2283656_MZ C24H30N8O9_circa Un 1.0 None None None None Provisional assignment. Tetrahydrofolyl-[Glu](n) is involved in the folate biosynthesis pathway. Tetrahydrofolyl-[Glu](n) can be reversibly converted into Tetrahydrofolyl-[Glu](2) by folylpolyglutamate synthase [EC:6.3.2.17]. Tetrahydrofolyl-[Glu](n) can be irreversibly converted into tetrahydrofolate by gamma-glutamyl hydrolase [EC:3.4.19.9]. Tetrahydrofolyl-[Glu](2); Tetrahydrofolyl-[Glu](N+1); Tetrahydropteroyl-[gamma-Glu]N; Tetrahydropteroyl-[gamma-Glu]N+1; THF-L-glutamate; THF-L-glutamic acid; THF-polyglutamate None None None 1.96 1.7 0.04 2.45 2.51 1.4 575.3550161_MZ C24H30N8O9_circa Un 1.0 None None None None Provisional assignment. Tetrahydrofolyl-[Glu](n) is involved in the folate biosynthesis pathway. Tetrahydrofolyl-[Glu](n) can be reversibly converted into Tetrahydrofolyl-[Glu](2) by folylpolyglutamate synthase [EC:6.3.2.17]. Tetrahydrofolyl-[Glu](n) can be irreversibly converted into tetrahydrofolate by gamma-glutamyl hydrolase [EC:3.4.19.9]. Tetrahydrofolyl-[Glu](2); Tetrahydrofolyl-[Glu](N+1); Tetrahydropteroyl-[gamma-Glu]N; Tetrahydropteroyl-[gamma-Glu]N+1; THF-L-glutamate; THF-L-glutamic acid; THF-polyglutamate None None None 0.87 0.04 3.275 2.68 2.3 3.135 1.975 2.08 3.2 2.725 3.1 1.59 3.445 576.2893830_MZ C15H22N2O18P2_circa Un 1.0 None None None None Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 2.715 2.87 3.97 3.42 3.34 3.255 4.485 2.69 3.45 3.38 3.63 2.875 4.965 3.55 2.15 5.05 577.2062941_MZ C15H22N2O18P2_circa Un 1.0 None None None None Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 4.39 1.09 5.24 5.905 6.04 5.45 5.37 6.045 2.95 4.75 5.635 0.06 5.255 2.87 577.2077702_MZ C15H22N2O18P2_circa Un 1.0 None None None None Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 8.01 7.825 6.765 8.08 7.685 7.19 6.525 7.54 6.435 7.0 7.15 7.655 7.14 6.98 5.515 7.36 7.62 6.83 577.2347870_MZ C15H22N2O18P2_circa Un 1.0 None None None None Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 4.6 5.36 5.57 4.29 3.745 6.515 5.19 3.975 4.035 5.205 3.44 6.115 5.135 5.855 3.04 6.485 577.2389340_MZ C15H22N2O18P2_circa Un 1.0 None None None None Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 4.45 3.64 4.3 2.88 4.1 5.48 1.9 5.23 1.83 3.675 5.09 3.23 577.2941177_MZ C15H22N2O18P2_circa Un 1.0 None None None None Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 6.805 8.27 5.17 8.7 7.91 4.91 8.25 7.91 8.625 8.27 8.53 6.915 7.555 8.37 7.985 6.84 7.78 7.755 578.2687710_MZ C15H22N2O18P2_circa Un 1.0 None None None None Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 3.155 1.44 2.69 2.41 1.5 1.895 3.395 1.01 2.1 0.0 578.2776784_MZ C15H22N2O18P2_circa Un 1.0 None None None None Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 8.205 4.78 9.51 8.84 4.97 2.74 8.09 9.615 5.315 4.97 5.9 4.25 5.115 5.155 8.045 1.845 5.17 5.75 579.1677172_MZ C15H22N2O18P2 Un 1.0 None None None None Putative assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 2.93 3.54 1.585 1.7 3.275 2.68 2.875 5.455 4.335 4.04 3.945 4.335 3.205 3.035 2.325 4.56 4.055 579.2466686_MZ C15H22N2O18P2_circa Un 1.0 None None None None Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 3.8 2.0 4.17 6.6 5.11 4.88 579.2547950_MZ C15H22N2O18P2_circa Un 1.0 None None None None Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 6.74 6.485 6.695 6.58 6.345 6.32 6.365 6.42 5.555 5.19 6.365 6.535 5.565 5.955 7.11 6.725 6.5 6.225 579.2631756_MZ C15H22N2O18P2_circa Un 1.0 None None None None Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 6.9 3.445 7.89 6.475 4.35 3.725 3.71 6.4 7.765 4.585 8.165 2.59 5.885 6.07 2.32 579.2982676_MZ C15H22N2O18P2_circa Un 1.0 None None None None Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 10.1 10.03 9.33 10.0 9.855 8.38 11.105 10.395 11.33 10.635 10.565 10.225 10.145 10.94 9.78 11.09 10.73 10.19 580.3284844_MZ C30H60NO6P Un 1.0 None None None None Putative assignment. CerP(d18:1/12:0) or N-(dodecanoyl)-sphing-4-enine-1-phosphate is a ceramide 1-phosphate belonging to the sphingolipid class of molecules. Ceramides are amides of fatty acids with long-chain di- or trihydroxy bases, the commonest in animals being sphingosine and in plants phytosphingosine. The acyl group of ceramides is generally a long-chain saturated or monounsaturated fatty acid. The most frequent fatty acids found in animal ceramides are 18:0, 24:0 and 24:1(n-9). Ceramide 1-phosphates are produced by phosphorylation of ceramide by a specific ceramide kinase. Ceramide-1-phosphate was shown to be a specific and potent inducer of arachidonic acid and prostanoid synthesis in cells through the translocation and activation of the cytoplasmic phospholipase A2. N-(Dodecanoyl)-sphing-4-enine-1-phosphate; N-Lauroyl-ceramide-1-phosphate None None None 7.755 5.29 8.195 6.21 3.65 8.61 8.38 6.94 6.79 6.985 5.615 1.92 6.795 8.13 5.55 8.19 581.1668855_MZ C36H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5 1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride None None None 3.2 5.99 2.83 5.89 5.1 4.835 4.35 4.295 4.055 6.34 2.595 5.085 4.47 5.34 4.67 5.34 581.2654846_MZ C36H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5 1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride None None None 2.88 2.8 5.01 3.1 5.89 1.99 8.115 2.7 1.58 581.2783021_MZ C36H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5 1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride None None None 7.4 10.065 8.725 10.21 8.26 8.365 7.165 9.315 9.605 8.395 7.6 9.195 8.775 6.29 8.03 10.31 6.825 581.2973884_MZ C36H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5 1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride None None None 6.31 7.47 6.165 7.37 7.66 3.87 8.145 7.33 8.65 7.99 7.695 5.375 7.175 8.36 7.205 7.07 7.87 7.45 581.2980660_MZ C36H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5 1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride None None None 5.905 6.635 5.99 6.36 6.535 4.87 7.35 7.115 7.985 7.61 7.36 6.51 6.705 7.945 6.61 6.095 7.65 6.92 581.7159510_MZ C36H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5 1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride None None None 5.08 6.6 7.09 3.82 3.66 6.095 6.2 5.565 6.39 6.915 5.09 5.755 6.41 7.51 6.655 582.2145927_MZ C36H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5 1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride None None None 3.72 3.5 6.23 3.32 2.15 5.275 5.04 4.85 3.7 6.07 5.36 4.96 4.115 6.61 5.915 583.2912914_MZ C36H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5 1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride None None None 4.31 6.36 3.91 7.0 4.11 6.015 3.355 5.51 7.37 5.045 3.97 5.96 5.835 3.63 3.41 6.38 3.305 583.2945816_MZ C36H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5 1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride None None None 3.67 5.195 3.73 5.385 6.105 4.205 5.72 4.845 4.715 4.59 4.07 5.37 3.245 4.24 5.49 5.21 585.4868971_MZ C35H66O5 Un 1.0 None None None None Diglyceride with formula C35H66O5 1-Myristoleoyl-2-stearoyl-sn-glycerol; DAG(14:1/18:0); DAG(14:1n5/18:0); DAG(14:1w5/18:0); DAG(32:1); DG(14:1/18:0); DG(14:1n5/18:0); DG(14:1w5/18:0); DG(32:1); Diacylglycerol; Diacylglycerol(14:1/18:0); Diacylglycerol(14:1n5/18:0); Diacylglycerol(14:1w5/18:0); Diacylglycerol(32:1); Diglyceride None None None 7.31 4.98 3.17 5.53 3.16 587.1606421_MZ C30H50NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of docosahexaenoic acid at the C-1 position. The docosahexaenoic acid moiety is derived from fish oils. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Docosahexaenoyl-glycero-3-phosphocholine; LPC(22:6); LPC(22:6/0:0); LPC(22:6n3/0:0); LPC(22:6w3/0:0); LyPC(22:6); LyPC(22:6/0:0); LyPC(22:6n3/0:0); LyPC(22:6w3/0:0); LysoPC(22:6); LysoPC(22:6/0:0); LysoPC(22:6n3/0:0); LysoPC(22:6w3/0:0); Lysophosphatidylcholine(22:6); Lysophosphatidylcholine(22:6/0:0); Lysophosphatidylcholine(22:6n3/0:0); Lysophosphatidylcholine(22:6w3/0:0) None None None 7.85 7.9 6.88 8.76 8.405 7.13 6.41 8.185 3.55 7.5 7.255 7.895 8.34 5.915 7.01 7.37 2.84 587.1665305_MZ C30H50NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of docosahexaenoic acid at the C-1 position. The docosahexaenoic acid moiety is derived from fish oils. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Docosahexaenoyl-glycero-3-phosphocholine; LPC(22:6); LPC(22:6/0:0); LPC(22:6n3/0:0); LPC(22:6w3/0:0); LyPC(22:6); LyPC(22:6/0:0); LyPC(22:6n3/0:0); LyPC(22:6w3/0:0); LysoPC(22:6); LysoPC(22:6/0:0); LysoPC(22:6n3/0:0); LysoPC(22:6w3/0:0); Lysophosphatidylcholine(22:6); Lysophosphatidylcholine(22:6/0:0); Lysophosphatidylcholine(22:6n3/0:0); Lysophosphatidylcholine(22:6w3/0:0) None None None 4.57 1.77 5.185 4.36 2.85 2.4 2.11 6.62 3.375 3.51 5.57 2.63 5.57 587.2671514_MZ C16H25N5O15P2_circa Un 1.0 None None None None Provisional assignment. GDP-L-fucose or GDP-D-Rhamnose or ADP-Mannose or ADP-glucose Adenosine 5'-(trihydrogen diphosphate) glucopyranosyl ester; Adenosine 5'-(trihydrogen diphosphate) P'-alpha-delta-glucopyranosyl ester; Adenosine 5'-(trihydrogen pyrophosphate) mono-D-glucosyl ester; Adenosine 5'-(trihydrogen pyrophosphate) mono-delta-glucosyl ester; Adenosine 5'-diphosphoglucose; Adenosine 5'-pyrophosphate a-delta-glucosyl ester; Adenosine 5'-pyrophosphate alpha-D-glucosyl ester; Adenosine 5'-pyrophosphate alpha-delta-glucosyl ester; Adenosine 5'-pyrophosphate glucosyl ester; Adenosine 5'-pyrophosphate mono-D-glucosyl ester; Adenosine 5'-pyrophosphate mono-delta-glucosyl ester; Adenosine diphosphate D-glucose; Adenosine diphosphate glucose; Adenosine diphosphoglucose; Adenosine pyrophosphate-glucose; Adenosine-5'-diphosphate-glucose; ADP-D-Glucose; ADP-Glucose None None None 6.435 6.59 7.21 587.2803060_MZ C16H25N5O15P2_circa Un 1.0 None None None None Provisional assignment. GDP-L-fucose or GDP-D-Rhamnose or ADP-Mannose or ADP-glucose Adenosine 5'-(trihydrogen diphosphate) glucopyranosyl ester; Adenosine 5'-(trihydrogen diphosphate) P'-alpha-delta-glucopyranosyl ester; Adenosine 5'-(trihydrogen pyrophosphate) mono-D-glucosyl ester; Adenosine 5'-(trihydrogen pyrophosphate) mono-delta-glucosyl ester; Adenosine 5'-diphosphoglucose; Adenosine 5'-pyrophosphate a-delta-glucosyl ester; Adenosine 5'-pyrophosphate alpha-D-glucosyl ester; Adenosine 5'-pyrophosphate alpha-delta-glucosyl ester; Adenosine 5'-pyrophosphate glucosyl ester; Adenosine 5'-pyrophosphate mono-D-glucosyl ester; Adenosine 5'-pyrophosphate mono-delta-glucosyl ester; Adenosine diphosphate D-glucose; Adenosine diphosphate glucose; Adenosine diphosphoglucose; Adenosine pyrophosphate-glucose; Adenosine-5'-diphosphate-glucose; ADP-D-Glucose; ADP-Glucose None None None 4.495 5.11 4.655 5.39 5.17 6.59 4.985 6.335 6.045 5.685 5.13 5.835 6.545 4.755 6.56 6.28 5.38 587.2882814_MZ C16H25N5O15P2_circa Un 1.0 None None None None Provisional assignment. GDP-L-fucose or GDP-D-Rhamnose or ADP-Mannose or ADP-glucose Adenosine 5'-(trihydrogen diphosphate) glucopyranosyl ester; Adenosine 5'-(trihydrogen diphosphate) P'-alpha-delta-glucopyranosyl ester; Adenosine 5'-(trihydrogen pyrophosphate) mono-D-glucosyl ester; Adenosine 5'-(trihydrogen pyrophosphate) mono-delta-glucosyl ester; Adenosine 5'-diphosphoglucose; Adenosine 5'-pyrophosphate a-delta-glucosyl ester; Adenosine 5'-pyrophosphate alpha-D-glucosyl ester; Adenosine 5'-pyrophosphate alpha-delta-glucosyl ester; Adenosine 5'-pyrophosphate glucosyl ester; Adenosine 5'-pyrophosphate mono-D-glucosyl ester; Adenosine 5'-pyrophosphate mono-delta-glucosyl ester; Adenosine diphosphate D-glucose; Adenosine diphosphate glucose; Adenosine diphosphoglucose; Adenosine pyrophosphate-glucose; Adenosine-5'-diphosphate-glucose; ADP-D-Glucose; ADP-Glucose None None None 4.74 5.39 2.62 4.57 5.325 3.705 2.825 4.315 3.67 6.67 4.945 5.78 5.52 5.905 6.69 3.97 588.2338026_MZ C18H29N3O15P2 Un 1.0 None None None None Putative assignment. dTDP-4-acetamido-4,6-dideoxy-D-galactose reacts with undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate to produce undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate and dTDP. The reaction is catalyzed by certain members of the fucosyltransferase family of enzymes. TDP-4-Acetamido-4; 6-dideoxy-D-galactose; TDP-Fuc-4-Nac None None None 2.79 3.06 3.41 3.9 1.36 2.45 4.45 4.3 5.94 2.32 3.365 7.56 2.86 3.365 589.2970054_MZ C18H29N3O15P2_circa Un 1.0 None None None None Provisional assignment. dTDP-4-acetamido-4,6-dideoxy-D-galactose reacts with undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate to produce undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate and dTDP. The reaction is catalyzed by certain members of the fucosyltransferase family of enzymes. TDP-4-Acetamido-4; 6-dideoxy-D-galactose; TDP-Fuc-4-Nac None None None 7.56 8.425 8.08 8.25 7.87 8.12 8.11 7.825 8.345 8.335 8.035 8.235 8.41 8.68 7.975 9.41 8.6 7.295 589.2996854_MZ C18H29N3O15P2_circa Un 1.0 None None None None Provisional assignment. dTDP-4-acetamido-4,6-dideoxy-D-galactose reacts with undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate to produce undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate and dTDP. The reaction is catalyzed by certain members of the fucosyltransferase family of enzymes. TDP-4-Acetamido-4; 6-dideoxy-D-galactose; TDP-Fuc-4-Nac None None None 10.26 11.175 8.6 10.83 10.995 9.6 10.24 9.985 10.345 10.605 10.165 11.03 11.115 10.98 9.435 11.05 11.28 9.7 589.3035750_MZ C18H29N3O15P2_circa Un 1.0 None None None None Provisional assignment. dTDP-4-acetamido-4,6-dideoxy-D-galactose reacts with undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate to produce undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate and dTDP. The reaction is catalyzed by certain members of the fucosyltransferase family of enzymes. TDP-4-Acetamido-4; 6-dideoxy-D-galactose; TDP-Fuc-4-Nac None None None 10.09 10.69 7.575 9.91 10.12 9.83 7.455 8.55 8.495 9.005 8.655 10.035 8.905 9.93 9.375 6.995 11.05 8.755 589.3047332_MZ C18H29N3O15P2_circa Un 1.0 None None None None Provisional assignment. dTDP-4-acetamido-4,6-dideoxy-D-galactose reacts with undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate to produce undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate and dTDP. The reaction is catalyzed by certain members of the fucosyltransferase family of enzymes. TDP-4-Acetamido-4; 6-dideoxy-D-galactose; TDP-Fuc-4-Nac None None None 5.26 4.3 5.675 2.61 2.69 1.18 2.75 3.31 3.895 2.98 6.39 3.72 590.1654640_MZ C37H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C37H68O5 1-Myristoyl-2-eicosadienoyl-sn-glycerol; DAG(14:0/20:2); DAG(14:0/20:2n6); DAG(14:0/20:2w6); DAG(34:2); DG(14:0/20:2); DG(14:0/20:2n6); DG(14:0/20:2w6); DG(34:2); Diacylglycerol; Diacylglycerol(14:0/20:2); Diacylglycerol(14:0/20:2n6); Diacylglycerol(14:0/20:2w6); Diacylglycerol(34:2); Diglyceride None None None 3.455 1.185 1.21 5.195 0.26 0.62 1.435 1.575 2.635 2.28 4.22 2.32 1.93 1.035 7.68 6.47 1.405 590.2416093_MZ C37H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C37H68O5 1-Myristoyl-2-eicosadienoyl-sn-glycerol; DAG(14:0/20:2); DAG(14:0/20:2n6); DAG(14:0/20:2w6); DAG(34:2); DG(14:0/20:2); DG(14:0/20:2n6); DG(14:0/20:2w6); DG(34:2); Diacylglycerol; Diacylglycerol(14:0/20:2); Diacylglycerol(14:0/20:2n6); Diacylglycerol(14:0/20:2w6); Diacylglycerol(34:2); Diglyceride None None None 2.23 3.25 1.76 4.93 2.88 3.51 2.46 591.2835228_MZ C37H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C37H68O5 1-Myristoyl-2-eicosadienoyl-sn-glycerol; DAG(14:0/20:2); DAG(14:0/20:2n6); DAG(14:0/20:2w6); DAG(34:2); DG(14:0/20:2); DG(14:0/20:2n6); DG(14:0/20:2w6); DG(34:2); Diacylglycerol; Diacylglycerol(14:0/20:2); Diacylglycerol(14:0/20:2n6); Diacylglycerol(14:0/20:2w6); Diacylglycerol(34:2); Diglyceride None None None 6.27 6.89 4.3 3.54 4.505 5.175 4.65 3.72 5.78 4.29 3.645 2.67 4.76 4.25 5.04 591.2840756_MZ C37H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C37H68O5 1-Myristoyl-2-eicosadienoyl-sn-glycerol; DAG(14:0/20:2); DAG(14:0/20:2n6); DAG(14:0/20:2w6); DAG(34:2); DG(14:0/20:2); DG(14:0/20:2n6); DG(14:0/20:2w6); DG(34:2); Diacylglycerol; Diacylglycerol(14:0/20:2); Diacylglycerol(14:0/20:2n6); Diacylglycerol(14:0/20:2w6); Diacylglycerol(34:2); Diglyceride None None None 1.54 3.36 3.56 2.99 2.64 2.83 6.765 2.69 3.44 2.565 1.94 3.45 5.03 591.3182322_MZ C37H68O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C37H68O5 1-Myristoyl-2-eicosadienoyl-sn-glycerol; DAG(14:0/20:2); DAG(14:0/20:2n6); DAG(14:0/20:2w6); DAG(34:2); DG(14:0/20:2); DG(14:0/20:2n6); DG(14:0/20:2w6); DG(34:2); Diacylglycerol; Diacylglycerol(14:0/20:2); Diacylglycerol(14:0/20:2n6); Diacylglycerol(14:0/20:2w6); Diacylglycerol(34:2); Diglyceride None None None 9.805 11.155 7.63 10.86 12.115 10.88 7.52 9.155 9.29 9.99 9.89 10.575 11.085 10.92 10.505 8.69 12.45 10.215 591.3186943_MZ C37H68O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C37H68O5 1-Myristoyl-2-eicosadienoyl-sn-glycerol; DAG(14:0/20:2); DAG(14:0/20:2n6); DAG(14:0/20:2w6); DAG(34:2); DG(14:0/20:2); DG(14:0/20:2n6); DG(14:0/20:2w6); DG(34:2); Diacylglycerol; Diacylglycerol(14:0/20:2); Diacylglycerol(14:0/20:2n6); Diacylglycerol(14:0/20:2w6); Diacylglycerol(34:2); Diglyceride None None None 6.48 4.045 5.56 2.15 2.12 7.29 2.59 5.365 3.47 591.3193145_MZ C37H68O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C37H68O5 1-Myristoyl-2-eicosadienoyl-sn-glycerol; DAG(14:0/20:2); DAG(14:0/20:2n6); DAG(14:0/20:2w6); DAG(34:2); DG(14:0/20:2); DG(14:0/20:2n6); DG(14:0/20:2w6); DG(34:2); Diacylglycerol; Diacylglycerol(14:0/20:2); Diacylglycerol(14:0/20:2n6); Diacylglycerol(14:0/20:2w6); Diacylglycerol(34:2); Diglyceride None None None 14.145 15.12 12.275 14.47 14.49 13.91 11.56 12.405 12.78 13.72 12.385 14.895 14.15 13.935 12.505 12.84 15.24 12.47 591.3193815_MZ C37H68O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C37H68O5 1-Myristoyl-2-eicosadienoyl-sn-glycerol; DAG(14:0/20:2); DAG(14:0/20:2n6); DAG(14:0/20:2w6); DAG(34:2); DG(14:0/20:2); DG(14:0/20:2n6); DG(14:0/20:2w6); DG(34:2); Diacylglycerol; Diacylglycerol(14:0/20:2); Diacylglycerol(14:0/20:2n6); Diacylglycerol(14:0/20:2w6); Diacylglycerol(34:2); Diglyceride None None None 5.79 4.9 7.17 3.59 0.64 4.44 8.62 2.97 9.64 1.28 593.2892117_MZ C36H62O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C36H62O5 1-Pentadecanoyl-2-stearidonoyl-sn-glycerol; DAG(15:0/18:4); DAG(15:0/18:4n3); DAG(15:0/18:4w3); DAG(33:4); DG(15:0/18:4); DG(15:0/18:4n3); DG(15:0/18:4w3); DG(33:4); Diacylglycerol; Diacylglycerol(15:0/18:4); Diacylglycerol(15:0/18:4n3); Diacylglycerol(15:0/18:4w3); Diacylglycerol(33:4); Diglyceride None None None 5.925 7.95 4.63 8.47 6.6 4.81 7.005 6.885 6.675 7.345 7.55 6.67 7.585 6.27 6.84 3.43 6.88 7.23 593.3317701_MZ C36H62O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C36H62O5 1-Pentadecanoyl-2-stearidonoyl-sn-glycerol; DAG(15:0/18:4); DAG(15:0/18:4n3); DAG(15:0/18:4w3); DAG(33:4); DG(15:0/18:4); DG(15:0/18:4n3); DG(15:0/18:4w3); DG(33:4); Diacylglycerol; Diacylglycerol(15:0/18:4); Diacylglycerol(15:0/18:4n3); Diacylglycerol(15:0/18:4w3); Diacylglycerol(33:4); Diglyceride None None None 3.51 2.87 2.3 6.38 8.24 5.92 2.225 0.955 3.9 1.525 8.58 3.44 4.055 0.07 10.14 2.39 5.05 593.3338896_MZ C36H62O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C36H62O5 1-Pentadecanoyl-2-stearidonoyl-sn-glycerol; DAG(15:0/18:4); DAG(15:0/18:4n3); DAG(15:0/18:4w3); DAG(33:4); DG(15:0/18:4); DG(15:0/18:4n3); DG(15:0/18:4w3); DG(33:4); Diacylglycerol; Diacylglycerol(15:0/18:4); Diacylglycerol(15:0/18:4n3); Diacylglycerol(15:0/18:4w3); Diacylglycerol(33:4); Diglyceride None None None 13.755 15.56 12.01 15.39 16.51 15.03 11.79 13.055 13.585 14.64 13.575 15.255 16.19 14.82 13.425 13.55 16.67 13.695 593.3342802_MZ C36H62O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C36H62O5 1-Pentadecanoyl-2-stearidonoyl-sn-glycerol; DAG(15:0/18:4); DAG(15:0/18:4n3); DAG(15:0/18:4w3); DAG(33:4); DG(15:0/18:4); DG(15:0/18:4n3); DG(15:0/18:4w3); DG(33:4); Diacylglycerol; Diacylglycerol(15:0/18:4); Diacylglycerol(15:0/18:4n3); Diacylglycerol(15:0/18:4w3); Diacylglycerol(33:4); Diglyceride None None None 4.34 5.97 6.57 4.355 1.015 3.195 7.835 1.65 2.38 8.82 3.91 594.3311929_MZ C26H45NO10S2 Un 1.0 None None None None Putative assignment. Taurocholic acid 3-sulfate is a sulfated bile acid. It is a sulfate salt of taurocholic acid and is also known as cholaic acid, cholyltaurine, or acidum cholatauricum. Under normal circumstances, bile acid sulfation is a minor pathway. However in the presence of cholestasis, the fraction of the bile acid pool which is sulfated increases. Sulfation of bile acids increases the aqueous solubility of the amphipathic compounds and results in more efficient renal clearance as well as in decreased reabsorption from the intestinal lumen. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3-Sulfocholyltaurine; Taurocholic acid 3-sulfate; Taurocholic acid 3-sulphate; Taurocholic acid 3a-sulfate; Taurocholic acid 3a-sulphate None None None 9.045 9.06 7.655 9.13 11.03 9.83 10.295 9.21 10.415 10.005 9.635 10.72 9.925 10.305 8.54 10.985 10.57 9.135 594.3960404_MZ C26H45NO10S2 Un 1.0 None None None None Putative assignment. Taurocholic acid 3-sulfate is a sulfated bile acid. It is a sulfate salt of taurocholic acid and is also known as cholaic acid, cholyltaurine, or acidum cholatauricum. Under normal circumstances, bile acid sulfation is a minor pathway. However in the presence of cholestasis, the fraction of the bile acid pool which is sulfated increases. Sulfation of bile acids increases the aqueous solubility of the amphipathic compounds and results in more efficient renal clearance as well as in decreased reabsorption from the intestinal lumen. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3-Sulfocholyltaurine; Taurocholic acid 3-sulfate; Taurocholic acid 3-sulphate; Taurocholic acid 3a-sulfate; Taurocholic acid 3a-sulphate None None None 4.9 3.4 4.89 4.6 5.595 6.96 4.34 2.77 3.11 2.24 5.39 3.045 3.22 4.095 1.73 4.47 4.015 595.1508490_MZ C29H36N6O6S Un 1.0 None None None None Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin. Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide None None None 4.55 2.5 1.33 0.55 0.36 5.325 0.07 4.69 2.19 4.18 595.1538652_MZ C29H36N6O6S Un 1.0 None None None None Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin. Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide None None None 3.13 6.315 4.58 3.25 3.95 5.735 3.37 5.395 2.45 595.1574543_MZ C29H36N6O6S Un 1.0 None None None None Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin. Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide None None None 6.275 6.53 5.585 7.39 6.975 5.85 5.215 7.05 2.41 6.265 5.84 6.55 6.805 5.03 5.79 6.33 595.1701118_MZ C29H36N6O6S Un 1.0 None None None None Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin. Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide None None None 2.0 2.93 0.82 1.585 0.61 1.57 1.72 0.28 1.875 3.07 1.04 1.1 2.98 2.89 1.69 595.2758232_MZ C29H36N6O6S Un 1.0 None None None None Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin. Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide None None None 2.08 1.75 2.7 3.13 4.835 4.095 4.63 3.59 3.49 4.635 3.06 4.81 2.46 595.2819899_MZ C29H36N6O6S Un 1.0 None None None None Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin. Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide None None None 3.03 2.61 6.69 1.88 2.25 0.76 1.92 5.4 2.9 1.62 6.235 595.3180572_MZ C29H36N6O6S Un 1.0 None None None None Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin. Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide None None None 3.385 3.73 2.07 2.22 4.95 2.59 4.955 3.51 4.915 5.125 3.785 4.09 3.69 4.94 4.09 5.025 4.71 4.64 595.3195231_MZ C29H36N6O6S Un 1.0 None None None None Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin. Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide None None None 4.68 5.18 3.485 4.97 5.975 3.36 5.735 4.925 6.25 5.065 5.425 4.185 4.78 5.595 4.915 4.95 5.45 4.82 595.3207104_MZ C29H36N6O6S Un 1.0 None None None None Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin. Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide None None None 3.41 5.48 3.585 4.34 6.255 2.7 6.235 4.81 5.905 5.825 6.015 3.805 5.765 6.055 4.265 4.245 6.73 5.155 595.3448386_MZ C29H36N6O6S Un 1.0 None None None None Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin. Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide None None None 4.64 8.13 5.965 9.18 3.09 6.765 8.18 4.41 4.945 5.965 5.34 2.14 2.425 4.1 2.05 5.57 595.3506247_MZ C29H36N6O6S Un 1.0 None None None None Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin. Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide None None None 3.915 4.905 4.84 2.13 2.705 0.17 4.625 1.84 3.18 7.02 0.89 3.44 596.3196070_MZ C15H25N5O15P2_circa Un 1.0 None None None None Provisional assignment. PhosphoribosylformiminoAICAR-phosphate or Phosphoribulosylformimino-AICAR-P Phosphoribosyl-formimino-aicar-p; Phosphoribosylformiminoaicar-p None None None 5.11 0.52 5.01 5.465 3.28 3.585 3.03 4.165 2.98 3.09 4.015 5.69 4.475 3.13 3.335 7.11 4.45 596.3241366_MZ C15H25N5O15P2_circa Un 1.0 None None None None Provisional assignment. PhosphoribosylformiminoAICAR-phosphate or Phosphoribulosylformimino-AICAR-P Phosphoribosyl-formimino-aicar-p; Phosphoribosylformiminoaicar-p None None None 6.05 4.49 4.645 2.28 4.345 5.28 5.65 4.555 3.69 4.155 2.06 4.69 5.86 3.17 3.98 5.73 597.1552586_MZ C36H66O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C36H66O5 1-Pentadecanoyl-2-linoleoyl-sn-glycerol; DAG(15:0/18:2); DAG(15:0/18:2n6); DAG(15:0/18:2w6); DAG(33:2); DG(15:0/18:2); DG(15:0/18:2n6); DG(15:0/18:2w6); DG(33:2); Diacylglycerol; Diacylglycerol(15:0/18:2); Diacylglycerol(15:0/18:2n6); Diacylglycerol(15:0/18:2w6); Diacylglycerol(33:2); Diglyceride None None None 5.8 5.625 5.065 5.99 5.455 3.57 4.91 6.14 5.68 5.27 6.105 6.19 3.625 6.46 2.97 597.2858870_MZ C36H66O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C36H66O5 1-Pentadecanoyl-2-linoleoyl-sn-glycerol; DAG(15:0/18:2); DAG(15:0/18:2n6); DAG(15:0/18:2w6); DAG(33:2); DG(15:0/18:2); DG(15:0/18:2n6); DG(15:0/18:2w6); DG(33:2); Diacylglycerol; Diacylglycerol(15:0/18:2); Diacylglycerol(15:0/18:2n6); Diacylglycerol(15:0/18:2w6); Diacylglycerol(33:2); Diglyceride None None None 8.39 8.735 7.05 8.3 8.29 6.61 9.09 8.57 9.145 8.75 8.695 8.96 8.735 8.815 7.865 9.7 8.62 8.375 599.2250002_MZ C40H56O4_circa Un 1.0 None None None None Provisional assignment. Neoxanthin or Violaxanthin 6; 7-Didehydro-5'; 6'-epoxy-5; 5'; 6; 6'-tetrahydro-b; b-carotene-3; 3'; 5-triol; All-trans-neoxanthin; Foliaxanthin; Trolliflor; Trollixanthin None None None 4.64 3.11 5.13 7.47 5.26 4.215 3.545 3.98 5.125 3.67 5.915 5.205 4.48 3.73 5.4 4.79 3.18 599.2873672_MZ C40H56O4 Un 1.0 None None None None Putative assignment. Neoxanthin or Violaxanthin 6; 7-Didehydro-5'; 6'-epoxy-5; 5'; 6; 6'-tetrahydro-b; b-carotene-3; 3'; 5-triol; All-trans-neoxanthin; Foliaxanthin; Trolliflor; Trollixanthin None None None 2.7 0.89 0.22 5.76 3.04 4.52 5.015 3.79 4.0 5.91 600.2173466_MZ C36H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C36H68O5 1-Pentadecanoyl-2-vaccenoyl-sn-glycerol; DAG(15:0/18:1); DAG(15:0/18:1n7); DAG(15:0/18:1w7); DAG(33:1); DG(15:0/18:1); DG(15:0/18:1n7); DG(15:0/18:1w7); DG(33:1); Diacylglycerol; Diacylglycerol(15:0/18:1); Diacylglycerol(15:0/18:1n7); Diacylglycerol(15:0/18:1w7); Diacylglycerol(33:1); Diglyceride None None None 1.975 8.3 1.56 1.45 2.28 2.96 1.76 2.71 3.88 2.105 2.57 4.05 3.43 601.1625690_MZ C38H66O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C38H66O5 1-Pentadecanoyl-2-arachidonoyl-sn-glycerol; DAG(15:0/20:4); DAG(15:0/20:4n6); DAG(15:0/20:4w6); DAG(35:4); DG(15:0/20:4); DG(15:0/20:4n6); DG(15:0/20:4w6); DG(35:4); Diacylglycerol; Diacylglycerol(15:0/20:4); Diacylglycerol(15:0/20:4n6); Diacylglycerol(15:0/20:4w6); Diacylglycerol(35:4); Diglyceride None None None 7.04 7.455 6.975 7.6 8.585 6.83 8.35 8.705 8.005 7.855 9.485 6.6 8.745 8.33 10.395 4.325 8.91 9.825 601.4476299_MZ C38H66O5 Un 1.0 None None None None Diglyceride with formula C38H66O5 1-Pentadecanoyl-2-arachidonoyl-sn-glycerol; DAG(15:0/20:4); DAG(15:0/20:4n6); DAG(15:0/20:4w6); DAG(35:4); DG(15:0/20:4); DG(15:0/20:4n6); DG(15:0/20:4w6); DG(35:4); Diacylglycerol; Diacylglycerol(15:0/20:4); Diacylglycerol(15:0/20:4n6); Diacylglycerol(15:0/20:4w6); Diacylglycerol(35:4); Diglyceride None None None 0.48 3.67 1.7 3.735 3.41 2.57 1.33 1.26 2.155 2.63 3.09 3.1 602.2295423_MZ C38H66O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C38H66O5 1-Pentadecanoyl-2-arachidonoyl-sn-glycerol; DAG(15:0/20:4); DAG(15:0/20:4n6); DAG(15:0/20:4w6); DAG(35:4); DG(15:0/20:4); DG(15:0/20:4n6); DG(15:0/20:4w6); DG(35:4); Diacylglycerol; Diacylglycerol(15:0/20:4); Diacylglycerol(15:0/20:4n6); Diacylglycerol(15:0/20:4w6); Diacylglycerol(35:4); Diglyceride None None None 3.455 3.22 6.85 3.9 5.61 4.23 2.83 3.71 4.27 2.73 4.64 2.73 603.2621602_MZ C16H25N5O16P2_circa Un 1.0 None None None None Provisional assignment. Guanosine diphosphate mannose or GDP-glucose GDP-alpha-D-Glucose; GDP-alpha-delta-Glucose; GDPG; Guanosine 5-pyrophosphate; Guanosine diphosphoglucose; P-alpha-D-Glucopyranosyl ester; P-alpha-delta-Glucopyranosyl ester None None None 7.62 5.215 7.395 7.08 6.815 8.545 7.205 6.04 5.87 5.01 8.17 7.385 3.225 7.44 2.65 603.2670430_MZ C16H25N5O16P2_circa Un 1.0 None None None None Provisional assignment. Guanosine diphosphate mannose or GDP-glucose GDP-alpha-D-Glucose; GDP-alpha-delta-Glucose; GDPG; Guanosine 5-pyrophosphate; Guanosine diphosphoglucose; P-alpha-D-Glucopyranosyl ester; P-alpha-delta-Glucopyranosyl ester None None None 4.35 3.84 2.995 4.75 4.56 7.815 4.295 3.625 4.59 4.8 3.41 5.38 5.015 4.695 4.73 5.225 603.2897413_MZ C16H25N5O16P2_circa Un 1.0 None None None None Provisional assignment. Guanosine diphosphate mannose or GDP-glucose GDP-alpha-D-Glucose; GDP-alpha-delta-Glucose; GDPG; Guanosine 5-pyrophosphate; Guanosine diphosphoglucose; P-alpha-D-Glucopyranosyl ester; P-alpha-delta-Glucopyranosyl ester None None None 3.615 5.465 3.97 5.71 5.22 4.07 6.7 4.58 5.785 6.35 6.36 5.59 5.55 6.355 5.33 3.61 5.83 5.515 603.2905775_MZ C16H25N5O16P2_circa Un 1.0 None None None None Provisional assignment. Guanosine diphosphate mannose or GDP-glucose GDP-alpha-D-Glucose; GDP-alpha-delta-Glucose; GDPG; Guanosine 5-pyrophosphate; Guanosine diphosphoglucose; P-alpha-D-Glucopyranosyl ester; P-alpha-delta-Glucopyranosyl ester None None None 6.17 7.59 5.45 7.4 6.71 2.75 8.02 6.465 7.565 7.545 7.625 6.475 6.49 8.14 6.94 7.065 7.14 7.025 604.3214687_MZ C16H25N5O16P2_circa Un 1.0 None None None None Provisional assignment. Guanosine diphosphate mannose or GDP-glucose GDP-alpha-D-Glucose; GDP-alpha-delta-Glucose; GDPG; Guanosine 5-pyrophosphate; Guanosine diphosphoglucose; P-alpha-D-Glucopyranosyl ester; P-alpha-delta-Glucopyranosyl ester None None None 3.545 6.305 5.25 3.775 6.555 3.43 4.325 7.115 2.58 2.165 2.845 3.615 0.72 4.025 605.2893319_MZ C33H34FeN4O4 Un 1.0 None None None None Putative assignment. Ferricytochrome or Ferrocytochrome 0 None None None 1.77 5.995 3.995 5.3 6.315 3.61 3.95 2.975 3.27 5.395 4.735 4.365 6.695 4.965 3.835 3.12 5.3 4.295 605.2933521_MZ C33H34FeN4O4 Un 1.0 None None None None Putative assignment. Ferricytochrome or Ferrocytochrome 0 None None None 7.395 8.405 4.875 8.25 7.615 6.18 7.95 7.88 8.215 8.22 8.145 8.46 8.04 8.525 7.74 8.11 8.73 7.535 605.2977596_MZ C33H34FeN4O4 Un 1.0 None None None None Putative assignment. Ferricytochrome or Ferrocytochrome 0 None None None 3.7 6.345 5.52 6.96 4.45 3.08 4.975 6.505 3.95 2.54 5.885 6.99 7.22 7.91 7.98 605.2978723_MZ C33H34FeN4O4 Un 1.0 None None None None Putative assignment. Ferricytochrome or Ferrocytochrome 0 None None None 5.78 4.6 5.19 2.64 4.93 4.515 3.92 5.09 4.525 5.32 7.04 4.52 605.2983948_MZ C33H34FeN4O4 Un 1.0 None None None None Putative assignment. Ferricytochrome or Ferrocytochrome 0 None None None 5.12 6.0 3.84 3.04 5.33 5.03 4.065 3.31 4.63 5.68 3.91 4.21 6.96 4.955 605.3009162_MZ C33H34FeN4O4 Un 1.0 None None None None Putative assignment. Ferricytochrome or Ferrocytochrome 0 None None None 6.65 7.135 4.895 7.33 6.62 4.99 7.54 7.105 7.68 7.54 7.17 7.775 7.215 7.645 6.885 8.195 7.67 6.665 605.3062571_MZ C33H34FeN4O4 Un 1.0 None None None None Putative assignment. Ferricytochrome or Ferrocytochrome 0 None None None 5.15 7.135 4.6 7.09 7.295 4.88 6.53 6.065 6.655 7.1 6.865 6.04 6.96 7.245 6.04 5.745 7.77 6.695 605.3364807_MZ C33H34FeN4O4 Un 1.0 None None None None Putative assignment. Ferricytochrome or Ferrocytochrome 0 None None None 2.77 2.12 4.465 3.79 3.49 5.72 4.275 3.33 8.045 2.7 2.135 0.435 4.055 4.105 1.3 3.54 606.2000544_MZ C17H27N3O17P2 Un 1.0 None None None None Putative assignment. Uridine diphosphate-N-acetylglucosamine or Uridine diphosphate-N-acetylgalactosamine or UDP-N-acetyl-D-mannosamine Uridine diphosphate N-acetylgalactosamine; Uridine-diphosphate-N-acetylgalactosamine; Uridine-diphosphate-N-acetylglucosamine None None None 5.35 5.645 4.4 5.63 4.145 4.62 5.285 5.14 5.275 6.165 4.98 5.805 5.235 5.95 2.18 4.11 5.845 607.2106265_MZ C37H64O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C37H64O5 1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride None None None 2.57 3.46 2.85 0.35 1.84 2.555 2.65 1.73 607.3066548_MZ C37H64O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C37H64O5 1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride None None None 7.45 8.74 5.575 8.05 9.205 7.37 8.155 7.52 8.405 8.91 8.125 8.755 8.895 9.185 7.675 8.995 9.37 8.2 607.3076532_MZ C37H64O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C37H64O5 1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride None None None 7.205 8.945 6.48 8.23 6.855 3.11 7.25 6.77 7.045 7.66 7.455 7.485 8.09 8.18 7.605 4.83 9.3 6.475 607.3088512_MZ C37H64O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C37H64O5 1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride None None None 3.4 3.185 4.01 5.7 3.92 3.54 4.25 4.76 2.71 2.865 5.355 5.085 6.16 4.26 5.495 6.62 4.65 607.3111656_MZ C37H64O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C37H64O5 1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride None None None 9.7 10.64 7.265 10.34 10.8 9.39 10.31 9.645 10.47 10.48 10.12 10.74 10.86 10.74 9.535 10.775 11.46 9.835 607.3118410_MZ C37H64O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C37H64O5 1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride None None None 7.975 9.58 5.295 8.98 10.03 6.79 8.81 7.83 9.39 9.645 8.8 8.81 9.61 9.955 7.585 9.52 10.26 8.85 607.3133729_MZ C37H64O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C37H64O5 1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride None None None 3.795 6.54 5.36 6.535 3.72 2.75 4.49 4.975 4.71 6.64 5.465 7.0 6.3 6.6 7.62 6.99 607.3139453_MZ C37H64O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C37H64O5 1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride None None None 4.155 6.64 5.55 6.255 3.61 2.9 3.015 4.36 5.19 4.665 5.89 5.815 7.03 4.325 6.55 7.35 5.84 607.3149421_MZ C37H64O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C37H64O5 1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride None None None 4.23 2.67 3.665 2.15 3.55 3.71 3.21 2.97 5.83 2.85 607.4214546_MZ C37H64O5 Un 1.0 None None None None Diglyceride with formula C37H64O5 1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride None None None 7.135 6.215 6.355 7.3 6.195 6.83 6.365 5.56 5.8 5.715 6.245 7.145 6.59 6.165 6.19 6.585 7.81 6.86 608.2037124_MZ C25H35N7O11 Un 1.0 None None None None QYNAD is an endogenous pentapeptide with the sequence Gln-Tyr-Asn-Ala-Asp (QYNAD in the international one letter code of amino acids), isolated from the cerebrospinal fluid (CSF) of patients with multiple sclerosis (MS) and Guillain-Barre syndrome (GBS). Immune mediated inflammatory neurological disorders like MS and GBS are characterized by demyelination and axonal damage. QYNAD can reversibly block voltage-gated sodium channels in a concentration-dependent manner. The blocking mechanism is a shift of the steady state inactivation curve of the sodium channels to more negative potentials, as with many local anaesthetics. QYNAD was found to reach concentrations in the CSF of MS or GBS that could subsantially block neuronal sodium channels. (PMID: 11750990). L-Glutaminyl-L-tyrosyl-L-asparaginyl-L-alanyl-L-Aspartic acid None None None 7.41 1.13 1.725 3.16 4.54 4.12 0.59 608.2810402_MZ C25H35N7O11 Un 1.0 None None None None QYNAD is an endogenous pentapeptide with the sequence Gln-Tyr-Asn-Ala-Asp (QYNAD in the international one letter code of amino acids), isolated from the cerebrospinal fluid (CSF) of patients with multiple sclerosis (MS) and Guillain-Barre syndrome (GBS). Immune mediated inflammatory neurological disorders like MS and GBS are characterized by demyelination and axonal damage. QYNAD can reversibly block voltage-gated sodium channels in a concentration-dependent manner. The blocking mechanism is a shift of the steady state inactivation curve of the sodium channels to more negative potentials, as with many local anaesthetics. QYNAD was found to reach concentrations in the CSF of MS or GBS that could subsantially block neuronal sodium channels. (PMID: 11750990). L-Glutaminyl-L-tyrosyl-L-asparaginyl-L-alanyl-L-Aspartic acid None None None 4.525 3.31 5.32 5.01 2.51 4.5 2.68 3.76 5.62 3.96 5.855 5.95 4.08 609.0208439_MZ C28H34O15 Un 1.0 None None None None Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857). (2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside None None None 10.75 9.38 10.075 9.44 9.41 10.36 9.785 10.595 8.975 9.255 10.075 10.1 9.095 9.54 10.92 10.87 9.31 10.01 609.2142606_MZ C28H34O15 Un 1.0 None None None None Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857). (2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside None None None 5.94 3.89 6.78 3.835 2.35 3.15 2.95 4.31 5.445 3.05 3.81 3.115 4.1 5.85 609.2420208_MZ C28H34O15 Un 1.0 None None None None Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857). (2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside None None None 3.57 3.83 3.745 2.94 4.525 3.71 3.33 3.28 2.12 2.855 5.705 4.37 5.315 2.775 5.1 6.4575 3.2 3.51 609.3050029_MZ C28H34O15 Un 1.0 None None None None Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857). (2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside None None None 5.76 5.87 5.515 7.07 4.88 3.36 6.82 5.75 6.205 6.85 7.485 3.245 6.15 5.595 7.055 4.64 6.455 609.3227393_MZ C28H34O15 Un 1.0 None None None None Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857). (2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside None None None 2.39 6.215 3.595 4.98 6.845 5.475 4.53 5.105 6.285 6.25 4.595 7.25 6.195 5.48 3.4 7.46 5.33 609.3232003_MZ C28H34O15 Un 1.0 None None None None Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857). (2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside None None None 7.51 9.83 6.2 9.25 9.16 5.62 8.185 7.74 7.78 8.515 8.665 8.14 10.04 9.01 8.665 6.14 10.46 8.12 609.3234434_MZ C28H34O15 Un 1.0 None None None None Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857). (2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside None None None 9.565 10.41 7.81 10.11 10.555 9.2 10.35 9.39 10.32 10.17 9.875 10.38 10.295 10.75 9.21 10.46 10.75 9.565 609.3271328_MZ C28H34O15 Un 1.0 None None None None Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857). (2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside None None None 4.93 5.45 6.145 2.145 4.845 3.255 4.855 5.725 5.225 4.02 6.02 7.08 4.86 609.3272717_MZ C28H34O15 Un 1.0 None None None None Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857). (2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside None None None 8.205 9.37 4.88 8.84 9.47 8.27 7.785 7.55 8.565 8.535 7.885 9.245 9.355 9.4 7.465 8.965 9.68 8.155 609.3281258_MZ C28H34O15 Un 1.0 None None None None Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857). (2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside None None None 4.235 2.76 4.35 2.95 2.24 2.76 2.66 2.805 3.26 4.97 3.98 609.3293382_MZ C28H34O15 Un 1.0 None None None None Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857). (2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside None None None 5.365 4.87 6.395 5.12 2.07 2.57 4.515 3.825 5.255 5.525 5.09 3.9 6.35 6.89 4.665 609.7433800_MZ C37H66O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C37H66O5 1-Myristoyl-2-homo-g-linolenoyl-sn-glycerol; 1-Myristoyl-2-homo-gamma-linolenoyl-sn-glycerol; DAG(14:0/20:3); DAG(14:0/20:3n6); DAG(14:0/20:3w6); DAG(34:3); DG(14:0/20:3); DG(14:0/20:3n6); DG(14:0/20:3w6); DG(34:3); Diacylglycerol; Diacylglycerol(14:0/20:3); Diacylglycerol(14:0/20:3n6); Diacylglycerol(14:0/20:3w6); Diacylglycerol(34:3); Diglyceride None None None 5.52 3.42 2.09 5.72 610.2866378_MZ C37H66O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C37H66O5 1-Myristoyl-2-homo-g-linolenoyl-sn-glycerol; 1-Myristoyl-2-homo-gamma-linolenoyl-sn-glycerol; DAG(14:0/20:3); DAG(14:0/20:3n6); DAG(14:0/20:3w6); DAG(34:3); DG(14:0/20:3); DG(14:0/20:3n6); DG(14:0/20:3w6); DG(34:3); Diacylglycerol; Diacylglycerol(14:0/20:3); Diacylglycerol(14:0/20:3n6); Diacylglycerol(14:0/20:3w6); Diacylglycerol(34:3); Diglyceride None None None 2.84 2.48 7.67 1.555 4.23 4.455 3.6 3.7 7.545 7.92 3.28 6.725 2.805 7.21 6.0 3.6 4.125 610.3018363_MZ C37H66O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C37H66O5 1-Myristoyl-2-homo-g-linolenoyl-sn-glycerol; 1-Myristoyl-2-homo-gamma-linolenoyl-sn-glycerol; DAG(14:0/20:3); DAG(14:0/20:3n6); DAG(14:0/20:3w6); DAG(34:3); DG(14:0/20:3); DG(14:0/20:3n6); DG(14:0/20:3w6); DG(34:3); Diacylglycerol; Diacylglycerol(14:0/20:3); Diacylglycerol(14:0/20:3n6); Diacylglycerol(14:0/20:3w6); Diacylglycerol(34:3); Diglyceride None None None 4.635 4.915 0.41 4.11 5.635 5.1 4.395 2.76 4.585 4.83 4.39 5.125 5.33 5.02 3.505 4.995 5.32 3.99 611.3060566_MZ C20H32N6O12S2 Un 1.0 None None None None Putative assignment. Oxidized glutathione is a glutathione dimer formed by a disulfide bond between the cysteine sulfhydryl side chains during the course of being oxidized. glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate. (2S)-2-azaniumyl-4-{[(1R)-2-{[(2R)-2-[(4S)-4-azaniumyl-4-carboxylatobutanamido]-2-[(carboxylatomethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxylatomethyl)carbamoyl]ethyl]carbamoyl}butanoate; Glutathione disulfide; GSSG; L(-)-Glutathione(oxidized); Oxiglutatione None None None 6.08 6.55 6.62 3.45 4.47 5.88 4.26 3.115 2.9 3.935 1.48 2.965 3.26 4.4 611.3387170_MZ C20H32N6O12S2_circa Un 1.0 None None None None Provisional assignment. Oxidized glutathione is a glutathione dimer formed by a disulfide bond between the cysteine sulfhydryl side chains during the course of being oxidized. glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate. (2S)-2-azaniumyl-4-{[(1R)-2-{[(2R)-2-[(4S)-4-azaniumyl-4-carboxylatobutanamido]-2-[(carboxylatomethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxylatomethyl)carbamoyl]ethyl]carbamoyl}butanoate; Glutathione disulfide; GSSG; L(-)-Glutathione(oxidized); Oxiglutatione None None None 7.845 9.155 6.02 8.77 9.55 8.12 8.38 7.93 8.76 8.625 8.24 9.31 9.41 9.12 7.475 8.89 9.62 7.85 611.3412357_MZ C20H32N6O12S2_circa Un 1.0 None None None None Provisional assignment. Oxidized glutathione is a glutathione dimer formed by a disulfide bond between the cysteine sulfhydryl side chains during the course of being oxidized. glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate. (2S)-2-azaniumyl-4-{[(1R)-2-{[(2R)-2-[(4S)-4-azaniumyl-4-carboxylatobutanamido]-2-[(carboxylatomethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxylatomethyl)carbamoyl]ethyl]carbamoyl}butanoate; Glutathione disulfide; GSSG; L(-)-Glutathione(oxidized); Oxiglutatione None None None 7.625 8.67 4.7 9.04 9.695 8.79 8.65 8.175 8.72 8.74 8.43 9.515 9.47 9.21 7.725 9.44 9.96 8.155 611.4239896_MZ C20H32N6O12S2_circa Un 1.0 None None None None Provisional assignment. Oxidized glutathione is a glutathione dimer formed by a disulfide bond between the cysteine sulfhydryl side chains during the course of being oxidized. glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate. (2S)-2-azaniumyl-4-{[(1R)-2-{[(2R)-2-[(4S)-4-azaniumyl-4-carboxylatobutanamido]-2-[(carboxylatomethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxylatomethyl)carbamoyl]ethyl]carbamoyl}butanoate; Glutathione disulfide; GSSG; L(-)-Glutathione(oxidized); Oxiglutatione None None None 9.05 8.74 8.82 8.82 5.89 10.1 5.77 8.71 9.5 8.73 9.455 9.2 7.29 9.45 7.585 8.505 7.21 9.15 611.9248402_MZ C20H32N6O12S2_circa Un 1.0 None None None None Provisional assignment. Oxidized glutathione is a glutathione dimer formed by a disulfide bond between the cysteine sulfhydryl side chains during the course of being oxidized. glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate. (2S)-2-azaniumyl-4-{[(1R)-2-{[(2R)-2-[(4S)-4-azaniumyl-4-carboxylatobutanamido]-2-[(carboxylatomethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxylatomethyl)carbamoyl]ethyl]carbamoyl}butanoate; Glutathione disulfide; GSSG; L(-)-Glutathione(oxidized); Oxiglutatione None None None 7.425 6.525 7.9 7.64 1.42 9.18 3.96 6.595 8.455 7.685 8.185 7.81 5.595 8.19 4.77 7.39 5.02 7.185 612.2881118_MZ C20H32N6O12S2_circa Un 1.0 None None None None Provisional assignment. Oxidized glutathione is a glutathione dimer formed by a disulfide bond between the cysteine sulfhydryl side chains during the course of being oxidized. glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate. (2S)-2-azaniumyl-4-{[(1R)-2-{[(2R)-2-[(4S)-4-azaniumyl-4-carboxylatobutanamido]-2-[(carboxylatomethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxylatomethyl)carbamoyl]ethyl]carbamoyl}butanoate; Glutathione disulfide; GSSG; L(-)-Glutathione(oxidized); Oxiglutatione None None None 2.12 0.96 6.8 2.07 0.04 1.61 1.7 613.3230509_MZ C37H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C37H70O5 1-Palmitoyl-2-vaccenoyl-sn-glycerol; DAG(16:0/18:1); DAG(16:0/18:1n7); DAG(16:0/18:1w7); DAG(34:1); DG(16:0/18:1); DG(16:0/18:1n7); DG(16:0/18:1w7); DG(34:1); Diacylglycerol; Diacylglycerol(16:0/18:1); Diacylglycerol(16:0/18:1n7); Diacylglycerol(16:0/18:1w7); Diacylglycerol(34:1); Diglyceride None None None 0.01 5.93 5.92 8.47 1.985 2.615 5.545 2.83 2.43 2.83 5.11 3.855 2.65 4.71 4.81 4.715 613.3383726_MZ C37H70O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C37H70O5 1-Palmitoyl-2-vaccenoyl-sn-glycerol; DAG(16:0/18:1); DAG(16:0/18:1n7); DAG(16:0/18:1w7); DAG(34:1); DG(16:0/18:1); DG(16:0/18:1n7); DG(16:0/18:1w7); DG(34:1); Diacylglycerol; Diacylglycerol(16:0/18:1); Diacylglycerol(16:0/18:1n7); Diacylglycerol(16:0/18:1w7); Diacylglycerol(34:1); Diglyceride None None None 5.27 4.295 4.295 4.85 6.835 6.51 4.12 4.32 4.84 5.425 4.81 5.16 4.81 4.76 4.75 5.595 3.82 4.295 614.3119498_MZ C37H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C37H70O5 1-Palmitoyl-2-vaccenoyl-sn-glycerol; DAG(16:0/18:1); DAG(16:0/18:1n7); DAG(16:0/18:1w7); DAG(34:1); DG(16:0/18:1); DG(16:0/18:1n7); DG(16:0/18:1w7); DG(34:1); Diacylglycerol; Diacylglycerol(16:0/18:1); Diacylglycerol(16:0/18:1n7); Diacylglycerol(16:0/18:1w7); Diacylglycerol(34:1); Diglyceride None None None 5.8 5.89 5.19 6.25 6.02 6.92 5.935 5.97 6.585 6.065 6.325 6.21 6.42 4.39 6.165 6.18 4.965 615.2682832_MZ C37H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C37H70O5 1-Palmitoyl-2-vaccenoyl-sn-glycerol; DAG(16:0/18:1); DAG(16:0/18:1n7); DAG(16:0/18:1w7); DAG(34:1); DG(16:0/18:1); DG(16:0/18:1n7); DG(16:0/18:1w7); DG(34:1); Diacylglycerol; Diacylglycerol(16:0/18:1); Diacylglycerol(16:0/18:1n7); Diacylglycerol(16:0/18:1w7); Diacylglycerol(34:1); Diglyceride None None None 4.02 5.76 2.08 6.19 5.58 5.28 4.405 4.05 5.295 5.37 4.185 5.37 5.285 4.915 3.47 4.24 5.11 615.3166600_MZ C37H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C37H70O5 1-Palmitoyl-2-vaccenoyl-sn-glycerol; DAG(16:0/18:1); DAG(16:0/18:1n7); DAG(16:0/18:1w7); DAG(34:1); DG(16:0/18:1); DG(16:0/18:1n7); DG(16:0/18:1w7); DG(34:1); Diacylglycerol; Diacylglycerol(16:0/18:1); Diacylglycerol(16:0/18:1n7); Diacylglycerol(16:0/18:1w7); Diacylglycerol(34:1); Diglyceride None None None 2.99 2.99 2.67 2.76 5.42 616.2824279_MZ C40H77NO3_circa Un 1.0 None None None None Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides. 0 None None None 3.48 1.93 3.085 3.92 3.655 3.97 4.465 4.645 3.065 2.99 5.08 3.965 3.36 4.65 3.555 617.2257498_MZ C40H77NO3_circa Un 1.0 None None None None Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides. 0 None None None 2.22 3.82 4.96 3.58 3.53 2.89 2.02 1.835 5.335 5.31 2.83 3.75 5.24 3.59 617.7723427_MZ C40H77NO3_circa Un 1.0 None None None None Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides. 0 None None None 5.13 1.9 0.01 5.83 3.21 1.495 619.2602524_MZ C40H77NO3_circa Un 1.0 None None None None Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides. 0 None None None 5.75 5.59 5.565 4.04 3.15 4.02 4.4 5.3 6.41 3.655 6.055 2.79 619.2776235_MZ C40H77NO3_circa Un 1.0 None None None None Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides. 0 None None None 4.555 4.875 6.4 3.4 5.895 6.535 5.385 5.34 6.365 5.27 3.45 5.735 6.76 5.03 5.975 619.2785913_MZ C40H77NO3_circa Un 1.0 None None None None Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides. 0 None None None 7.485 8.5 8.66 7.44 5.06 7.855 8.665 7.58 7.625 9.17 7.08 6.4 6.665 9.235 4.1 7.89 8.8 619.2862771_MZ C40H77NO3_circa Un 1.0 None None None None Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides. 0 None None None 7.07 7.82 5.195 7.53 6.505 5.6 8.245 7.35 7.515 8.11 8.01 7.05 7.385 8.33 7.555 7.715 7.78 7.545 619.3922543_MZ C15H22N5O16P3_circa Un 1.0 None None None None Provisional assignment. ADP-ribose 1"-2" cyclic phosphate is a cyclic phosphate nucleotide that arises from tRNA processing. In eukaryotic cells, pre-tRNAs spliced by a pathway that produces a 3',5'-phosphodiester, 2'-phosphomonoester linkage contain a 2'-phosphate group adjacent to the tRNA anticodon. This 2'-phosphate is transferred to NAD to give adenosine diphosphate (ADP)-ribose 1", 2"-cyclic phosphate (Appr>p), which is subsequently metabolized to ADP-ribose 1'-phosphate (Appr-1'p). The latter reaction is catalyzed by a cyclic phosphodiesterase (CPDase). (PMID: 9148938). One molecule of ADP-ribose 1",2"-cyclic phosphate (Appr>p) is formed during each of the approximately 500 000 tRNA splicing events. Adenosine diphosphate ribose 1"-2" cyclic phosphate; ADP Ribose 1''; 2''-phosphate; ADP-Ribose 1 ; 2 -cyclic phosphate; ADP-Ribose 1' ; 2' -cyclic phosphate None None None 4.385 2.6 3.33 4.04 4.28 4.88 3.19 2.27 2.55 3.715 3.89 2.885 4.16 5.19 3.845 4.2 3.285 619.4218703_MZ C15H22N5O16P3_circa Un 1.0 None None None None Provisional assignment. ADP-ribose 1"-2" cyclic phosphate is a cyclic phosphate nucleotide that arises from tRNA processing. In eukaryotic cells, pre-tRNAs spliced by a pathway that produces a 3',5'-phosphodiester, 2'-phosphomonoester linkage contain a 2'-phosphate group adjacent to the tRNA anticodon. This 2'-phosphate is transferred to NAD to give adenosine diphosphate (ADP)-ribose 1", 2"-cyclic phosphate (Appr>p), which is subsequently metabolized to ADP-ribose 1'-phosphate (Appr-1'p). The latter reaction is catalyzed by a cyclic phosphodiesterase (CPDase). (PMID: 9148938). One molecule of ADP-ribose 1",2"-cyclic phosphate (Appr>p) is formed during each of the approximately 500 000 tRNA splicing events. Adenosine diphosphate ribose 1"-2" cyclic phosphate; ADP Ribose 1''; 2''-phosphate; ADP-Ribose 1 ; 2 -cyclic phosphate; ADP-Ribose 1' ; 2' -cyclic phosphate None None None 7.09 6.595 6.885 7.48 6.835 6.96 6.58 5.9 6.805 5.72 6.705 7.035 6.665 5.9 6.165 6.42 8.14 7.285 619.7875972_MZ C15H22N5O16P3_circa Un 1.0 None None None None Provisional assignment. ADP-ribose 1"-2" cyclic phosphate is a cyclic phosphate nucleotide that arises from tRNA processing. In eukaryotic cells, pre-tRNAs spliced by a pathway that produces a 3',5'-phosphodiester, 2'-phosphomonoester linkage contain a 2'-phosphate group adjacent to the tRNA anticodon. This 2'-phosphate is transferred to NAD to give adenosine diphosphate (ADP)-ribose 1", 2"-cyclic phosphate (Appr>p), which is subsequently metabolized to ADP-ribose 1'-phosphate (Appr-1'p). The latter reaction is catalyzed by a cyclic phosphodiesterase (CPDase). (PMID: 9148938). One molecule of ADP-ribose 1",2"-cyclic phosphate (Appr>p) is formed during each of the approximately 500 000 tRNA splicing events. Adenosine diphosphate ribose 1"-2" cyclic phosphate; ADP Ribose 1''; 2''-phosphate; ADP-Ribose 1 ; 2 -cyclic phosphate; ADP-Ribose 1' ; 2' -cyclic phosphate None None None 4.42 4.545 2.52 1.88 4.92 4.145 3.75 4.65 621.2292338_MZ C39H74O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H74O5 1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride None None None 3.44 3.13 2.48 5.655 1.36 4.48 3.315 2.45 2.51 4.46 4.115 621.2746736_MZ C39H74O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H74O5 1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride None None None 4.735 1.93 2.37 2.83 3.515 3.6 3.95 3.595 2.23 2.51 621.2971858_MZ C39H74O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H74O5 1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride None None None 10.465 11.375 8.435 11.53 10.84 9.78 10.51 10.715 10.585 10.92 11.125 10.375 10.645 10.44 10.67 9.28 10.68 10.73 621.3900654_MZ C39H74O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C39H74O5 1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride None None None 2.71 3.24 3.76 3.46 2.37 2.16 2.98 2.63 3.8 622.2776692_MZ C39H74O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H74O5 1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride None None None 3.02 2.58 4.88 2.24 2.57 3.335 4.91 3.18 622.2924175_MZ C39H74O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H74O5 1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride None None None 7.835 8.985 5.61 8.95 8.975 6.27 8.99 8.25 8.93 8.68 9.015 8.22 8.71 9.255 8.325 7.085 9.22 8.54 623.1282154_MZ C39H74O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H74O5 1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride None None None 0.04 0.13 0.6 0.08 0.16 0.41 1.1 0.45 2.08 0.335 1.065 1.3 0.56 0.05 0.79 623.2740771_MZ C39H74O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H74O5 1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride None None None 4.295 5.75 8.005 5.6 6.48 4.09 7.495 8.19 5.58 6.325 5.94 5.905 6.085 6.93 7.655 5.12 5.46 5.525 623.2915091_MZ C39H74O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H74O5 1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride None None None 2.74 3.03 1.03 3.78 0.94 3.485 4.25 625.1609366_MZ C39H60O5_circa Un 1.0 None None None None Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride None None None 7.735 8.05 7.535 8.7 9.87 8.47 7.93 8.735 8.725 8.935 9.26 8.205 10.125 8.76 9.425 6.615 9.46 9.415 625.2403037_MZ C39H60O5_circa Un 1.0 None None None None Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride None None None 4.53 4.89 5.535 5.09 5.065 4.01 6.13 4.55 5.79 6.09 5.865 5.37 6.28 5.855 5.12 3.75 6.91 5.12 625.2462932_MZ C39H60O5_circa Un 1.0 None None None None Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride None None None 2.22 2.08 2.47 2.265 3.12 0.04 2.26 2.49 625.3138168_MZ C39H60O5_circa Un 1.0 None None None None Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride None None None 8.355 8.415 5.405 8.5 8.15 5.65 9.285 8.34 8.935 8.89 8.515 9.035 8.735 9.235 7.635 9.305 9.69 8.255 625.3176942_MZ C39H60O5_circa Un 1.0 None None None None Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride None None None 3.69 6.87 5.13 7.24 5.86 6.72 5.675 5.82 6.37 6.155 4.66 6.315 6.49 6.13 2.61 6.13 6.485 626.3145045_MZ C39H60O5_circa Un 1.0 None None None None Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride None None None 5.775 6.925 3.1 6.54 6.83 7.45 6.03 7.39 7.115 6.345 7.095 6.89 7.815 5.61 7.12 8.34 6.29 626.3150126_MZ C39H60O5_circa Un 1.0 None None None None Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride None None None 0.26 3.67 1.94 0.22 2.615 626.3566890_MZ C39H60O5_circa Un 1.0 None None None None Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride None None None 5.75 3.605 5.915 4.36 6.29 5.175 4.305 3.43 4.06 5.13 3.335 4.055 5.48 628.7638175_MZ C39H60O5_circa Un 1.0 None None None None Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride None None None 3.125 2.62 1.73 4.84 2.305 629.2687972_MZ C39H60O5_circa Un 1.0 None None None None Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride None None None 0.16 3.77 2.73 2.93 2.665 3.98 2.71 6.405 1.59 630.3224695_MZ C23H39NO19_circa Un 1.0 None None None None Provisional assignment. 3'-Sialyllactose or 6'-Sialyllactose (2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose None None None 4.29 3.52 3.14 5.76 4.055 5.72 4.66 5.48 5.05 6.085 1.725 5.075 6.635 4.865 4.14 5.02 5.245 630.7753348_MZ C23H39NO19_circa Un 1.0 None None None None Provisional assignment. 3'-Sialyllactose or 6'-Sialyllactose (2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose None None None 4.59 4.71 1.9 2.54 1.82 3.5 4.57 4.12 3.37 1.18 631.3051529_MZ C23H39NO19_circa Un 1.0 None None None None Provisional assignment. 3'-Sialyllactose or 6'-Sialyllactose (2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose None None None 7.415 8.675 6.01 8.0 8.335 5.82 8.395 7.585 8.215 8.39 8.155 8.1 8.215 8.965 7.195 7.795 8.91 7.82 631.3055905_MZ C23H39NO19_circa Un 1.0 None None None None Provisional assignment. 3'-Sialyllactose or 6'-Sialyllactose (2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose None None None 8.275 9.105 5.87 8.99 9.65 6.24 9.23 8.325 9.365 9.38 8.985 9.52 9.385 10.085 8.215 9.36 10.34 8.725 631.3069466_MZ C23H39NO19_circa Un 1.0 None None None None Provisional assignment. 3'-Sialyllactose or 6'-Sialyllactose (2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose None None None 7.64 8.35 6.075 8.17 8.49 4.29 9.38 8.42 8.825 8.765 8.755 8.68 8.86 8.83 7.67 9.365 9.22 7.975 632.1840808_MZ C23H39NO19 Un 1.0 None None None None 3'-Sialyllactose or 6'-Sialyllactose (2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose None None None 5.06 3.92 4.17 2.64 3.44 5.88 5.17 5.25 3.83 2.68 3.92 2.29 633.2930664_MZ C23H39NO19_circa Un 1.0 None None None None Provisional assignment. 3'-Sialyllactose or 6'-Sialyllactose (2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose None None None 2.95 5.625 4.26 3.97 7.155 2.28 633.2961719_MZ C23H39NO19_circa Un 1.0 None None None None Provisional assignment. 3'-Sialyllactose or 6'-Sialyllactose (2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose None None None 7.045 8.575 7.025 8.17 8.205 5.19 8.355 7.595 7.965 8.45 8.375 7.625 7.89 8.995 8.085 6.165 8.23 7.76 633.3115914_MZ C23H39NO19_circa Un 1.0 None None None None Provisional assignment. 3'-Sialyllactose or 6'-Sialyllactose (2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose None None None 2.14 1.15 0.54 2.95 1.42 0.46 1.07 1.91 633.3205593_MZ C23H39NO19_circa Un 1.0 None None None None Provisional assignment. 3'-Sialyllactose or 6'-Sialyllactose (2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose None None None 7.495 8.845 4.535 8.42 8.795 6.27 8.935 8.085 8.515 8.635 8.625 8.995 9.055 9.1 7.6 8.93 9.45 8.145 634.3173203_MZ C41H81NO3_circa Un 1.0 None None None None Provisional assignment. Cer(d18:1/23:0) is an sphingolipid identified in stratum corneum by reversed-phase high-performance liquid chromatography photospray ionization mass spectrometry. Tricosanamide has been found in human blood plasma by gas-liquid chromatography on high temperature polarizable capillary columns. Tricosanamide is a molecular species of lipid determined in human erythrocytes. (PMID: 2755317, 17027012, 8354950). N-[(1S; 2R; 3E)-2-Hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]-Tricosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Tricosanamide; Tricosanamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Tricosanamide None None None 7.57 7.105 4.065 5.58 6.63 4.8 8.98 7.335 8.175 7.995 7.9 7.4 7.245 7.89 6.55 7.53 7.65 7.19 634.3448214_MZ C41H81NO3_circa Un 1.0 None None None None Provisional assignment. Cer(d18:1/23:0) is an sphingolipid identified in stratum corneum by reversed-phase high-performance liquid chromatography photospray ionization mass spectrometry. Tricosanamide has been found in human blood plasma by gas-liquid chromatography on high temperature polarizable capillary columns. Tricosanamide is a molecular species of lipid determined in human erythrocytes. (PMID: 2755317, 17027012, 8354950). N-[(1S; 2R; 3E)-2-Hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]-Tricosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Tricosanamide; Tricosanamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Tricosanamide None None None 4.125 4.16 5.26 3.82 5.24 4.57 6.405 4.9 5.4 5.41 5.515 4.615 3.815 5.42 3.845 3.95 4.67 4.765 634.4173607_MZ C41H81NO3_circa Un 1.0 None None None None Provisional assignment. Cer(d18:1/23:0) is an sphingolipid identified in stratum corneum by reversed-phase high-performance liquid chromatography photospray ionization mass spectrometry. Tricosanamide has been found in human blood plasma by gas-liquid chromatography on high temperature polarizable capillary columns. Tricosanamide is a molecular species of lipid determined in human erythrocytes. (PMID: 2755317, 17027012, 8354950). N-[(1S; 2R; 3E)-2-Hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]-Tricosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Tricosanamide; Tricosanamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Tricosanamide None None None 0.41 1.015 1.37 8.11 2.02 5.155 3.53 4.455 3.185 1.62 4.055 3.05 0.68 3.25 3.665 635.2222271_MZ C39H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H68O5 1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride None None None 4.16 4.1 2.54 2.475 3.565 5.14 3.25 6.44 2.52 3.495 5.22 3.235 4.535 6.07 635.2612459_MZ C39H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H68O5 1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride None None None 2.03 4.88 4.87 2.69 4.7 3.24 3.83 2.84 3.895 3.83 4.195 3.535 2.48 3.73 2.83 3.31 3.63 635.2659575_MZ C39H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H68O5 1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride None None None 4.225 6.175 4.92 4.86 6.275 3.54 4.17 4.865 4.225 5.02 5.445 5.02 6.07 6.1 5.055 4.42 5.75 5.31 635.2701235_MZ C39H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H68O5 1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride None None None 3.9 6.645 3.48 6.55 4.38 5.375 5.5 4.095 5.18 6.165 4.165 6.07 4.84 5.65 4.8 5.945 635.2711125_MZ C39H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H68O5 1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride None None None 5.05 7.56 3.93 8.27 5.625 6.37 5.895 6.305 5.76 6.32 7.175 6.415 6.875 5.905 5.84 3.25 6.14 7.125 635.2727865_MZ C39H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H68O5 1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride None None None 8.42 10.05 10.42 8.68 8.22 8.96 9.515 8.615 8.33 10.045 8.015 8.51 7.09 9.74 5.13 8.64 9.895 635.2805195_MZ C39H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H68O5 1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride None None None 7.035 8.0 3.47 8.21 7.7 6.02 6.485 6.86 6.42 7.465 7.19 8.04 7.635 7.67 7.395 5.415 7.64 6.845 635.2883854_MZ C39H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H68O5 1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride None None None 1.9 5.455 6.63 3.785 4.025 4.195 2.88 6.385 3.23 3.39 3.43 4.3 2.27 635.3258348_MZ C39H68O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C39H68O5 1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride None None None 3.92 5.715 2.86 5.01 6.965 5.3 5.275 5.12 5.58 5.705 6.06 5.57 6.195 6.465 4.955 5.46 5.78 5.445 635.3356653_MZ C39H68O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C39H68O5 1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride None None None 3.75 4.915 4.515 4.51 4.035 3.72 4.165 4.32 4.07 4.805 5.0 4.065 3.87 4.415 4.6 2.095 3.84 5.285 636.2561306_MZ C39H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H68O5 1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride None None None 1.27 3.17 2.69 2.93 3.595 3.45 3.21 3.57 1.49 6.08 3.45 2.82 637.2884947_MZ C39H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H70O5 1-Meadoyl-2-palmitoyl-sn-glycerol; DAG(20:3/16:0); DAG(20:3n9/16:0); DAG(20:3w9/16:0); DAG(36:3); DG(20:3/16:0); DG(20:3n9/16:0); DG(20:3w9/16:0); DG(36:3); Diacylglycerol; Diacylglycerol(20:3/16:0); Diacylglycerol(20:3n9/16:0); Diacylglycerol(20:3w9/16:0); Diacylglycerol(36:3); Diglyceride None None None 10.645 12.24 9.485 12.8 11.235 11.18 10.65 11.12 10.97 11.29 11.435 10.91 11.535 9.815 10.64 9.315 10.62 11.165 637.2889975_MZ C39H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H70O5 1-Meadoyl-2-palmitoyl-sn-glycerol; DAG(20:3/16:0); DAG(20:3n9/16:0); DAG(20:3w9/16:0); DAG(36:3); DG(20:3/16:0); DG(20:3n9/16:0); DG(20:3w9/16:0); DG(36:3); Diacylglycerol; Diacylglycerol(20:3/16:0); Diacylglycerol(20:3n9/16:0); Diacylglycerol(20:3w9/16:0); Diacylglycerol(36:3); Diglyceride None None None 7.675 9.68 6.685 8.55 9.22 6.85 8.4 8.08 8.07 8.87 8.625 8.705 9.375 9.05 8.335 6.905 9.4 7.915 637.2925054_MZ C39H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H70O5 1-Meadoyl-2-palmitoyl-sn-glycerol; DAG(20:3/16:0); DAG(20:3n9/16:0); DAG(20:3w9/16:0); DAG(36:3); DG(20:3/16:0); DG(20:3n9/16:0); DG(20:3w9/16:0); DG(36:3); Diacylglycerol; Diacylglycerol(20:3/16:0); Diacylglycerol(20:3n9/16:0); Diacylglycerol(20:3w9/16:0); Diacylglycerol(36:3); Diglyceride None None None 5.645 6.255 4.905 7.4 5.195 4.49 7.605 6.065 6.645 7.54 6.09 7.07 6.3 6.685 4.125 5.51 6.75 5.09 637.3103083_MZ C39H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H70O5 1-Meadoyl-2-palmitoyl-sn-glycerol; DAG(20:3/16:0); DAG(20:3n9/16:0); DAG(20:3w9/16:0); DAG(36:3); DG(20:3/16:0); DG(20:3n9/16:0); DG(20:3w9/16:0); DG(36:3); Diacylglycerol; Diacylglycerol(20:3/16:0); Diacylglycerol(20:3n9/16:0); Diacylglycerol(20:3w9/16:0); Diacylglycerol(36:3); Diglyceride None None None 2.76 3.88 8.105 3.44 8.705 6.65 2.08 7.815 3.32 639.1586584_MZ C39H72O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H72O5 1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride None None None 1.715 3.895 2.13 0.98 0.04 0.17 1.35 0.215 3.39 1.72 0.415 1.89 3.92 0.27 0.245 639.2466210_MZ C39H72O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H72O5 1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride None None None 4.405 5.845 5.09 2.86 4.825 5.35 4.88 4.495 5.765 5.59 4.275 5.975 5.67 4.545 5.42 5.28 4.965 639.2913362_MZ C39H72O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H72O5 1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride None None None 5.395 6.95 5.47 6.42 8.2 6.6 6.825 5.815 5.485 6.805 6.84 6.215 7.055 7.65 5.32 4.965 6.51 5.19 639.2992352_MZ C39H72O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H72O5 1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride None None None 8.535 9.35 6.22 8.8 9.37 5.14 9.415 8.56 9.265 9.7 9.14 9.77 9.16 10.235 8.13 9.485 10.37 8.445 639.3045711_MZ C39H72O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H72O5 1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride None None None 1.99 6.26 2.865 1.945 3.31 5.77 639.3049470_MZ C39H72O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H72O5 1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride None None None 7.87 7.835 6.195 7.67 6.99 5.96 9.775 7.275 8.12 8.24 8.035 8.72 7.815 8.38 6.445 8.225 8.53 7.1 639.3174733_MZ C39H72O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H72O5 1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride None None None 6.45 8.375 7.825 9.02 7.985 5.34 7.655 7.505 7.155 7.735 7.645 6.35 6.97 8.0 7.51 6.695 7.03 7.335 639.3227457_MZ C39H72O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H72O5 1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride None None None 8.885 7.84 11.52 8.57 6.79 6.94 11.075 9.22 8.56 11.78 8.31 5.795 7.115 7.445 8.26 5.09 5.5 8.065 640.2903142_MZ C39H72O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H72O5 1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride None None None 4.86 3.12 3.07 4.56 4.36 7.02 2.93 640.2982846_MZ C39H72O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H72O5 1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride None None None 1.35 1.35 0.08 2.31 4.69 2.39 2.21 1.305 2.51 3.38 2.05 641.3138356_MZ C30H49N3O10S_circa Un 1.0 None None None None Provisional assignment. S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione 9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2) None None None 6.21 7.265 3.98 6.66 7.88 4.21 7.45 6.25 7.29 7.48 7.42 7.96 6.775 8.15 6.49 7.605 8.62 6.455 641.3155735_MZ C30H49N3O10S_circa Un 1.0 None None None None Provisional assignment. S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione 9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2) None None None 9.655 10.055 7.02 10.18 10.765 8.56 10.255 9.67 10.345 10.42 9.915 11.055 10.465 10.935 9.09 10.97 11.35 9.555 641.4631579_MZ C30H49N3O10S_circa Un 1.0 None None None None Provisional assignment. S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione 9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2) None None None 3.47 2.39 2.3 3.81 11.22 4.415 5.86 1.95 4.23 4.745 5.15 2.77 6.36 641.7361201_MZ C30H49N3O10S_circa Un 1.0 None None None None Provisional assignment. S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione 9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2) None None None 3.35 4.14 3.42 5.335 4.945 3.595 6.99 6.08 2.855 3.2 6.91 3.47 642.2324534_MZ C30H49N3O10S Un 1.0 None None None None Putative assignment. S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione 9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2) None None None 3.9 2.2 5.13 4.265 2.28 6.165 5.07 1.29 3.39 5.68 642.3033260_MZ C30H49N3O10S Un 1.0 None None None None S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione 9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2) None None None 4.11 5.52 3.51 1.99 4.07 3.19 7.64 642.3035096_MZ C30H49N3O10S Un 1.0 None None None None S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione 9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2) None None None 9.3 9.685 6.905 10.15 10.385 7.77 10.04 9.0 10.25 10.25 9.585 10.42 9.845 10.965 8.585 10.475 11.32 9.05 643.2856845_MZ C39H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H76O5 1-Palmitoyl-2-arachidonyl-sn-glycerol; DAG(16:0/20:0); DAG(36:0); DG(16:0/20:0); DG(36:0); Diacylglycerol; Diacylglycerol(16:0/20:0); Diacylglycerol(36:0); Diglyceride None None None 3.01 3.96 3.0 2.98 5.12 1.71 5.745 5.465 2.645 4.0 2.485 2.24 5.02 3.02 643.2866747_MZ C39H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H76O5 1-Palmitoyl-2-arachidonyl-sn-glycerol; DAG(16:0/20:0); DAG(36:0); DG(16:0/20:0); DG(36:0); Diacylglycerol; Diacylglycerol(16:0/20:0); Diacylglycerol(36:0); Diglyceride None None None 2.94 2.77 5.1 3.75 4.78 3.155 0.06 4.525 643.3097677_MZ C39H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H76O5 1-Palmitoyl-2-arachidonyl-sn-glycerol; DAG(16:0/20:0); DAG(36:0); DG(16:0/20:0); DG(36:0); Diacylglycerol; Diacylglycerol(16:0/20:0); Diacylglycerol(36:0); Diglyceride None None None 1.64 4.3 2.06 1.94 3.98 2.8 2.31 1.13 2.38 1.615 3.275 3.19 3.545 2.19 2.65 1.0 2.89 643.3166048_MZ C39H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H76O5 1-Palmitoyl-2-arachidonyl-sn-glycerol; DAG(16:0/20:0); DAG(36:0); DG(16:0/20:0); DG(36:0); Diacylglycerol; Diacylglycerol(16:0/20:0); Diacylglycerol(36:0); Diglyceride None None None 8.565 8.625 7.06 8.29 9.105 7.37 9.645 8.55 9.445 9.23 8.98 9.535 8.89 9.465 7.94 9.545 9.83 8.46 643.3298700_MZ C39H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H76O5 1-Palmitoyl-2-arachidonyl-sn-glycerol; DAG(16:0/20:0); DAG(36:0); DG(16:0/20:0); DG(36:0); Diacylglycerol; Diacylglycerol(16:0/20:0); Diacylglycerol(36:0); Diglyceride None None None 4.63 5.245 3.615 5.95 6.4 6.085 5.48 5.99 5.71 6.255 6.27 5.68 6.83 5.265 4.69 7.27 5.225 644.3169310_MZ C39H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H76O5 1-Palmitoyl-2-arachidonyl-sn-glycerol; DAG(16:0/20:0); DAG(36:0); DG(16:0/20:0); DG(36:0); Diacylglycerol; Diacylglycerol(16:0/20:0); Diacylglycerol(36:0); Diglyceride None None None 7.855 8.55 5.85 9.03 10.085 7.04 9.055 7.665 9.285 9.26 8.54 9.39 8.635 9.93 7.71 9.63 10.8 7.88 644.3202302_MZ C39H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H76O5 1-Palmitoyl-2-arachidonyl-sn-glycerol; DAG(16:0/20:0); DAG(36:0); DG(16:0/20:0); DG(36:0); Diacylglycerol; Diacylglycerol(16:0/20:0); Diacylglycerol(36:0); Diglyceride None None None 5.6 4.795 2.67 5.34 6.26 6.025 5.42 5.955 5.935 5.465 7.23 5.64 6.67 4.23 6.74 6.82 5.015 645.4966856_MZ C45H74O2 Un 1.0 None None None None Putative assignment. Cholesterol Ester with formula C45H74O2 (3b) Cholest 5 en 3 ol (Z; Z; Z) octadecatrienoate; (3b) Cholest 5 en 3 ol (Z; Z; Z) octadecatrienoic acid; 1-a-Linolenoyl-cholesterol; 1-alpha-Linolenoyl-cholesterol; 18:3(9Z; 12Z; 15Z) Cholesterol ester; CE(18:3); CE(18:3/0:0); CE(18:3n3/0:0); CE(18:3w3/0:0; Cholest 5 en 3beta yl (Z; Z; Z) octadeca 9; 12; 15 trien 1 oate; Cholest 5 en 3beta yl (Z; Z; Z) octadeca 9; 12; 15 trien 1 oic acid; Cholesterol 1-(9Z; 12Z; 15Z-octadeatrienoate; Cholesterol 1-(9Z; 12Z; 15Z-octadeatrienoate); Cholesterol 1-(9Z; 12Z; 15Z-octadeatrienoic acid; Cholesterol 1-(9Z; 12Z; 15Z-octadeatrienoic acid); Cholesterol 1-a-linolenoate; Cholesterol 1-a-linolenoic acid; Cholesterol 1-alpha-linolenoate; Cholesterol 1-alpha-linolenoic acid; Cholesterol a linolenate; Cholesterol alpha linolenate; Cholesterol Ester(18:3); Cholesterol Ester(18:3/0:0); Cholesterol Ester(18:3n3/0:0); Cholesterol Ester(18:3w3/0:0); Cholesterol linolenate; Cholesterol octadecatrienoate; Cholesterol octadecatrienoic acid; Cholesteryl 1-(9Z; 12Z; 15Z-octadeatrienoate; Cholesteryl 1-(9Z; 12Z; 15Z-octadeatrienoate); Cholesteryl 1-(9Z; 12Z; 15Z-octadeatrienoic acid; Cholesteryl 1-(9Z; 12Z; 15Z-octadeatrienoic acid); Cholesteryl 1-a-linolenoate; Cholesteryl 1-a-linolenoic acid; Cholesteryl 1-alpha-linolenoate None None None 5.355 5.43 5.875 5.91 6.965 4.28 4.925 3.335 5.22 2.635 3.31 5.085 5.06 4.92 646.1282836_MZ C35H70NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C35H70NO7P 1-Myristoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(14:0/16:0); GPEtn(30:0); PE(14:0/16:0); PE(30:0); Phophatidylethanolamine(14:0/16:0); Phophatidylethanolamine(30:0) None None None 3.965 3.72 6.915 6.2 5.985 5.49 4.89 6.055 4.265 6.305 0.58 4.53 5.68 0.75 4.195 646.2591279_MZ C35H70NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C35H70NO7P 1-Myristoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(14:0/16:0); GPEtn(30:0); PE(14:0/16:0); PE(30:0); Phophatidylethanolamine(14:0/16:0); Phophatidylethanolamine(30:0) None None None 6.935 8.56 6.015 8.22 8.815 5.54 8.155 7.415 7.68 8.865 8.465 8.54 8.94 8.97 7.825 5.77 8.98 7.78 648.3256323_MZ C45H76O2_circa Un 1.0 None None None None Provisional assignment. Cholesteryl linoleic acid is a cholesteryl ester. A cholesteryl ester is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). Cholesteryl linoleate is contained in low density lipoprotein and atherosclerotic lesions. The oxidation products of cholesteryl linoleate may cause chronic inflammatory processes. (PMID 9684755, 11950694). 1-Linoleoyl-cholesterol; 18:2(9Z; 12Z) Cholesterol ester; CE(18:2); CE(18:2/0:0); CE(18:2n6/0:0); CE(18:2w6/0:0); Cholest-5-en-3beta-yl (9Z; 12Z-octadecadienoate; Cholest-5-en-3beta-yl (9Z; 12Z-octadecadienoate); Cholest-5-en-3beta-yl (9Z; 12Z-octadecadienoic acid; Cholesterol 1-(9Z; 12Z-octadecadienoate; Cholesterol 1-(9Z; 12Z-octadecadienoate); Cholesterol 1-(9Z; 12Z-octadecadienoic acid; Cholesterol 1-(9Z; 12Z-octadecadienoic acid); Cholesterol 1-linoleoate; Cholesterol 1-linoleoic acid; Cholesterol Ester(18:2); Cholesterol Ester(18:2/0:0); Cholesterol Ester(18:2n6/0:0); Cholesterol Ester(18:2w6/0:0); Cholesteryl 1-(9Z; 12Z-octadecadienoate; Cholesteryl 1-(9Z; 12Z-octadecadienoate); Cholesteryl 1-(9Z; 12Z-octadecadienoic acid; Cholesteryl 1-(9Z; 12Z-octadecadienoic acid); Cholesteryl 1-linoleoate; Cholesteryl 1-linoleoic acid None None None 2.8 3.765 0.34 2.5 2.14 3.27 2.115 2.325 2.04 2.3 3.28 7.58 0.0 1.66 649.2518118_MZ C35H75N2O6P_circa Un 1.0 None None None None Provisional assignment. Sphingomyelin (d18:0/12:0) or SM(d18:0/12:0) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SPH has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2 - an enzyme that breaks down sphingomyelin into ceramide has been found to localise exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme Sphingomyelinase, which causes the accumulation of Sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase. C12 Sphingomyelin; N-(Dodecanoyl)-sphing-4-enine-1-phosphocholine; Sphingomyelin; Sphingomyelin (d18:0/12:0) None None None 2.485 4.54 2.84 3.905 4.66 6.935 4.635 649.2876597_MZ C35H75N2O6P_circa Un 1.0 None None None None Provisional assignment. Sphingomyelin (d18:0/12:0) or SM(d18:0/12:0) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SPH has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2 - an enzyme that breaks down sphingomyelin into ceramide has been found to localise exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme Sphingomyelinase, which causes the accumulation of Sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase. C12 Sphingomyelin; N-(Dodecanoyl)-sphing-4-enine-1-phosphocholine; Sphingomyelin; Sphingomyelin (d18:0/12:0) None None None 5.71 5.245 7.115 6.18 3.82 5.68 6.355 3.64 5.655 6.145 2.865 8.725 3.55 2.85 5.215 649.3467744_MZ C35H75N2O6P Un 1.0 None None None None Putative assignment. Sphingomyelin (d18:0/12:0) or SM(d18:0/12:0) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SPH has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2 - an enzyme that breaks down sphingomyelin into ceramide has been found to localise exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme Sphingomyelinase, which causes the accumulation of Sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase. C12 Sphingomyelin; N-(Dodecanoyl)-sphing-4-enine-1-phosphocholine; Sphingomyelin; Sphingomyelin (d18:0/12:0) None None None 6.025 7.51 3.26 7.68 1.68 2.5 3.615 4.39 650.4589947_MZ C33H62NO8P Un 1.0 None None None None PE(14:1(9Z)/14:1(9Z)) is a phosphatidylethanolamine (PE or GPEtn). It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PE(14:1(9Z)/14:1(9Z)), in particular, consists of two chains of myristoleic acid at the C-1 and C-2 positions. The myristoleic acid moieties are derived from milk fats. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS. 1; 2-Dimyristoleoyl-rac-glycero-3-phosphoethanolamine; GPEtn(14:1/14:1); GPEtn(14:1n5/14:1n5); GPEtn(14:1w5/14:1w5); GPEtn(28:2); PE(14:1/14:1); PE(14:1n5/14:1n5); PE(14:1w5/14:1w5); PE(28:2); Phophatidylethanolamine(14:1/14:1); Phophatidylethanolamine(14:1n5/14:1n5); Phophatidylethanolamine(14:1w5/14:1w5); Phophatidylethanolamine(28:2) None None None 3.51 3.465 4.48 5.195 4.48 2.87 3.11 1.97 3.71 4.06 2.41 5.36 4.12 5.11 4.67 651.2680138_MZ C23H40N2O18 Un 1.0 None None None None

3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens in vitro and in vivo. (PMID:10683228)

.

Helicobacter pylori-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)

. 3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose None None None 3.65 4.935 2.89 5.75 4.045 3.805 3.105 2.495 4.465 5.57 2.275 3.83 5.69 7.43 3.6 5.47 651.3027904_MZ C23H40N2O18 Un 1.0 None None None None Putative assignment.

3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens in vitro and in vivo. (PMID:10683228)

.

Helicobacter pylori-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)

. 3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose None None None 9.39 10.395 10.945 10.47 10.31 9.25 9.665 10.275 9.525 10.43 9.805 6.995 9.62 12.175 8.62 7.265 9.24 9.045 651.3439747_MZ C23H40N2O18 Un 1.0 None None None None Putative assignment.

3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens in vitro and in vivo. (PMID:10683228)

.

Helicobacter pylori-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)

. 3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose None None None 6.21 8.1 6.225 7.87 7.205 4.8 7.945 7.275 7.66 7.86 8.04 6.745 6.19 8.695 7.685 5.955 7.77 7.87 651.3553614_MZ C23H40N2O18 Un 1.0 None None None None Putative assignment.

3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens in vitro and in vivo. (PMID:10683228)

.

Helicobacter pylori-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)

. 3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose None None None 7.805 8.635 10.84 9.34 8.525 7.28 10.72 8.92 8.975 11.97 8.635 8.225 8.845 9.4 8.93 6.265 8.96 7.865 651.4031045_MZ C23H40N2O18 Un 1.0 None None None None Putative assignment.

3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens in vitro and in vivo. (PMID:10683228)

.

Helicobacter pylori-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)

. 3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose None None None 1.52 6.29 7.025 2.34 6.03 6.135 5.25 6.835 6.04 651.4126910_MZ C23H40N2O18 Un 1.0 None None None None Putative assignment.

3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens in vitro and in vivo. (PMID:10683228)

.

Helicobacter pylori-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)

. 3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose None None None 6.98 3.2 3.88 651.9038611_MZ C23H40N2O18_circa Un 1.0 None None None None Provisional assignment.

3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens in vitro and in vivo. (PMID:10683228)

.

Helicobacter pylori-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)

. 3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose None None None 5.41 6.88 5.455 6.11 3.15 5.74 4.765 652.2452486_MZ C23H40N2O18_circa Un 1.0 None None None None Provisional assignment.

3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens in vitro and in vivo. (PMID:10683228)

.

Helicobacter pylori-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)

. 3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose None None None 2.44 4.345 3.71 5.58 4.17 4.76 3.99 5.65 6.84 5.14 4.03 5.74 653.2452869_MZ C23H40N2O18_circa Un 1.0 None None None None Provisional assignment.

3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens in vitro and in vivo. (PMID:10683228)

.

Helicobacter pylori-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)

. 3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose None None None 5.61 6.285 4.91 6.03 6.285 5.46 6.41 5.45 5.285 7.27 5.27 6.025 6.75 6.37 5.165 4.16 6.38 4.99 653.2768600_MZ C23H40N2O18_circa Un 1.0 None None None None Provisional assignment.

3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens in vitro and in vivo. (PMID:10683228)

.

Helicobacter pylori-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)

. 3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose None None None 5.26 2.835 2.34 6.18 4.58 3.895 4.925 3.49 4.15 5.39 1.78 3.73 3.41 5.79 5.02 3.91 653.2805485_MZ C23H40N2O18_circa Un 1.0 None None None None Provisional assignment.

3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens in vitro and in vivo. (PMID:10683228)

.

Helicobacter pylori-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)

. 3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose None None None 4.12 6.29 6.64 3.66 5.2 4.05 4.7 4.49 3.8 5.1 3.31 4.575 2.04 3.67 4.63 4.17 653.2969584_MZ C23H40N2O18_circa Un 1.0 None None None None Provisional assignment.

3'-Sialyllactosamine is an oligosaccharide found in human milk. Oligosaccharides in human milk inhibit enteric pathogens in vitro and in vivo. (PMID:10683228)

.

Helicobacter pylori-induced activation of neutrophils occurs by lectinophagocytosis, the recognition of sialylated glycoconjugates (3'-sialyllactosamine was the most efficient inhibitor) on the neutrophil cell surface by a bacterial adhesin leads to phagocytosis and an oxidative burst with the production of reactive oxygen metabolites. (PMID: 11087709)

. 3'-Sialyllactosamine; 3'-SLN; 3-Sialyllactosamine; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-2-amino-2-deoxy- D-Glucose None None None 4.11 5.395 6.235 6.14 3.8 4.19 6.695 6.225 6.27 6.82 5.815 5.025 5.385 4.895 5.475 3.295 3.63 4.755 655.2189768_MZ C40H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C40H76O5 1-Pentadecanoyl-2-erucoyl-sn-glycerol; DAG(15:0/22:1); DAG(15:0/22:1n9); DAG(15:0/22:1w9); DAG(37:1); DG(15:0/22:1); DG(15:0/22:1n9); DG(15:0/22:1w9); DG(37:1); Diacylglycerol; Diacylglycerol(15:0/22:1); Diacylglycerol(15:0/22:1n9); Diacylglycerol(15:0/22:1w9); Diacylglycerol(37:1); Diglyceride None None None 2.475 3.23 3.2 4.07 1.68 2.675 2.36 2.955 3.18 4.47 4.695 2.5 3.225 2.99 2.205 655.2490159_MZ C40H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C40H76O5 1-Pentadecanoyl-2-erucoyl-sn-glycerol; DAG(15:0/22:1); DAG(15:0/22:1n9); DAG(15:0/22:1w9); DAG(37:1); DG(15:0/22:1); DG(15:0/22:1n9); DG(15:0/22:1w9); DG(37:1); Diacylglycerol; Diacylglycerol(15:0/22:1); Diacylglycerol(15:0/22:1n9); Diacylglycerol(15:0/22:1w9); Diacylglycerol(37:1); Diglyceride None None None 5.765 7.83 4.23 7.2 7.945 5.81 6.99 6.32 5.415 7.625 6.855 7.365 8.07 7.335 6.26 6.64 8.18 6.555 655.2954848_MZ C40H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C40H76O5 1-Pentadecanoyl-2-erucoyl-sn-glycerol; DAG(15:0/22:1); DAG(15:0/22:1n9); DAG(15:0/22:1w9); DAG(37:1); DG(15:0/22:1); DG(15:0/22:1n9); DG(15:0/22:1w9); DG(37:1); Diacylglycerol; Diacylglycerol(15:0/22:1); Diacylglycerol(15:0/22:1n9); Diacylglycerol(15:0/22:1w9); Diacylglycerol(37:1); Diglyceride None None None 8.13 8.73 5.66 8.64 8.165 6.12 8.745 8.22 8.31 8.615 8.465 9.17 8.945 8.325 7.405 8.675 8.77 7.93 655.3303576_MZ C40H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C40H76O5 1-Pentadecanoyl-2-erucoyl-sn-glycerol; DAG(15:0/22:1); DAG(15:0/22:1n9); DAG(15:0/22:1w9); DAG(37:1); DG(15:0/22:1); DG(15:0/22:1n9); DG(15:0/22:1w9); DG(37:1); Diacylglycerol; Diacylglycerol(15:0/22:1); Diacylglycerol(15:0/22:1n9); Diacylglycerol(15:0/22:1w9); Diacylglycerol(37:1); Diglyceride None None None 3.3 1.67 2.61 1.025 3.16 2.7 2.36 0.84 1.0 1.86 656.2416821_MZ C40H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C40H76O5 1-Pentadecanoyl-2-erucoyl-sn-glycerol; DAG(15:0/22:1); DAG(15:0/22:1n9); DAG(15:0/22:1w9); DAG(37:1); DG(15:0/22:1); DG(15:0/22:1n9); DG(15:0/22:1w9); DG(37:1); Diacylglycerol; Diacylglycerol(15:0/22:1); Diacylglycerol(15:0/22:1n9); Diacylglycerol(15:0/22:1w9); Diacylglycerol(37:1); Diglyceride None None None 2.37 4.45 3.51 4.78 3.84 2.83 3.57 6.43 3.255 3.7 5.99 5.04 2.61 656.2577844_MZ C40H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C40H76O5 1-Pentadecanoyl-2-erucoyl-sn-glycerol; DAG(15:0/22:1); DAG(15:0/22:1n9); DAG(15:0/22:1w9); DAG(37:1); DG(15:0/22:1); DG(15:0/22:1n9); DG(15:0/22:1w9); DG(37:1); Diacylglycerol; Diacylglycerol(15:0/22:1); Diacylglycerol(15:0/22:1n9); Diacylglycerol(15:0/22:1w9); Diacylglycerol(37:1); Diglyceride None None None 2.95 7.42 8.465 2.99 7.23 1.5 7.62 3.08 656.7586928_MZ C41H66O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C41H66O5 1-Palmitoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(16:1/22:6); DAG(16:1n7/22:6n3); DAG(16:1w7/22:6w3); DAG(38:7); DG(16:1/22:6); DG(16:1n7/22:6n3); DG(16:1w7/22:6w3); DG(38:7); Diacylglycerol; Diacylglycerol(16:1/22:6); Diacylglycerol(16:1n7/22:6n3); Diacylglycerol(16:1w7/22:6w3); Diacylglycerol(38:7); Diglyceride None None None 6.01 6.985 6.115 6.46 657.3022210_MZ C41H66O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C41H66O5 1-Palmitoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(16:1/22:6); DAG(16:1n7/22:6n3); DAG(16:1w7/22:6w3); DAG(38:7); DG(16:1/22:6); DG(16:1n7/22:6n3); DG(16:1w7/22:6w3); DG(38:7); Diacylglycerol; Diacylglycerol(16:1/22:6); Diacylglycerol(16:1n7/22:6n3); Diacylglycerol(16:1w7/22:6w3); Diacylglycerol(38:7); Diglyceride None None None 9.695 10.175 10.755 10.21 9.92 8.27 9.935 10.15 9.87 10.52 10.145 9.565 9.685 11.775 9.1 8.82 10.51 9.415 657.3110920_MZ C41H66O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C41H66O5 1-Palmitoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(16:1/22:6); DAG(16:1n7/22:6n3); DAG(16:1w7/22:6w3); DAG(38:7); DG(16:1/22:6); DG(16:1n7/22:6n3); DG(16:1w7/22:6w3); DG(38:7); Diacylglycerol; Diacylglycerol(16:1/22:6); Diacylglycerol(16:1n7/22:6n3); Diacylglycerol(16:1w7/22:6w3); Diacylglycerol(38:7); Diglyceride None None None 8.32 8.59 6.225 8.84 8.815 6.64 9.39 8.55 8.85 9.445 8.81 9.445 8.665 9.6 7.85 8.645 9.78 8.18 658.1004429_MZ C41H66O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C41H66O5 1-Palmitoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(16:1/22:6); DAG(16:1n7/22:6n3); DAG(16:1w7/22:6w3); DAG(38:7); DG(16:1/22:6); DG(16:1n7/22:6n3); DG(16:1w7/22:6w3); DG(38:7); Diacylglycerol; Diacylglycerol(16:1/22:6); Diacylglycerol(16:1n7/22:6n3); Diacylglycerol(16:1w7/22:6w3); Diacylglycerol(38:7); Diglyceride None None None 5.58 4.835 5.955 5.07 6.255 5.705 3.8 4.655 4.53 5.245 4.72 6.585 4.705 659.2138198_MZ C41H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C41H68O5 1-Palmitoyl-2-docosahexaenoyl-sn-glycerol; DAG(16:0/22:6); DAG(16:0/22:6n3); DAG(16:0/22:6w3); DAG(38:6); DG(16:0/22:6); DG(16:0/22:6n3); DG(16:0/22:6w3); DG(38:6); Diacylglycerol; Diacylglycerol(16:0/22:6); Diacylglycerol(16:0/22:6n3); Diacylglycerol(16:0/22:6w3); Diacylglycerol(38:6); Diglyceride None None None 3.48 7.615 4.63 6.5 6.09 5.23 4.71 5.74 5.77 8.29 3.88 5.68 4.645 5.48 3.59 4.67 6.485 659.2971632_MZ C41H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C41H68O5 1-Palmitoyl-2-docosahexaenoyl-sn-glycerol; DAG(16:0/22:6); DAG(16:0/22:6n3); DAG(16:0/22:6w3); DAG(38:6); DG(16:0/22:6); DG(16:0/22:6n3); DG(16:0/22:6w3); DG(38:6); Diacylglycerol; Diacylglycerol(16:0/22:6); Diacylglycerol(16:0/22:6n3); Diacylglycerol(16:0/22:6w3); Diacylglycerol(38:6); Diglyceride None None None 4.955 6.745 4.625 6.35 8.0 5.05 6.345 5.83 5.31 6.805 6.69 6.485 6.41 7.285 5.645 4.14 7.76 5.945 659.3223509_MZ C41H68O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C41H68O5 1-Palmitoyl-2-docosahexaenoyl-sn-glycerol; DAG(16:0/22:6); DAG(16:0/22:6n3); DAG(16:0/22:6w3); DAG(38:6); DG(16:0/22:6); DG(16:0/22:6n3); DG(16:0/22:6w3); DG(38:6); Diacylglycerol; Diacylglycerol(16:0/22:6); Diacylglycerol(16:0/22:6n3); Diacylglycerol(16:0/22:6w3); Diacylglycerol(38:6); Diglyceride None None None 5.33 6.32 4.11 5.4 5.85 3.97 6.735 6.21 6.345 6.455 6.42 6.515 5.95 7.315 5.485 6.38 6.55 5.91 660.7291114_MZ C37H75O7P_circa Un 1.0 None None None None Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers. 2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0) None None None 5.825 5.67 7.915 3.72 7.37 6.125 7.545 7.025 7.59 5.61 7.045 6.305 8.685 5.02 8.72 9.05 661.2268820_MZ C37H75O7P_circa Un 1.0 None None None None Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers. 2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0) None None None 4.545 3.61 6.83 5.9 4.8 6.525 5.94 6.72 4.47 6.055 5.47 7.465 4.73 7.57 8.01 662.3620998_MZ C37H75O7P_circa Un 1.0 None None None None Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers. 2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0) None None None 4.4 3.86 2.98 3.83 4.43 2.4 4.89 4.575 4.995 1.605 2.07 4.935 2.635 2.96 5.46 3.075 662.3699043_MZ C37H75O7P_circa Un 1.0 None None None None Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers. 2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0) None None None 0.98 3.28 3.8 0.44 3.65 4.465 0.275 3.8 1.775 3.96 2.91 2.08 4.245 3.565 4.08 3.48 1.795 662.7171376_MZ C37H75O7P_circa Un 1.0 None None None None Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers. 2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0) None None None 5.385 3.995 3.87 6.69 2.29 4.8 5.15 3.835 4.43 6.085 4.68 3.985 4.02 6.07 5.875 662.7425861_MZ C37H75O7P_circa Un 1.0 None None None None Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers. 2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0) None None None 5.115 8.185 5.71 7.91 10.515 8.04 5.225 7.585 9.455 9.375 8.935 8.2 9.825 8.3 9.105 7.88 10.67 10.215 663.2263341_MZ C37H75O7P_circa Un 1.0 None None None None Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers. 2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0) None None None 5.12 4.84 4.2 6.11 4.09 4.82 5.065 3.65 4.53 6.02 3.83 3.81 4.98 5.88 0.59 2.01 5.94 663.2403163_MZ C37H75O7P_circa Un 1.0 None None None None Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers. 2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0) None None None 4.28 7.76 8.6 9.635 6.83 4.79 6.66 8.6 8.535 8.105 8.45 9.285 7.675 8.305 8.975 9.75 9.295 663.2523540_MZ C37H75O7P_circa Un 1.0 None None None None Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers. 2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0) None None None 2.93 4.96 5.04 5.08 2.51 2.22 1.71 3.16 3.84 4.68 2.56 3.615 2.795 4.89 3.07 663.3214925_MZ C37H75O7P_circa Un 1.0 None None None None Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers. 2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0) None None None 3.27 2.16 1.455 0.02 2.95 2.16 663.7226825_MZ C24H42O21_circa Un 1.0 None None None None Provisional assignment. Glycogen or Maltotetraose or Stachyose Animal starch; Glycogen; Liver starch; Lyoglycogen; Phytoglycogen None None None 4.57 2.32 3.02 4.03 4.22 2.32 2.64 4.605 4.79 4.42 664.1161234_MZ C24H42O21_circa Un 1.0 None None None None Provisional assignment. Glycogen or Maltotetraose or Stachyose Animal starch; Glycogen; Liver starch; Lyoglycogen; Phytoglycogen None None None 5.87 5.525 6.795 5.55 7.055 6.06 4.395 5.565 5.465 6.055 5.5 7.2 4.815 664.3037580_MZ C24H42O21_circa Un 1.0 None None None None Provisional assignment. Glycogen or Maltotetraose or Stachyose Animal starch; Glycogen; Liver starch; Lyoglycogen; Phytoglycogen None None None 7.395 6.59 7.54 6.02 6.2 7.83 7.17 7.315 5.835 4.43 6.275 7.01 5.62 6.265 7.445 7.495 5.85 5.975 665.2838786_MZ C24H42O21 Un 1.0 None None None None Putative assignment. Glycogen or Maltotetraose or Stachyose Animal starch; Glycogen; Liver starch; Lyoglycogen; Phytoglycogen None None None 3.965 6.09 4.575 6.26 3.85 3.6 5.82 5.995 5.355 4.665 6.01 3.81 3.735 4.065 4.29 6.15 665.2932861_MZ C24H42O21 Un 1.0 None None None None Putative assignment. Glycogen or Maltotetraose or Stachyose Animal starch; Glycogen; Liver starch; Lyoglycogen; Phytoglycogen None None None 3.28 3.61 1.65 1.71 2.29 3.05 665.3003996_MZ C24H42O21 Un 1.0 None None None None Putative assignment. Glycogen or Maltotetraose or Stachyose Animal starch; Glycogen; Liver starch; Lyoglycogen; Phytoglycogen None None None 2.17 1.38 2.0 0.14 3.555 1.82 665.3198598_MZ C24H42O21 Un 1.0 None None None None Putative assignment. Glycogen or Maltotetraose or Stachyose Animal starch; Glycogen; Liver starch; Lyoglycogen; Phytoglycogen None None None 4.165 5.19 5.825 5.54 4.465 6.59 5.415 5.18 5.595 5.535 4.94 4.745 5.02 4.25 2.99 4.08 4.22 666.3061254_MZ C42H82O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride (15:0/24:0/0:0) or Diglyceride (24:0/15:0/0:0) 1-Pentadecanoyl-2-lignoceroyl-sn-glycerol; DAG(15:0/24:0); DAG(39:0); DG(15:0/24:0); DG(39:0); Diacylglycerol; Diacylglycerol(15:0/24:0); Diacylglycerol(39:0); Diglyceride None None None 4.265 6.465 3.92 6.57 5.52 3.84 8.095 6.115 7.665 7.25 7.085 6.87 6.4 7.53 5.7 6.415 7.79 6.48 667.2474472_MZ C42H83NO3_circa Un 1.0 None None None None Provisional assignment. N-Lignoceroylsphingosine or Ceramide (d18:1/24:0) or Ceramide (d18:0/24:1(15Z)) C24-Ceramide; D-Erythro-1; 3-Dihydroxy-2-tetracosanoylamido-trans-4-octadecene; Lobophytamide L5; N-Lignoceroylsphingosine; N-Tetracosanoyl C18-sphingosine None None None 5.55 7.75 6.725 7.08 667.2655184_MZ C42H83NO3_circa Un 1.0 None None None None Provisional assignment. N-Lignoceroylsphingosine or Ceramide (d18:1/24:0) or Ceramide (d18:0/24:1(15Z)) C24-Ceramide; D-Erythro-1; 3-Dihydroxy-2-tetracosanoylamido-trans-4-octadecene; Lobophytamide L5; N-Lignoceroylsphingosine; N-Tetracosanoyl C18-sphingosine None None None 4.85 7.59 3.01 4.65 2.61 2.62 0.91 667.2681900_MZ C42H83NO3_circa Un 1.0 None None None None Provisional assignment. N-Lignoceroylsphingosine or Ceramide (d18:1/24:0) or Ceramide (d18:0/24:1(15Z)) C24-Ceramide; D-Erythro-1; 3-Dihydroxy-2-tetracosanoylamido-trans-4-octadecene; Lobophytamide L5; N-Lignoceroylsphingosine; N-Tetracosanoyl C18-sphingosine None None None 1.41 2.41 2.97 2.07 1.81 3.335 3.0 6.715 3.6 1.92 3.49 667.2906164_MZ C42H83NO3_circa Un 1.0 None None None None Provisional assignment. N-Lignoceroylsphingosine or Ceramide (d18:1/24:0) or Ceramide (d18:0/24:1(15Z)) C24-Ceramide; D-Erythro-1; 3-Dihydroxy-2-tetracosanoylamido-trans-4-octadecene; Lobophytamide L5; N-Lignoceroylsphingosine; N-Tetracosanoyl C18-sphingosine None None None 5.475 4.97 5.785 4.8 2.71 3.37 4.655 5.73 3.17 5.64 5.565 2.62 5.03 5.21 4.855 2.68 4.37 4.63 667.2950285_MZ C42H83NO3_circa Un 1.0 None None None None Provisional assignment. N-Lignoceroylsphingosine or Ceramide (d18:1/24:0) or Ceramide (d18:0/24:1(15Z)) C24-Ceramide; D-Erythro-1; 3-Dihydroxy-2-tetracosanoylamido-trans-4-octadecene; Lobophytamide L5; N-Lignoceroylsphingosine; N-Tetracosanoyl C18-sphingosine None None None 6.01 8.07 6.765 7.97 6.81 7.11 6.965 7.24 7.265 7.16 7.265 6.505 7.59 5.86 2.83 6.2 5.81 7.355 667.2965499_MZ C42H83NO3_circa Un 1.0 None None None None Provisional assignment. N-Lignoceroylsphingosine or Ceramide (d18:1/24:0) or Ceramide (d18:0/24:1(15Z)) C24-Ceramide; D-Erythro-1; 3-Dihydroxy-2-tetracosanoylamido-trans-4-octadecene; Lobophytamide L5; N-Lignoceroylsphingosine; N-Tetracosanoyl C18-sphingosine None None None 1.48 5.965 6.34 3.68 3.485 3.535 4.475 5.19 4.91 2.45 5.445 4.425 3.805 3.5 3.49 3.31 667.7403182_MZ C42H83NO3_circa Un 1.0 None None None None Provisional assignment. N-Lignoceroylsphingosine or Ceramide (d18:1/24:0) or Ceramide (d18:0/24:1(15Z)) C24-Ceramide; D-Erythro-1; 3-Dihydroxy-2-tetracosanoylamido-trans-4-octadecene; Lobophytamide L5; N-Lignoceroylsphingosine; N-Tetracosanoyl C18-sphingosine None None None 3.23 5.18 4.035 4.54 5.14 6.06 5.46 668.2427794_MZ C42H83NO3_circa Un 1.0 None None None None Provisional assignment. N-Lignoceroylsphingosine or Ceramide (d18:1/24:0) or Ceramide (d18:0/24:1(15Z)) C24-Ceramide; D-Erythro-1; 3-Dihydroxy-2-tetracosanoylamido-trans-4-octadecene; Lobophytamide L5; N-Lignoceroylsphingosine; N-Tetracosanoyl C18-sphingosine None None None 2.52 3.24 4.925 3.53 5.32 4.645 4.2 4.41 3.63 5.135 3.06 4.245 5.45 4.81 2.57 5.2 669.2547807_MZ C41H78O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C41H78O5 1-Myristoyl-2-nervonoyl-sn-glycerol; DAG(14:0/24:1); DAG(14:0/24:1n9); DAG(14:0/24:1w9); DAG(38:1); DG(14:0/24:1); DG(14:0/24:1n9); DG(14:0/24:1w9); DG(38:1); Diacylglycerol; Diacylglycerol(14:0/24:1); Diacylglycerol(14:0/24:1n9); Diacylglycerol(14:0/24:1w9); Diacylglycerol(38:1); Diglyceride None None None 3.64 4.735 3.82 3.58 4.03 4.17 3.36 4.185 4.83 3.49 4.15 4.98 5.495 3.04 4.39 3.78 3.785 669.7514970_MZ C41H78O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C41H78O5 1-Myristoyl-2-nervonoyl-sn-glycerol; DAG(14:0/24:1); DAG(14:0/24:1n9); DAG(14:0/24:1w9); DAG(38:1); DG(14:0/24:1); DG(14:0/24:1n9); DG(14:0/24:1w9); DG(38:1); Diacylglycerol; Diacylglycerol(14:0/24:1); Diacylglycerol(14:0/24:1n9); Diacylglycerol(14:0/24:1w9); Diacylglycerol(38:1); Diglyceride None None None 3.54 5.735 5.015 5.135 6.27 6.27 6.09 670.2520611_MZ C41H78O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C41H78O5 1-Myristoyl-2-nervonoyl-sn-glycerol; DAG(14:0/24:1); DAG(14:0/24:1n9); DAG(14:0/24:1w9); DAG(38:1); DG(14:0/24:1); DG(14:0/24:1n9); DG(14:0/24:1w9); DG(38:1); Diacylglycerol; Diacylglycerol(14:0/24:1); Diacylglycerol(14:0/24:1n9); Diacylglycerol(14:0/24:1w9); Diacylglycerol(38:1); Diglyceride None None None 3.33 3.94 3.3 4.165 4.89 3.95 3.345 5.18 5.6 5.48 4.75 4.2 1.79 670.3211499_MZ C41H78O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C41H78O5 1-Myristoyl-2-nervonoyl-sn-glycerol; DAG(14:0/24:1); DAG(14:0/24:1n9); DAG(14:0/24:1w9); DAG(38:1); DG(14:0/24:1); DG(14:0/24:1n9); DG(14:0/24:1w9); DG(38:1); Diacylglycerol; Diacylglycerol(14:0/24:1); Diacylglycerol(14:0/24:1n9); Diacylglycerol(14:0/24:1w9); Diacylglycerol(38:1); Diglyceride None None None 6.255 4.895 5.44 5.06 4.445 6.53 5.225 5.945 4.525 3.215 4.975 5.49 3.355 4.72 6.185 5.705 2.97 4.105 671.2760805_MZ C45H80O2_circa Un 1.0 None None None None Provisional assignment. CE(18:0) is a cholesterol fatty acid ester or simply a cholesterol ester (CE). Cholesterol esters are cholesterol molecules with long-chain fatty acids linked to the hydroxyl group. They are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesterol esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesterol esters tend to contain relatively high proportions of C18 fatty acids. Cholesterol esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesterol esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesterol esters in high-density lipoproteins (HDL) are synthesized largely by transfer of fatty acids to cholesterol from position sn-2 (or C-2) of phosphatidylcholine catalyzed by the enzyme lecithin cholesterol acyl transferase (LCAT). The enzyme also promotes the transfer of cholesterol from cells to HDL. As cholesterol esters accumulate in the lipoprotein core, cholesterol is removed from its surface thus promoting the flow of cholesterol from cell membranes into HDL. This in turn leads to morphological changes in HDL, which grow and become spherical. Subsequently, cholesterol esters are transferred to the other lipoprotein fractions LDL and VLDL, a reaction catalyzed by cholesteryl ester transfer protein. Another enzyme, acyl-CoA:cholesterol acyltransferase (ACAT) synthesizes cholesterol esters from CoA esters of fatty acids and cholesterol. Cholesterol ester hydrolases liberate cholesterol and free fatty acids when required for membrane and lipoprotein formation, and they also provide cholesterol for hormone synthesis in adrenal cells. 1-Stearoyl-cholesterol; 18:0 Cholesterol ester; CE(18:0); CE(18:0/0:0); Cholesterol 1-octadecanoate; Cholesterol 1-octadecanoic acid; Cholesterol 1-stearoate; Cholesterol 1-stearoic acid; Cholesterol Ester(18:0); Cholesterol Ester(18:0/0:0); Cholesteryl 1-octadecanoate; Cholesteryl 1-octadecanoic acid; Cholesteryl 1-stearoate; Cholesteryl 1-stearoic acid None None None 3.35 2.76 0.09 6.735 5.68 2.59 671.2873827_MZ C45H80O2_circa Un 1.0 None None None None Provisional assignment. CE(18:0) is a cholesterol fatty acid ester or simply a cholesterol ester (CE). Cholesterol esters are cholesterol molecules with long-chain fatty acids linked to the hydroxyl group. They are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesterol esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesterol esters tend to contain relatively high proportions of C18 fatty acids. Cholesterol esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesterol esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesterol esters in high-density lipoproteins (HDL) are synthesized largely by transfer of fatty acids to cholesterol from position sn-2 (or C-2) of phosphatidylcholine catalyzed by the enzyme lecithin cholesterol acyl transferase (LCAT). The enzyme also promotes the transfer of cholesterol from cells to HDL. As cholesterol esters accumulate in the lipoprotein core, cholesterol is removed from its surface thus promoting the flow of cholesterol from cell membranes into HDL. This in turn leads to morphological changes in HDL, which grow and become spherical. Subsequently, cholesterol esters are transferred to the other lipoprotein fractions LDL and VLDL, a reaction catalyzed by cholesteryl ester transfer protein. Another enzyme, acyl-CoA:cholesterol acyltransferase (ACAT) synthesizes cholesterol esters from CoA esters of fatty acids and cholesterol. Cholesterol ester hydrolases liberate cholesterol and free fatty acids when required for membrane and lipoprotein formation, and they also provide cholesterol for hormone synthesis in adrenal cells. 1-Stearoyl-cholesterol; 18:0 Cholesterol ester; CE(18:0); CE(18:0/0:0); Cholesterol 1-octadecanoate; Cholesterol 1-octadecanoic acid; Cholesterol 1-stearoate; Cholesterol 1-stearoic acid; Cholesterol Ester(18:0); Cholesterol Ester(18:0/0:0); Cholesteryl 1-octadecanoate; Cholesteryl 1-octadecanoic acid; Cholesteryl 1-stearoate; Cholesteryl 1-stearoic acid None None None 5.01 6.05 3.695 5.03 6.86 4.45 5.76 4.23 5.235 5.93 5.645 6.185 6.55 6.525 4.2 4.99 7.07 4.57 671.3018098_MZ C45H80O2_circa Un 1.0 None None None None Provisional assignment. CE(18:0) is a cholesterol fatty acid ester or simply a cholesterol ester (CE). Cholesterol esters are cholesterol molecules with long-chain fatty acids linked to the hydroxyl group. They are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesterol esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesterol esters tend to contain relatively high proportions of C18 fatty acids. Cholesterol esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesterol esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesterol esters in high-density lipoproteins (HDL) are synthesized largely by transfer of fatty acids to cholesterol from position sn-2 (or C-2) of phosphatidylcholine catalyzed by the enzyme lecithin cholesterol acyl transferase (LCAT). The enzyme also promotes the transfer of cholesterol from cells to HDL. As cholesterol esters accumulate in the lipoprotein core, cholesterol is removed from its surface thus promoting the flow of cholesterol from cell membranes into HDL. This in turn leads to morphological changes in HDL, which grow and become spherical. Subsequently, cholesterol esters are transferred to the other lipoprotein fractions LDL and VLDL, a reaction catalyzed by cholesteryl ester transfer protein. Another enzyme, acyl-CoA:cholesterol acyltransferase (ACAT) synthesizes cholesterol esters from CoA esters of fatty acids and cholesterol. Cholesterol ester hydrolases liberate cholesterol and free fatty acids when required for membrane and lipoprotein formation, and they also provide cholesterol for hormone synthesis in adrenal cells. 1-Stearoyl-cholesterol; 18:0 Cholesterol ester; CE(18:0); CE(18:0/0:0); Cholesterol 1-octadecanoate; Cholesterol 1-octadecanoic acid; Cholesterol 1-stearoate; Cholesterol 1-stearoic acid; Cholesterol Ester(18:0); Cholesterol Ester(18:0/0:0); Cholesteryl 1-octadecanoate; Cholesteryl 1-octadecanoic acid; Cholesteryl 1-stearoate; Cholesteryl 1-stearoic acid None None None 2.745 1.93 3.45 4.02 2.24 671.4720622_MZ C45H80O2 Un 1.0 None None None None Putative assignment. CE(18:0) is a cholesterol fatty acid ester or simply a cholesterol ester (CE). Cholesterol esters are cholesterol molecules with long-chain fatty acids linked to the hydroxyl group. They are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesterol esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesterol esters tend to contain relatively high proportions of C18 fatty acids. Cholesterol esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesterol esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesterol esters in high-density lipoproteins (HDL) are synthesized largely by transfer of fatty acids to cholesterol from position sn-2 (or C-2) of phosphatidylcholine catalyzed by the enzyme lecithin cholesterol acyl transferase (LCAT). The enzyme also promotes the transfer of cholesterol from cells to HDL. As cholesterol esters accumulate in the lipoprotein core, cholesterol is removed from its surface thus promoting the flow of cholesterol from cell membranes into HDL. This in turn leads to morphological changes in HDL, which grow and become spherical. Subsequently, cholesterol esters are transferred to the other lipoprotein fractions LDL and VLDL, a reaction catalyzed by cholesteryl ester transfer protein. Another enzyme, acyl-CoA:cholesterol acyltransferase (ACAT) synthesizes cholesterol esters from CoA esters of fatty acids and cholesterol. Cholesterol ester hydrolases liberate cholesterol and free fatty acids when required for membrane and lipoprotein formation, and they also provide cholesterol for hormone synthesis in adrenal cells. 1-Stearoyl-cholesterol; 18:0 Cholesterol ester; CE(18:0); CE(18:0/0:0); Cholesterol 1-octadecanoate; Cholesterol 1-octadecanoic acid; Cholesterol 1-stearoate; Cholesterol 1-stearoic acid; Cholesterol Ester(18:0); Cholesterol Ester(18:0/0:0); Cholesteryl 1-octadecanoate; Cholesteryl 1-octadecanoic acid; Cholesteryl 1-stearoate; Cholesteryl 1-stearoic acid None None None 4.66 0.075 5.4 3.22 7.52 8.23 4.34 0.24 2.31 7.795 1.915 9.53 0.16 1.13 0.775 2.87 1.8 2.025 673.3015062_MZ C37H71O8P Un 1.0 None None None None Putative assignment. Phosphatidic Acid with formula C37H71O8P 1-Hexadecanoyl-2-(11Z-octadecenoyl)-sn-phosphatidic acid; 1-Palmitoyl-2-vaccenoyl-sn-glycero-3-phosphate; PA(16:0/18:1); PA(16:0/18:1n7); PA(16:0/18:1w7); PA(34:1); Phosphatidic acid(16:0/18:1); Phosphatidic acid(16:0/18:1n7); Phosphatidic acid(16:0/18:1w7); Phosphatidic acid(34:1) None None None 5.715 6.695 2.54 6.27 7.495 5.89 5.685 4.675 5.84 6.125 5.64 7.0 6.815 6.895 5.12 5.855 7.53 5.165 673.3026922_MZ C37H71O8P Un 1.0 None None None None Putative assignment. Phosphatidic Acid with formula C37H71O8P 1-Hexadecanoyl-2-(11Z-octadecenoyl)-sn-phosphatidic acid; 1-Palmitoyl-2-vaccenoyl-sn-glycero-3-phosphate; PA(16:0/18:1); PA(16:0/18:1n7); PA(16:0/18:1w7); PA(34:1); Phosphatidic acid(16:0/18:1); Phosphatidic acid(16:0/18:1n7); Phosphatidic acid(16:0/18:1w7); Phosphatidic acid(34:1) None None None 5.95 7.555 4.175 7.15 7.535 5.54 6.04 6.36 6.565 7.29 6.715 6.695 6.885 8.16 6.25 5.17 7.99 6.53 673.7330959_MZ C47H78O2 Un 1.0 None None None None Putative assignment. Cholesterol Ester with formula C47H78O2 1-Meadoyl-cholesterol; 20:3(5Z; 8Z; 11Z) Cholesterol ester; CE(20:3); CE(20:3/0:0); CE(20:3n9/0:0); CE(20:3w9/0:0); Cholesterol 1-(5Z; 8Z; 11Z-eicosatrienoate; Cholesterol 1-(5Z; 8Z; 11Z-eicosatrienoate); Cholesterol 1-(5Z; 8Z; 11Z-eicosatrienoic acid; Cholesterol 1-(5Z; 8Z; 11Z-eicosatrienoic acid); Cholesterol 1-meadoate; Cholesterol 1-meadoic acid; Cholesterol Ester(20:3); Cholesterol Ester(20:3/0:0); Cholesterol Ester(20:3n9/0:0); Cholesterol Ester(20:3w9/0:0); Cholesteryl 1-(5Z; 8Z; 11Z-eicosatrienoate; Cholesteryl 1-(5Z; 8Z; 11Z-eicosatrienoate); Cholesteryl 1-(5Z; 8Z; 11Z-eicosatrienoic acid; Cholesteryl 1-(5Z; 8Z; 11Z-eicosatrienoic acid); Cholesteryl 1-meadoate; Cholesteryl 1-meadoic acid None None None 5.44 4.26 7.99 4.72 4.775 7.14 7.21 6.435 5.56 7.405 4.78 6.52 6.95 8.31 8.265 674.2344543_MZ C34H62NO10P Un 1.0 None None None None Putative assignment. PS(14:1(9Z)/14:1(9Z)) is a phosphatidylserine (PS or GPSer). It is a glycerophospholipid in which a phosphorylserine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoserines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PS(14:1(9Z)/14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position and one chain of myristoleic acid at the C-2 position. The myristoleic acid moiety is derived from milk fats, while the myristoleic acid moiety is derived from milk fats. Phosphatidylserine or 1,2-diacyl-sn-glycero-3-phospho-L-serine is distributed widely among animals, plants and microorganisms. It is usually less than 10% of the total phospholipids, the greatest concentration being in myelin from brain tissue. However, it may comprise 10 to 20 mol% of the total phospholipid in the plasma membrane and endoplasmic reticulum of the cell. Phosphatidylserine is an acidic (anionic) phospholipid with three ionizable groups, i.e. the phosphate moiety, the amino group and the carboxyl function. As with other acidic lipids, it exists in nature in salt form, but it has a high propensity to chelate to calcium via the charged oxygen atoms of both the carboxyl and phosphate moieties, modifying the conformation of the polar head group. This interaction may be of considerable relevance to the biological function of phosphatidylserine, especially during bone formation for example. As phosphatidylserine is located entirely on the inner monolayer surface of the plasma membrane (and of other cellular membranes) and it is the most abundant anionic phospholipids. Therefore phosphatidylseriine may make the largest contribution to interfacial effects in membranes involving non-specific electrostatic interactions. This normal distribution is disturbed during platelet activation and cellular apoptosis. In human plasma, 1-stearoyl-2-oleoyl and 1-stearoyl-2-arachidonoyl species predominate, but in brain (especially grey matter), retina and many other tissues 1-stearoyl-2-docosahexaenoyl species are very abundant. Indeed, the ratio of n-3 to n-6 fatty acids in brain phosphatidylserine is very much higher than in most other lipids. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Phosphatidylserines typically carry a net charge of -1 at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PS biosynthesis involves an exchange reaction of serine for ethanolamine in PE. 1; 2-Dimyristoleoyl-rac-glycero-3-phosphoserine; Phosphatidylserine(14:1/14:1); Phosphatidylserine(14:1n5/14:1n5); Phosphatidylserine(14:1w5/14:1w5); Phosphatidylserine(28:2); PS(14:1/14:1); PS(14:1n5/14:1n5); PS(14:1w5/14:1w5); PS(28:2); PSer(14:1/14:1); PSer(14:1n5/14:1n5); PSer(14:1w5/14:1w5); PSer(28:2) None None None 1.92 4.82 3.685 4.26 7.18 3.19 4.3 6.2 6.435 5.9 3.77 6.865 4.995 5.765 4.91 7.53 7.13 674.7301346_MZ C37H74NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C37H74NO7P #N/A None None None 7.04 1.6 2.605 1.65 4.315 675.0817426_MZ C37H69O7P_circa Un 1.0 None None None None Provisional assignment. 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate is an intermediate of ether lipid metabolism. Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate is irreversibly produced from 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl))-sn-glycero-3-phosphoethanolamine via the enzyme phospholipase D (EC: 3.1.4.4). Plasmalogens are glycerol ether phospholipids. They are of two types, alkyl ether (-O-CH2-) and alkenyl ether (-O-CH=CH-). Dihydroxyacetone phosphate (DHAP) serves as the glycerol precursor for the synthesis of plasmalogens. Three major classes of plasmalogens have been identified: choline, ethanolamine and serine derivatives. Ethanolamine plasmalogen is prevalent in myelin. Choline plasmalogen is abundant in cardiac tissue. Usually, the highest proportion of the plasmalogen form is in the ethanolamine class with rather less in choline, and commonly little or none in other phospholipids such as phosphatidylinositol. In choline plasmalogens of most tissues, a higher proportion is often of the O-alkyl rather than the O-alkenyl form, but the reverse tends to be true in heart lipids. In animal tissues, the alkyl and alkenyl moieties in both non-polar and phospholipids tend to be rather simple in composition with 16:0, 18:0 and 18:1 (double bond in position 9) predominating. Ether analogues of triacylglycerols, i.e. 1-alkyldiacyl-sn-glycerols, are present at trace levels only if at all in most animal tissues, but they can be major components of some marine lipids. 2-(9Z; 12Z-Octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate None None None 5.89 6.76 8.015 6.93 7.3 7.2 4.98 7.505 4.075 7.575 1.97 3.27 6.825 2.37 5.305 675.2314244_MZ C37H69O7P_circa Un 1.0 None None None None Provisional assignment. 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate is an intermediate of ether lipid metabolism. Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate is irreversibly produced from 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl))-sn-glycero-3-phosphoethanolamine via the enzyme phospholipase D (EC: 3.1.4.4). Plasmalogens are glycerol ether phospholipids. They are of two types, alkyl ether (-O-CH2-) and alkenyl ether (-O-CH=CH-). Dihydroxyacetone phosphate (DHAP) serves as the glycerol precursor for the synthesis of plasmalogens. Three major classes of plasmalogens have been identified: choline, ethanolamine and serine derivatives. Ethanolamine plasmalogen is prevalent in myelin. Choline plasmalogen is abundant in cardiac tissue. Usually, the highest proportion of the plasmalogen form is in the ethanolamine class with rather less in choline, and commonly little or none in other phospholipids such as phosphatidylinositol. In choline plasmalogens of most tissues, a higher proportion is often of the O-alkyl rather than the O-alkenyl form, but the reverse tends to be true in heart lipids. In animal tissues, the alkyl and alkenyl moieties in both non-polar and phospholipids tend to be rather simple in composition with 16:0, 18:0 and 18:1 (double bond in position 9) predominating. Ether analogues of triacylglycerols, i.e. 1-alkyldiacyl-sn-glycerols, are present at trace levels only if at all in most animal tissues, but they can be major components of some marine lipids. 2-(9Z; 12Z-Octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate None None None 4.55 6.18 0.98 5.43 5.43 1.94 675.2590091_MZ C37H69O7P_circa Un 1.0 None None None None Provisional assignment. 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate is an intermediate of ether lipid metabolism. Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate is irreversibly produced from 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl))-sn-glycero-3-phosphoethanolamine via the enzyme phospholipase D (EC: 3.1.4.4). Plasmalogens are glycerol ether phospholipids. They are of two types, alkyl ether (-O-CH2-) and alkenyl ether (-O-CH=CH-). Dihydroxyacetone phosphate (DHAP) serves as the glycerol precursor for the synthesis of plasmalogens. Three major classes of plasmalogens have been identified: choline, ethanolamine and serine derivatives. Ethanolamine plasmalogen is prevalent in myelin. Choline plasmalogen is abundant in cardiac tissue. Usually, the highest proportion of the plasmalogen form is in the ethanolamine class with rather less in choline, and commonly little or none in other phospholipids such as phosphatidylinositol. In choline plasmalogens of most tissues, a higher proportion is often of the O-alkyl rather than the O-alkenyl form, but the reverse tends to be true in heart lipids. In animal tissues, the alkyl and alkenyl moieties in both non-polar and phospholipids tend to be rather simple in composition with 16:0, 18:0 and 18:1 (double bond in position 9) predominating. Ether analogues of triacylglycerols, i.e. 1-alkyldiacyl-sn-glycerols, are present at trace levels only if at all in most animal tissues, but they can be major components of some marine lipids. 2-(9Z; 12Z-Octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate None None None 3.845 1.92 3.96 2.35 0.77 5.27 675.3039090_MZ C37H69O7P Un 1.0 None None None None Putative assignment. 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate is an intermediate of ether lipid metabolism. Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate is irreversibly produced from 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl))-sn-glycero-3-phosphoethanolamine via the enzyme phospholipase D (EC: 3.1.4.4). Plasmalogens are glycerol ether phospholipids. They are of two types, alkyl ether (-O-CH2-) and alkenyl ether (-O-CH=CH-). Dihydroxyacetone phosphate (DHAP) serves as the glycerol precursor for the synthesis of plasmalogens. Three major classes of plasmalogens have been identified: choline, ethanolamine and serine derivatives. Ethanolamine plasmalogen is prevalent in myelin. Choline plasmalogen is abundant in cardiac tissue. Usually, the highest proportion of the plasmalogen form is in the ethanolamine class with rather less in choline, and commonly little or none in other phospholipids such as phosphatidylinositol. In choline plasmalogens of most tissues, a higher proportion is often of the O-alkyl rather than the O-alkenyl form, but the reverse tends to be true in heart lipids. In animal tissues, the alkyl and alkenyl moieties in both non-polar and phospholipids tend to be rather simple in composition with 16:0, 18:0 and 18:1 (double bond in position 9) predominating. Ether analogues of triacylglycerols, i.e. 1-alkyldiacyl-sn-glycerols, are present at trace levels only if at all in most animal tissues, but they can be major components of some marine lipids. 2-(9Z; 12Z-Octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate None None None 2.91 5.995 3.77 4.01 7.25 4.0 4.02 4.195 4.34 3.795 3.875 3.805 6.145 3.29 2.19 3.45 675.3158489_MZ C37H69O7P Un 1.0 None None None None Putative assignment. 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate is an intermediate of ether lipid metabolism. Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate is irreversibly produced from 2-(9Z,12Z-octadecadienoyl)-1-(1Z-hexadecenyl))-sn-glycero-3-phosphoethanolamine via the enzyme phospholipase D (EC: 3.1.4.4). Plasmalogens are glycerol ether phospholipids. They are of two types, alkyl ether (-O-CH2-) and alkenyl ether (-O-CH=CH-). Dihydroxyacetone phosphate (DHAP) serves as the glycerol precursor for the synthesis of plasmalogens. Three major classes of plasmalogens have been identified: choline, ethanolamine and serine derivatives. Ethanolamine plasmalogen is prevalent in myelin. Choline plasmalogen is abundant in cardiac tissue. Usually, the highest proportion of the plasmalogen form is in the ethanolamine class with rather less in choline, and commonly little or none in other phospholipids such as phosphatidylinositol. In choline plasmalogens of most tissues, a higher proportion is often of the O-alkyl rather than the O-alkenyl form, but the reverse tends to be true in heart lipids. In animal tissues, the alkyl and alkenyl moieties in both non-polar and phospholipids tend to be rather simple in composition with 16:0, 18:0 and 18:1 (double bond in position 9) predominating. Ether analogues of triacylglycerols, i.e. 1-alkyldiacyl-sn-glycerols, are present at trace levels only if at all in most animal tissues, but they can be major components of some marine lipids. 2-(9Z; 12Z-Octadecadienoyl)-1-(1Z-hexadecenyl)-sn-glycero-3-phosphate None None None 7.83 9.05 6.0 8.72 9.67 5.96 8.61 8.125 8.795 9.445 9.01 9.095 9.235 9.97 7.905 8.175 10.5 8.51 677.3376017_MZ C42H58O6 Un 1.0 None None None None Putative assignment. Fucoxanthin is a carotenoid, with formula C40H60O6. It is found as an accessory pigment in the chloroplasts of brown algae and most other heterokonts, giving them a brown or olive-green color. Fucoxanthin absorbs light primarily in the blue-green to yellow-green part of the visible spectrum, peaking at around 510-525 nm by various estimates and absorbing significantly in the range of 450 to 540 nm. -- Wikipedia. 3'-Acetate-(7CI)-6'; 7'-didehydro-5; 6-epoxy-4'; 5; 5'; 6; 7; 8-hexahydro-3; 3'; 5'-trihydroxy-8-oxo-a-carotene; 3'-Acetate-(7CI)-6'; 7'-didehydro-5; 6-epoxy-4'; 5; 5'; 6; 7; 8-hexahydro-3; 3'; 5'-trihydroxy-8-oxo-alpha-carotene; All-trans-Fucoxanthin; Fucoxanthin None None None 3.66 1.745 1.255 0.34 0.755 3.435 0.1 0.27 3.765 677.3548876_MZ C42H58O6 Un 1.0 None None None None Fucoxanthin is a carotenoid, with formula C40H60O6. It is found as an accessory pigment in the chloroplasts of brown algae and most other heterokonts, giving them a brown or olive-green color. Fucoxanthin absorbs light primarily in the blue-green to yellow-green part of the visible spectrum, peaking at around 510-525 nm by various estimates and absorbing significantly in the range of 450 to 540 nm. -- Wikipedia. 3'-Acetate-(7CI)-6'; 7'-didehydro-5; 6-epoxy-4'; 5; 5'; 6; 7; 8-hexahydro-3; 3'; 5'-trihydroxy-8-oxo-a-carotene; 3'-Acetate-(7CI)-6'; 7'-didehydro-5; 6-epoxy-4'; 5; 5'; 6; 7; 8-hexahydro-3; 3'; 5'-trihydroxy-8-oxo-alpha-carotene; All-trans-Fucoxanthin; Fucoxanthin None None None 3.995 3.165 7.59 2.91 5.43 2.88 3.79 5.82 3.26 679.3166067_MZ C43H84O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C43H84O5 1-Palmitoyl-2-lignoceroyl-sn-glycerol; DAG(16:0/24:0); DAG(40:0); DG(16:0/24:0); DG(40:0); Diacylglycerol; Diacylglycerol(16:0/24:0); Diacylglycerol(40:0); Diglyceride None None None 4.385 4.56 4.06 5.36 4.66 3.85 6.06 4.145 5.98 6.19 5.415 3.74 4.755 6.415 4.335 4.365 6.62 4.395 679.3328324_MZ C43H84O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C43H84O5 1-Palmitoyl-2-lignoceroyl-sn-glycerol; DAG(16:0/24:0); DAG(40:0); DG(16:0/24:0); DG(40:0); Diacylglycerol; Diacylglycerol(16:0/24:0); Diacylglycerol(40:0); Diglyceride None None None 4.275 2.77 3.185 3.93 4.29 6.37 4.285 4.965 5.115 3.745 4.5 4.675 5.22 4.22 4.53 4.83 3.96 681.2790952_MZ C36H72NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C36H72NO7P 1-Pentadecanoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(15:0/16:0); GPEtn(31:0); PE(15:0/16:0); PE(31:0); Phophatidylethanolamine(15:0/16:0); Phophatidylethanolamine(31:0) None None None 4.31 3.36 4.23 4.49 4.75 3.375 3.165 4.42 4.22 3.645 5.475 7.16 3.73 3.875 681.2845999_MZ C36H72NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C36H72NO7P 1-Pentadecanoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(15:0/16:0); GPEtn(31:0); PE(15:0/16:0); PE(31:0); Phophatidylethanolamine(15:0/16:0); Phophatidylethanolamine(31:0) None None None 7.61 4.995 7.135 4.29 4.88 8.56 4.985 6.43 4.78 6.28 4.825 7.58 5.225 6.0 5.22 8.355 4.92 5.025 681.7163266_MZ C36H72NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C36H72NO7P 1-Pentadecanoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(15:0/16:0); GPEtn(31:0); PE(15:0/16:0); PE(31:0); Phophatidylethanolamine(15:0/16:0); Phophatidylethanolamine(31:0) None None None 6.125 2.69 3.06 3.61 5.475 4.57 4.33 5.325 5.27 4.9 6.64 6.11 682.2142616_MZ C43H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C43H68O5 1-Linoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:2/22:6); DAG(18:2n6/22:6n3); DAG(18:2w6/22:6w3); DAG(40:8); DG(18:2/22:6); DG(18:2n6/22:6n3); DG(18:2w6/22:6w3); DG(40:8); Diacylglycerol; Diacylglycerol(18:2/22:6); Diacylglycerol(18:2n6/22:6n3); Diacylglycerol(18:2w6/22:6w3); Diacylglycerol(40:8); Diglyceride None None None 3.93 5.335 2.86 4.01 4.675 3.665 2.45 4.2 3.505 4.585 3.88 5.68 5.43 682.3156111_MZ C43H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C43H68O5 1-Linoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:2/22:6); DAG(18:2n6/22:6n3); DAG(18:2w6/22:6w3); DAG(40:8); DG(18:2/22:6); DG(18:2n6/22:6n3); DG(18:2w6/22:6w3); DG(40:8); Diacylglycerol; Diacylglycerol(18:2/22:6); Diacylglycerol(18:2n6/22:6n3); Diacylglycerol(18:2w6/22:6w3); Diacylglycerol(40:8); Diglyceride None None None 1.47 5.6 3.7 1.46 3.93 6.82 683.2327158_MZ C43H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C43H68O5 1-Linoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:2/22:6); DAG(18:2n6/22:6n3); DAG(18:2w6/22:6w3); DAG(40:8); DG(18:2/22:6); DG(18:2n6/22:6n3); DG(18:2w6/22:6w3); DG(40:8); Diacylglycerol; Diacylglycerol(18:2/22:6); Diacylglycerol(18:2n6/22:6n3); Diacylglycerol(18:2w6/22:6w3); Diacylglycerol(40:8); Diglyceride None None None 4.3 3.695 3.97 3.575 4.93 3.6 2.56 3.03 4.01 4.1 4.94 2.99 3.43 6.46 4.93 2.79 683.2336710_MZ C43H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C43H68O5 1-Linoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:2/22:6); DAG(18:2n6/22:6n3); DAG(18:2w6/22:6w3); DAG(40:8); DG(18:2/22:6); DG(18:2n6/22:6n3); DG(18:2w6/22:6w3); DG(40:8); Diacylglycerol; Diacylglycerol(18:2/22:6); Diacylglycerol(18:2n6/22:6n3); Diacylglycerol(18:2w6/22:6w3); Diacylglycerol(40:8); Diglyceride None None None 4.45 6.55 6.48 5.08 4.08 4.25 5.06 4.64 5.64 6.25 3.52 5.75 4.91 4.75 4.17 5.445 684.2630291_MZ C43H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C43H68O5 1-Linoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:2/22:6); DAG(18:2n6/22:6n3); DAG(18:2w6/22:6w3); DAG(40:8); DG(18:2/22:6); DG(18:2n6/22:6n3); DG(18:2w6/22:6w3); DG(40:8); Diacylglycerol; Diacylglycerol(18:2/22:6); Diacylglycerol(18:2n6/22:6n3); Diacylglycerol(18:2w6/22:6w3); Diacylglycerol(40:8); Diglyceride None None None 7.33 1.89 3.76 3.255 684.7747442_MZ C43H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C43H68O5 1-Linoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:2/22:6); DAG(18:2n6/22:6n3); DAG(18:2w6/22:6w3); DAG(40:8); DG(18:2/22:6); DG(18:2n6/22:6n3); DG(18:2w6/22:6w3); DG(40:8); Diacylglycerol; Diacylglycerol(18:2/22:6); Diacylglycerol(18:2n6/22:6n3); Diacylglycerol(18:2w6/22:6w3); Diacylglycerol(40:8); Diglyceride None None None 4.33 5.47 6.79 2.03 685.2565539_MZ C43H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C43H68O5 1-Linoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:2/22:6); DAG(18:2n6/22:6n3); DAG(18:2w6/22:6w3); DAG(40:8); DG(18:2/22:6); DG(18:2n6/22:6n3); DG(18:2w6/22:6w3); DG(40:8); Diacylglycerol; Diacylglycerol(18:2/22:6); Diacylglycerol(18:2n6/22:6n3); Diacylglycerol(18:2w6/22:6w3); Diacylglycerol(40:8); Diglyceride None None None 4.54 7.015 5.145 6.24 5.745 6.34 5.055 4.72 5.26 6.165 6.135 5.85 8.445 6.64 5.65 4.985 7.75 5.655 685.2593548_MZ C43H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C43H68O5 1-Linoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:2/22:6); DAG(18:2n6/22:6n3); DAG(18:2w6/22:6w3); DAG(40:8); DG(18:2/22:6); DG(18:2n6/22:6n3); DG(18:2w6/22:6w3); DG(40:8); Diacylglycerol; Diacylglycerol(18:2/22:6); Diacylglycerol(18:2n6/22:6n3); Diacylglycerol(18:2w6/22:6w3); Diacylglycerol(40:8); Diglyceride None None None 4.75 5.675 3.18 6.91 2.41 685.2705626_MZ C43H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C43H68O5 1-Linoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:2/22:6); DAG(18:2n6/22:6n3); DAG(18:2w6/22:6w3); DAG(40:8); DG(18:2/22:6); DG(18:2n6/22:6n3); DG(18:2w6/22:6w3); DG(40:8); Diacylglycerol; Diacylglycerol(18:2/22:6); Diacylglycerol(18:2n6/22:6n3); Diacylglycerol(18:2w6/22:6w3); Diacylglycerol(40:8); Diglyceride None None None 6.24 4.26 5.92 1.41 1.4 4.37 687.2702415_MZ C37H72NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C37H72NO8P 1-Myristoleoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine; GPCho(14:1/15:0); GPCho(14:1n5/15:0); GPCho(14:1w5/15:0); GPCho(29:1); Lecithin; PC(14:1/15:0); PC(14:1n5/15:0); PC(14:1w5/15:0); PC(29:1); Phosphatidylcholine(14:1/15:0); Phosphatidylcholine(14:1n5/15:0); Phosphatidylcholine(14:1w5/15:0); Phosphatidylcholine(29:1) None None None 4.46 7.5 4.075 6.14 7.175 4.23 3.295 6.54 7.335 6.325 5.315 6.285 7.335 5.085 6.14 7.01 6.25 687.2705022_MZ C37H72NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C37H72NO8P 1-Myristoleoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine; GPCho(14:1/15:0); GPCho(14:1n5/15:0); GPCho(14:1w5/15:0); GPCho(29:1); Lecithin; PC(14:1/15:0); PC(14:1n5/15:0); PC(14:1w5/15:0); PC(29:1); Phosphatidylcholine(14:1/15:0); Phosphatidylcholine(14:1n5/15:0); Phosphatidylcholine(14:1w5/15:0); Phosphatidylcholine(29:1) None None None 4.915 5.42 3.29 3.26 3.3 3.1 5.705 6.72 3.38 3.8 7.49 5.34 7.28 6.94 687.2710218_MZ C37H72NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C37H72NO8P 1-Myristoleoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine; GPCho(14:1/15:0); GPCho(14:1n5/15:0); GPCho(14:1w5/15:0); GPCho(29:1); Lecithin; PC(14:1/15:0); PC(14:1n5/15:0); PC(14:1w5/15:0); PC(29:1); Phosphatidylcholine(14:1/15:0); Phosphatidylcholine(14:1n5/15:0); Phosphatidylcholine(14:1w5/15:0); Phosphatidylcholine(29:1) None None None 4.225 5.835 6.91 4.35 4.14 4.62 5.285 5.16 4.975 6.27 4.175 8.33 6.445 4.38 4.42 7.92 4.755 689.2829842_MZ C37H72NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C37H72NO8P 1-Myristoleoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine; GPCho(14:1/15:0); GPCho(14:1n5/15:0); GPCho(14:1w5/15:0); GPCho(29:1); Lecithin; PC(14:1/15:0); PC(14:1n5/15:0); PC(14:1w5/15:0); PC(29:1); Phosphatidylcholine(14:1/15:0); Phosphatidylcholine(14:1n5/15:0); Phosphatidylcholine(14:1w5/15:0); Phosphatidylcholine(29:1) None None None 8.275 9.03 6.19 8.18 7.18 5.38 6.995 7.055 8.24 9.66 7.795 5.86 8.685 9.765 7.625 8.305 7.98 8.755 689.5338903_MZ C37H74NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C37H74NO8P 1-Myristoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine; GPCho(14:0/15:0); GPCho(29:0); Lecithin; PC(14:0/15:0); PC(29:0); Phosphatidylcholine(14:0/15:0); Phosphatidylcholine(29:0) None None None 4.4 4.01 2.7 6.56 4.86 2.95 6.83 1.39 6.64 5.8 5.325 690.2164200_MZ C37H74NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C37H74NO8P 1-Myristoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine; GPCho(14:0/15:0); GPCho(29:0); Lecithin; PC(14:0/15:0); PC(29:0); Phosphatidylcholine(14:0/15:0); Phosphatidylcholine(29:0) None None None 5.365 6.655 5.65 6.91 5.79 6.33 4.815 6.35 3.85 6.29 6.47 5.025 6.855 5.07 5.37 7.28 5.62 5.555 690.2443711_MZ C37H74NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C37H74NO8P 1-Myristoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine; GPCho(14:0/15:0); GPCho(29:0); Lecithin; PC(14:0/15:0); PC(29:0); Phosphatidylcholine(14:0/15:0); Phosphatidylcholine(29:0) None None None 4.115 5.25 3.42 4.75 5.705 4.415 4.075 5.39 5.73 4.405 6.155 5.555 5.225 3.45 3.85 5.13 4.62 690.2684940_MZ C37H74NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C37H74NO8P 1-Myristoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine; GPCho(14:0/15:0); GPCho(29:0); Lecithin; PC(14:0/15:0); PC(29:0); Phosphatidylcholine(14:0/15:0); Phosphatidylcholine(29:0) None None None 2.03 0.98 1.72 4.245 3.22 5.555 2.35 6.1 1.9 2.52 692.2570364_MZ C37H74NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C37H74NO8P 1-Myristoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine; GPCho(14:0/15:0); GPCho(29:0); Lecithin; PC(14:0/15:0); PC(29:0); Phosphatidylcholine(14:0/15:0); Phosphatidylcholine(29:0) None None None 3.89 5.295 2.96 4.33 6.62 5.705 4.015 4.315 5.985 6.005 5.83 6.595 6.27 4.885 4.53 6.02 4.73 695.2746665_MZ C20H26N10O13P2 Un 1.0 None None None None Putative assignment. Diadenosine diphosphate is a member of the diadenosine polyphosphates. Diadenosine diphosphate is typically synthesized from ADP-ribosyl cyclases. Diadenosine polyphosphates are members of a group of dinucleoside polyphosphates that are ubiquitous, naturally occurring molecules. They form a recently identified class of compounds derived from ATP and consist of two adenosine molecules bridged by up to six phosphate groups. These compounds are stored in high concentrations in platelet dense granules and are released when platelets become activated. Some of the compounds promote platelet aggregation, while others are inhibitory. Possible roles as neurotransmitters, extracellular signalling molecules or 'alarmones' secreted by cells in response to physiologically stressful stimuli have been postulated. Recent studies suggest a role for these compounds in atrial and synaptic neurotransmission. Studies using isolated mesenteric arteries indicate an important role of phosphate chain length in determining whether diadenosine polyphosphates produce vasodilatation or vasoconstriction, but in the coronary circulation, diadenosine polyphosphates generally produce vasodilatation via mechanisms thought to involve release of NO or prostacyclin (PGI2). They produce cardiac electrophysiological effects by altering ventricular refractoriness at submicromolar concentrations and reduce heart rate. Mechanisms involving KATP channels have been proposed in addition to the involvement of P1- and P2-purinergic receptors and the specific diadenosine polyphosphate receptor identified on isolated cardiac myocytes. Clinical evidence suggests a role for diadenosine polyphosphates in hypertensive patients and those with the Chediak-Higashi syndrome. (PMID: 10434992). Diadenosine pyrophosphate; Diadenosine-5'; 5'-pyrophosphate; P(1); P(2)-Di(adenosine 5'-)diphosphate; P(1); P(2)-Diadenosine-5'-pyrophosphate None None None 3.18 7.67 2.26 8.14 5.51 1.32 4.8 4.265 3.61 2.94 5.08 3.975 3.275 4.49 4.375 696.3301945_MZ C37H38N4O10_circa Un 1.0 None None None None Provisional assignment. Pentacarboxylporphyrin I is a bile product that arises from the conversion of Pentacarboxylporphyrinogen I to Pentacarboxylporphyrin I by porphyrinogen carboxy-lyase (EC 4.1.1.37). 21H; 23H-Porphinepentacarboxylate; 21H; 23H-Porphinepentacarboxylic acid; 3-(Carboxymethyl)-8; 13; 17-trimethyl-2; 7; 12; 18-Porphinetetrapropionate; 3-(Carboxymethyl)-8; 13; 17-trimethyl-2; 7; 12; 18-Porphinetetrapropionic acid; Pentacarboxylic acid porphyrin I; Pentacarboxyporphyrin I None None None 2.08 4.76 5.02 1.66 3.59 5.49 697.4710619_MZ C43H82O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C43H82O5 1-Palmitoyl-2-nervonoyl-sn-glycerol; DAG(16:0/24:1); DAG(16:0/24:1n9); DAG(16:0/24:1w9); DAG(40:1); DG(16:0/24:1); DG(16:0/24:1n9); DG(16:0/24:1w9); DG(40:1); Diacylglycerol; Diacylglycerol(16:0/24:1); Diacylglycerol(16:0/24:1n9); Diacylglycerol(16:0/24:1w9); Diacylglycerol(40:1); Diglyceride None None None 5.905 4.255 4.825 4.95 4.02 3.86 4.02 3.89 4.5 3.785 4.66 4.73 4.205 3.42 3.61 4.94 5.14 4.915 698.3211249_MZ C29H33N9O12 Un 1.0 None None None None Putative assignment. Pteroyltriglutamic acid is a crystalline conjugate of folic acid containing three molecules of glutamic acid instead of one and having the general properties of a polypeptide. (http://medical-dictionary.thefreedictionary.com/pteropterin). As a measure of enterocyte function, the deconjugation of Pteroylpolyglutamic acid (pteroyl-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamic acid) to folic acid and subsequent active absorption was measured in 19 patients with progressive systemic sclerosis and compared with 14 controls. The absorption step of folic acid was identical in the two groups, while deconjugation of pteroyl-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamic acid was significantly decreased in the patients with progressive systemic sclerosis. This observation suggests a primary epithelial defect of the small intestine in patients with progressive systemic sclerosis. (PMID 3583071). Glutamyl hydrolase cleaves the poly-g-glutamate chain folate and antifolate poly-g-glutamates. Its cellular location is lysosomal with large amts. of the enzyme constitutively secreted. The highest levels of glutamyl hydrolase mRNA in humans is found in the liver and kidney. (PMID: 10598552). N-[N-(N-pteroyl-L-gamma-glutamyl)-L-gamma-glutamyl]-Glutamic acid; Folic acid diglutamate; N-[4-[[(2-Amino-1; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-Glutamic acid; N-[N-[N-[4-[[(2-Amino-1; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-.gamma.-glutamyl]-L-.gamma.-glutamyl]- L-Glutamic acid; Pteropterin; Pteroyl-gamma-triglutamic acid; Pteroyl-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamic acid; Pteroyltri-gamma-L-glutamic acid; Pteroyltriglutamic acid None None None 6.63 8.67 6.005 7.61 7.07 3.82 8.09 6.765 7.405 8.415 8.445 6.925 7.645 8.445 7.17 6.015 8.1 7.18 699.2140022_MZ C47H84O2_circa Un 1.0 None None None None Provisional assignment. CE(20:0) is a cholesterol fatty acid ester or simply a cholesterol ester (CE). Cholesterol esters are cholesterol molecules with long-chain fatty acids linked to the hydroxyl group. They are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesterol esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesterol esters tend to contain relatively high proportions of C18 fatty acids. Cholesterol esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesterol esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesterol esters in high-density lipoproteins (HDL) are synthesized largely by transfer of fatty acids to cholesterol from position sn-2 (or C-2) of phosphatidylcholine catalyzed by the enzyme lecithin cholesterol acyl transferase (LCAT). The enzyme also promotes the transfer of cholesterol from cells to HDL. As cholesterol esters accumulate in the lipoprotein core, cholesterol is removed from its surface thus promoting the flow of cholesterol from cell membranes into HDL. This in turn leads to morphological changes in HDL, which grow and become spherical. Subsequently, cholesterol esters are transferred to the other lipoprotein fractions LDL and VLDL, a reaction catalyzed by cholesteryl ester transfer protein. Another enzyme, acyl-CoA:cholesterol acyltransferase (ACAT) synthesizes cholesterol esters from CoA esters of fatty acids and cholesterol. Cholesterol ester hydrolases liberate cholesterol and free fatty acids when required for membrane and lipoprotein formation, and they also provide cholesterol for hormone synthesis in adrenal cells. 1-Arachidonyl-cholesterol; 20:0 Cholesterol ester; CE(20:0); CE(20:0/0:0); Cholest-5-en-3b-yl eicosanoate; Cholest-5-en-3b-yl eicosanoic acid; Cholesterol 1-arachidonyl; Cholesterol 1-eicosanoate; Cholesterol 1-eicosanoic acid; Cholesterol arachidate; Cholesterol Ester(20:0); Cholesterol Ester(20:0/0:0); Cholesteryl 1-arachidonyl; Cholesteryl 1-eicosanoate; Cholesteryl 1-eicosanoic acid; Cholesteryl arachidate; Cholesteryl eicosanoate; Cholesteryl eicosanoic acid; Eicosanoate; Eicosanoic acid; Eicosanoic acidcholesteryl ester None None None 3.755 5.715 2.89 5.99 4.285 3.15 4.51 3.87 4.295 4.965 4.14 5.66 3.21 4.035 2.94 3.7 3.965 703.3348063_MZ C45H84O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C45H84O5 1-Vaccenoyl-2-nervonoyl-sn-glycerol; DAG(18:1/24:1); DAG(18:1n7/24:1n9); DAG(18:1w7/24:1w9); DAG(42:2); DG(18:1/24:1); DG(18:1n7/24:1n9); DG(18:1w7/24:1w9); DG(42:2); Diacylglycerol; Diacylglycerol(18:1/24:1); Diacylglycerol(18:1n7/24:1n9); Diacylglycerol(18:1w7/24:1w9); Diacylglycerol(42:2); Diglyceride None None None 1.38 3.53 6.86 1.83 2.02 1.37 0.61 703.6347668_MZ C45H84O5 Un 1.0 None None None None Diglyceride with formula C45H84O5 1-Vaccenoyl-2-nervonoyl-sn-glycerol; DAG(18:1/24:1); DAG(18:1n7/24:1n9); DAG(18:1w7/24:1w9); DAG(42:2); DG(18:1/24:1); DG(18:1n7/24:1n9); DG(18:1w7/24:1w9); DG(42:2); Diacylglycerol; Diacylglycerol(18:1/24:1); Diacylglycerol(18:1n7/24:1n9); Diacylglycerol(18:1w7/24:1w9); Diacylglycerol(42:2); Diglyceride None None None 3.58 8.775 9.83 4.23 4.99 9.87 2.71 703.9690551_MZ C45H84O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C45H84O5 1-Vaccenoyl-2-nervonoyl-sn-glycerol; DAG(18:1/24:1); DAG(18:1n7/24:1n9); DAG(18:1w7/24:1w9); DAG(42:2); DG(18:1/24:1); DG(18:1n7/24:1n9); DG(18:1w7/24:1w9); DG(42:2); Diacylglycerol; Diacylglycerol(18:1/24:1); Diacylglycerol(18:1n7/24:1n9); Diacylglycerol(18:1w7/24:1w9); Diacylglycerol(42:2); Diglyceride None None None 4.29 8.435 9.6 5.4 9.59 704.3026907_MZ C45H84O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C45H84O5 1-Vaccenoyl-2-nervonoyl-sn-glycerol; DAG(18:1/24:1); DAG(18:1n7/24:1n9); DAG(18:1w7/24:1w9); DAG(42:2); DG(18:1/24:1); DG(18:1n7/24:1n9); DG(18:1w7/24:1w9); DG(42:2); Diacylglycerol; Diacylglycerol(18:1/24:1); Diacylglycerol(18:1n7/24:1n9); Diacylglycerol(18:1w7/24:1w9); Diacylglycerol(42:2); Diglyceride None None None 1.92 9.31 7.44 4.82 0.87 6.08 3.21 1.35 1.48 0.17 2.08 705.3289048_MZ C45H86O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C45H86O5 1-Stearoyl-2-nervonoyl-sn-glycerol; DAG(18:0/24:1); DAG(18:0/24:1n9); DAG(18:0/24:1w9); DAG(42:1); DG(18:0/24:1); DG(18:0/24:1n9); DG(18:0/24:1w9); DG(42:1); Diacylglycerol; Diacylglycerol(18:0/24:1); Diacylglycerol(18:0/24:1n9); Diacylglycerol(18:0/24:1w9); Diacylglycerol(42:1); Diglyceride None None None 3.05 4.71 2.78 1.715 1.53 3.4 1.49 705.3316479_MZ C45H86O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C45H86O5 1-Stearoyl-2-nervonoyl-sn-glycerol; DAG(18:0/24:1); DAG(18:0/24:1n9); DAG(18:0/24:1w9); DAG(42:1); DG(18:0/24:1); DG(18:0/24:1n9); DG(18:0/24:1w9); DG(42:1); Diacylglycerol; Diacylglycerol(18:0/24:1); Diacylglycerol(18:0/24:1n9); Diacylglycerol(18:0/24:1w9); Diacylglycerol(42:1); Diglyceride None None None 0.07 3.7 4.37 3.71 1.62 1.54 0.43 0.11 2.29 1.01 706.2827835_MZ C26H45NO21 Un 1.0 None None None None (a-D-mannosyl)2-b-D-mannosyl-N-acetylglucosamine or Lacto-N-tetraose or Neolactotetraose or Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp (alpha-D-mannosyl)2-beta-D-mannosyl-N-acetylglucosamine; (alpha-delta-mannosyl)2-beta-delta-mannosyl-N-acetylglucosamine; Not Available None None None 8.17 2.76 8.3 5.83 2.61 2.84 3.37 1.81 706.3910784_MZ C38H74NO7P Un 1.0 None None None None Putative assignment. Phosphatidylcholine with formula C38H74NO7P 1-Myristoleoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine; GPCho(14:1/16:0); GPCho(14:1n5/16:0); GPCho(14:1w5/16:0); GPCho(30:1); Lecithin; PC(14:1/16:0); PC(14:1n5/16:0); PC(14:1w5/16:0); PC(30:1); Phosphatidylcholine(14:1/16:0); Phosphatidylcholine(14:1n5/16:0); Phosphatidylcholine(14:1w5/16:0); Phosphatidylcholine(30:1) None None None 4.75 4.295 4.95 4.76 3.985 6.08 5.82 4.985 5.09 6.475 3.44 2.595 6.335 6.32 4.57 6.06 6.56 706.3982752_MZ C38H74NO7P Un 1.0 None None None None Putative assignment. Phosphatidylcholine with formula C38H74NO7P 1-Myristoleoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine; GPCho(14:1/16:0); GPCho(14:1n5/16:0); GPCho(14:1w5/16:0); GPCho(30:1); Lecithin; PC(14:1/16:0); PC(14:1n5/16:0); PC(14:1w5/16:0); PC(30:1); Phosphatidylcholine(14:1/16:0); Phosphatidylcholine(14:1n5/16:0); Phosphatidylcholine(14:1w5/16:0); Phosphatidylcholine(30:1) None None None 5.58 4.42 4.0 4.1 1.1 7.325 6.15 6.005 6.11 6.23 5.64 2.945 6.31 6.92 5.76 5.8 6.035 707.2650274_MZ C38H74NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C38H74NO7P 1-Myristoleoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine; GPCho(14:1/16:0); GPCho(14:1n5/16:0); GPCho(14:1w5/16:0); GPCho(30:1); Lecithin; PC(14:1/16:0); PC(14:1n5/16:0); PC(14:1w5/16:0); PC(30:1); Phosphatidylcholine(14:1/16:0); Phosphatidylcholine(14:1n5/16:0); Phosphatidylcholine(14:1w5/16:0); Phosphatidylcholine(30:1) None None None 3.56 3.725 4.72 6.53 5.07 5.05 3.35 5.055 5.515 5.43 3.405 6.22 3.69 707.7605972_MZ C38H74NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C38H74NO7P 1-Myristoleoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine; GPCho(14:1/16:0); GPCho(14:1n5/16:0); GPCho(14:1w5/16:0); GPCho(30:1); Lecithin; PC(14:1/16:0); PC(14:1n5/16:0); PC(14:1w5/16:0); PC(30:1); Phosphatidylcholine(14:1/16:0); Phosphatidylcholine(14:1n5/16:0); Phosphatidylcholine(14:1w5/16:0); Phosphatidylcholine(30:1) None None None 2.3 3.38 5.955 2.23 2.49 3.645 4.375 3.39 5.4 5.06 4.06 2.82 4.99 3.14 708.3682992_MZ C38H74NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C38H74NO7P 1-Myristoleoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine; GPCho(14:1/16:0); GPCho(14:1n5/16:0); GPCho(14:1w5/16:0); GPCho(30:1); Lecithin; PC(14:1/16:0); PC(14:1n5/16:0); PC(14:1w5/16:0); PC(30:1); Phosphatidylcholine(14:1/16:0); Phosphatidylcholine(14:1n5/16:0); Phosphatidylcholine(14:1w5/16:0); Phosphatidylcholine(30:1) None None None 2.99 3.625 3.29 3.67 4.39 2.7 3.84 3.485 4.36 4.44 3.735 5.43 4.3 5.3 3.9 711.3882369_MZ C39H70NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C39H70NO8P 1-Myristoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine; GPEtn(14:0/20:4); GPEtn(14:0/20:4n6); GPEtn(14:0/20:4w6); GPEtn(34:4); PE(14:0/20:4); PE(14:0/20:4n6); PE(14:0/20:4w6); PE(34:4); Phophatidylethanolamine(14:0/20:4); Phophatidylethanolamine(14:0/20:4n6); Phophatidylethanolamine(14:0/20:4w6); Phophatidylethanolamine(34:4) None None None 3.665 6.975 5.57 5.09 2.55 5.08 4.695 5.42 6.01 5.825 4.545 5.705 6.345 5.725 7.84 6.165 713.4018832_MZ C45H74O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C45H74O5 1-Eicosenoyl-2-docosahexaenoyl-sn-glycerol; DAG(20:1/22:6); DAG(20:1n9/22:6n3); DAG(20:1w9/22:6w3); DAG(42:7); DG(20:1/22:6); DG(20:1n9/22:6n3); DG(20:1w9/22:6w3); DG(42:7); Diacylglycerol; Diacylglycerol(20:1/22:6); Diacylglycerol(20:1n9/22:6n3); Diacylglycerol(20:1w9/22:6w3); Diacylglycerol(42:7); Diglyceride None None None 3.54 6.995 6.91 5.825 4.885 4.94 5.245 6.55 6.175 4.465 8.105 6.365 6.205 8.67 6.8 714.1443503_MZ C39H74NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C39H74NO8P 1-Myristoyl-2-eicosadienoyl-sn-glycero-3-phosphoethanolamine; GPEtn(14:0/20:2); GPEtn(14:0/20:2n6); GPEtn(14:0/20:2w6); GPEtn(34:2); PE(14:0/20:2); PE(14:0/20:2n6); PE(14:0/20:2w6); PE(34:2); Phophatidylethanolamine(14:0/20:2); Phophatidylethanolamine(14:0/20:2n6); Phophatidylethanolamine(14:0/20:2w6); Phophatidylethanolamine(34:2) None None None 2.05 5.3 5.04 5.41 1.31 3.18 2.11 4.69 5.365 2.84 4.035 1.83 2.67 3.39 5.12 719.4615753_MZ C49H80O2 Un 1.0 None None None None Putative assignment. Cholesteryl docosatetraenoic acid is a cholesteryl ester. A cholesteryl ester is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). Docosatetraenoic acid is one of the main polyunsaturated fatty acids (PUFA) present in the brain, a lipid-rich organ containing mostly complex polar phospholipids, sphingolipids, gangliosides and cholesterol. Cholesteryl docosatetraenoic acid has been found in triglycerides-rich cells such as monocyte-derived macrophages. Docosatetraenoic acid is increased in plasma in children with protein-calorie malnutrition (PCM). (PMID: 17392137, 10424250, 9162758). 22:4 Cholesterol ester; Cholest-5-en-3beta-yl (7Z; 10Z; 13Z; 16Z-docosatetraenoate; Cholest-5-en-3beta-yl (7Z; 10Z; 13Z; 16Z-docosatetraenoic acid; Cholesteryl docosatetraenoate; Cholesteryl docosatetraenoic acid None None None 3.86 0.02 3.71 2.745 4.89 4.41 4.325 5.845 0.77 1.55 3.425 3.965 3.91 720.3837041_MZ C49H80O2_circa Un 1.0 None None None None Provisional assignment. Cholesteryl docosatetraenoic acid is a cholesteryl ester. A cholesteryl ester is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). Docosatetraenoic acid is one of the main polyunsaturated fatty acids (PUFA) present in the brain, a lipid-rich organ containing mostly complex polar phospholipids, sphingolipids, gangliosides and cholesterol. Cholesteryl docosatetraenoic acid has been found in triglycerides-rich cells such as monocyte-derived macrophages. Docosatetraenoic acid is increased in plasma in children with protein-calorie malnutrition (PCM). (PMID: 17392137, 10424250, 9162758). 22:4 Cholesterol ester; Cholest-5-en-3beta-yl (7Z; 10Z; 13Z; 16Z-docosatetraenoate; Cholest-5-en-3beta-yl (7Z; 10Z; 13Z; 16Z-docosatetraenoic acid; Cholesteryl docosatetraenoate; Cholesteryl docosatetraenoic acid None None None 4.67 4.94 2.63 6.135 5.745 5.28 3.73 7.0 6.255 7.6 4.81 5.04 7.44 722.3965351_MZ C20H26N10O12P2S2_circa Un 1.0 None None None None Provisional assignment. Molybdopterin-AMP is involved in molybdenum cofactor biosynthesis. ATP reacts with molybdopterin to produce molybdopterin-AMP and diphosphate. Molybdopterin-AMP reacts with molybdate to produce molybdenum cofactor, AMP, and H2O. Adenylated molybdopterin None None None 9.36 8.16 9.14 8.21 7.955 8.83 9.1 9.485 8.645 9.095 10.04 7.525 7.415 10.015 10.075 9.4 9.47 10.49 723.3201696_MZ C20H26N10O12P2S2_circa Un 1.0 None None None None Provisional assignment. Molybdopterin-AMP is involved in molybdenum cofactor biosynthesis. ATP reacts with molybdopterin to produce molybdopterin-AMP and diphosphate. Molybdopterin-AMP reacts with molybdate to produce molybdenum cofactor, AMP, and H2O. Adenylated molybdopterin None None None 5.27 6.225 3.44 0.96 4.2 729.4569029_MZ C49H78O4 Un 1.0 None None None None Putative assignment. Ubiquinol 8 is a ubiquinol in which the polyprenyl substituent is octaprenyl. Ubiquinol-8 is the reduced form of Ubiquinone-8. Ubiquinone (also known as coenzyme Q) is an isoprenoid quinone that functions as an electron carrier in membranes. In eukaryotes ubiquinone is found mostly within the inner mitochondrial membrane, where it functions in respiratory electron transport, transferring two electrons from either complex I (NADH dehydrogenase) or complex II (succinate-ubiquinone reductase) to complex III (bc1 complex). The quinone nucleus of ubiquinone is derived directly from 4-hydroxybenzoate, while the isoprenoid subunits of the polyisoprenoid tail are synthesized via the methylerythritol phosphate pathway, which feeds isoprene units into the Polyprenyl Biosynthesis pathways. The number of isoprenoid subunits in the ubiquinone side chain vary in different species. For example, Saccharomyces cerevisiae has 6 such subunits, Escherichia coli K-12 has 8, rat and mouse have 9, and Homo sapiens has 10. Ubiquinol-8 is effective as an anti-oxidant. By donating one of its hydrogen atoms to become the free-radical semiquinone (.Q-), it can neutralize a lipid peroxyl radical. The free-radical semiquinone is then restored to a non-free-radical state by the respiratory chain Q cycle. ubiquinol or the free-radical semiquinone can also regenerate the Vitamin E tocopheroxyl radical by electron donation (http://www.benbest.com/nutrceut/CoEnzymeQ.html). Ubiquinol(8); Ubiquinol-8 None None None 2.92 3.89 0.02 2.575 0.85 1.44 0.35 0.19 4.23 2.45 6.42 1.715 735.2968210_MZ C47H72O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C47H72O5 1-Adrenoyl-2-docosahexaenoyl-sn-glycerol; DAG(22:4/22:6); DAG(22:4n6/22:6n3); DAG(22:4w6/22:6w3); DAG(44:10); DG(22:4/22:6); DG(22:4n6/22:6n3); DG(22:4w6/22:6w3); DG(44:10); Diacylglycerol; Diacylglycerol(22:4/22:6); Diacylglycerol(22:4n6/22:6n3); Diacylglycerol(22:4w6/22:6w3); Diacylglycerol(44:10); Diglyceride None None None 6.415 7.75 8.185 2.93 4.855 3.8 739.2765691_MZ C41H76NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C41H76NO8P 1-Pentadecanoyl-2-g-linolenoyl-sn-glycero-3-phosphocholine; 1-Pentadecanoyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine; GPCho(15:0/18:3); GPCho(15:0/18:3n6); GPCho(15:0/18:3w6); GPCho(33:3); Lecithin; PC(15:0/18:3); PC(15:0/18:3n6); PC(15:0/18:3w6); PC(33:3); Phosphatidylcholine(15:0/18:3); Phosphatidylcholine(15:0/18:3n6); Phosphatidylcholine(15:0/18:3w6); Phosphatidylcholine(33:3) None None None 3.53 3.875 4.06 4.91 4.72 5.15 5.195 4.665 3.93 3.28 6.25 3.775 4.835 3.92 5.31 5.27 740.2925800_MZ C41H76NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C41H76NO8P 1-Pentadecanoyl-2-g-linolenoyl-sn-glycero-3-phosphocholine; 1-Pentadecanoyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine; GPCho(15:0/18:3); GPCho(15:0/18:3n6); GPCho(15:0/18:3w6); GPCho(33:3); Lecithin; PC(15:0/18:3); PC(15:0/18:3n6); PC(15:0/18:3w6); PC(33:3); Phosphatidylcholine(15:0/18:3); Phosphatidylcholine(15:0/18:3n6); Phosphatidylcholine(15:0/18:3w6); Phosphatidylcholine(33:3) None None None 5.3 3.23 4.88 3.13 4.72 3.49 0.98 5.17 3.84 7.66 4.66 3.655 743.0369271_MZ C41H74NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C41H74NO7P 1-g-Linolenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphoethanolamine; 1-gamma-Linolenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(18:3/18:1); GPEtn(18:3n6/18:1n7); GPEtn(18:3w6/18:1w7); GPEtn(36:4); PE(18:3/18:1); PE(18:3n6/18:1n7); PE(18:3w6/18:1w7); PE(36:4); Phophatidylethanolamine(18:3/18:1); Phophatidylethanolamine(18:3n6/18:1n7); Phophatidylethanolamine(18:3w6/18:1w7); Phophatidylethanolamine(36:4) None None None 8.95 7.705 8.16 7.59 7.815 8.61 7.925 8.745 7.31 7.455 8.235 8.155 7.285 7.65 9.055 8.96 7.8 8.325 745.3585883_MZ C43H74NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C43H74NO7P 1-Eicosapentaenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(20:5/18:1); GPEtn(20:5n3/18:1n7); GPEtn(20:5w3/18:1w7); GPEtn(38:6); PE(20:5/18:1); PE(20:5n3/18:1n7); PE(20:5w3/18:1w7); PE(38:6); Phophatidylethanolamine(20:5/18:1); Phophatidylethanolamine(20:5n3/18:1n7); Phophatidylethanolamine(20:5w3/18:1w7); Phophatidylethanolamine(38:6) None None None 3.285 4.92 4.89 2.87 6.34 3.985 6.4 6.33 5.55 5.1 4.05 3.825 5.405 3.11 5.91 4.515 745.4677891_MZ C43H74NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C43H74NO7P 1-Eicosapentaenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(20:5/18:1); GPEtn(20:5n3/18:1n7); GPEtn(20:5w3/18:1w7); GPEtn(38:6); PE(20:5/18:1); PE(20:5n3/18:1n7); PE(20:5w3/18:1w7); PE(38:6); Phophatidylethanolamine(20:5/18:1); Phophatidylethanolamine(20:5n3/18:1n7); Phophatidylethanolamine(20:5w3/18:1w7); Phophatidylethanolamine(38:6) None None None 2.44 2.0 4.4 3.05 6.175 5.55 2.44 4.18 5.15 1.76 747.1527633_MZ C42H81NO8_circa Un 1.0 None None None None Provisional assignment. Glucosylceramide (d18:1/18:0) or Galactosylceramide (d18:1/18:0) a-GalCer; alpha-GalCer; Cerebroside; D-Galactosyl-N-acylsphingosine; D-Galactosylceramide; delta-Galactosyl-N-acylsphingosine; delta-Galactosylceramide; Gal-b-Cer; Gal-beta-1-1'Cer; Gal-beta-Cer; Galactocerebroside; Galactosylceramide; GalCer; N-(Octadecanoyl)-1-b-galactosyl-sphing-4-enine; N-(Octadecanoyl)-1-beta-galactosyl-sphing-4-enine None None None 3.35 2.87 4.41 3.89 3.19 747.3731146_MZ C42H81NO8_circa Un 1.0 None None None None Provisional assignment. Glucosylceramide (d18:1/18:0) or Galactosylceramide (d18:1/18:0) a-GalCer; alpha-GalCer; Cerebroside; D-Galactosyl-N-acylsphingosine; D-Galactosylceramide; delta-Galactosyl-N-acylsphingosine; delta-Galactosylceramide; Gal-b-Cer; Gal-beta-1-1'Cer; Gal-beta-Cer; Galactocerebroside; Galactosylceramide; GalCer; N-(Octadecanoyl)-1-b-galactosyl-sphing-4-enine; N-(Octadecanoyl)-1-beta-galactosyl-sphing-4-enine None None None 2.82 4.34 2.96 4.36 3.855 4.3 6.43 3.515 5.96 6.08 5.115 3.41 3.92 5.725 4.695 5.85 5.325 749.1689097_MZ C42H72NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C42H72NO8P 1-Myristoleoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; GPCho(14:1/20:5); GPCho(14:1n5/20:5n3); GPCho(14:1w5/20:5w3); GPCho(34:6); Lecithin; PC(14:1/20:5); PC(14:1n5/20:5n3); PC(14:1w5/20:5w3); PC(34:6); Phosphatidylcholine(14:1/20:5); Phosphatidylcholine(14:1n5/20:5n3); Phosphatidylcholine(14:1w5/20:5w3); Phosphatidylcholine(34:6) None None None 5.38 5.825 6.945 3.5 6.97 8.04 3.925 5.715 3.78 3.03 6.515 5.515 6.165 4.415 5.58 8.67 4.27 5.79 752.3323526_MZ C40H68NO10P Un 1.0 None None None None Putative assignment. Phosphatidylserine with formula C40H68NO10P 1-Myristoleoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(14:1/20:4); Phosphatidylserine(14:1n5/20:4n6); Phosphatidylserine(14:1w5/20:4w6); Phosphatidylserine(34:5); PS(14:1/20:4); PS(14:1n5/20:4n6); PS(14:1w5/20:4w6); PS(34:5); PSer(14:1/20:4); PSer(14:1n5/20:4n6); PSer(14:1w5/20:4w6); PSer(34:5) None None None 3.225 3.98 4.09 3.94 1.67 2.31 753.2909397_MZ C47H90O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C47H90O5 1-Arachidonyl-2-nervonoyl-sn-glycerol; DAG(20:0/24:1); DAG(20:0/24:1n9); DAG(20:0/24:1w9); DAG(44:1); DG(20:0/24:1); DG(20:0/24:1n9); DG(20:0/24:1w9); DG(44:1); Diacylglycerol; Diacylglycerol(20:0/24:1); Diacylglycerol(20:0/24:1n9); Diacylglycerol(20:0/24:1w9); Diacylglycerol(44:1); Diglyceride None None None 7.52 0.92 2.26 4.805 2.73 755.5472121_MZ C40H72NO10P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylserine with formula C40H72NO10P 1-Myristoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoserine; 1-Myristoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(14:0/20:3); Phosphatidylserine(14:0/20:3n6); Phosphatidylserine(14:0/20:3w6); Phosphatidylserine(34:3); PS(14:0/20:3); PS(14:0/20:3n6); PS(14:0/20:3w6); PS(34:3); PSer(14:0/20:3); PSer(14:0/20:3n6); PSer(14:0/20:3w6); PSer(34:3) None None None 4.64 4.01 8.44 7.495 756.3953142_MZ C40H72NO10P Un 1.0 None None None None Putative assignment. Phosphatidylserine with formula C40H72NO10P 1-Myristoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoserine; 1-Myristoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(14:0/20:3); Phosphatidylserine(14:0/20:3n6); Phosphatidylserine(14:0/20:3w6); Phosphatidylserine(34:3); PS(14:0/20:3); PS(14:0/20:3n6); PS(14:0/20:3w6); PS(34:3); PSer(14:0/20:3); PSer(14:0/20:3n6); PSer(14:0/20:3w6); PSer(34:3) None None None 1.57 2.72 3.19 4.555 3.65 3.58 2.285 2.61 1.86 4.17 1.595 2.965 2.66 3.085 758.4116641_MZ C40H74NO10P Un 1.0 None None None None Putative assignment. Phosphatidylserine with formula C40H74NO10P 1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(16:0/18:2); Phosphatidylserine(16:0/18:2n6); Phosphatidylserine(16:0/18:2w6); Phosphatidylserine(34:2); PS(16:0/18:2); PS(16:0/18:2n6); PS(16:0/18:2w6); PS(34:2); PSer(16:0/18:2); PSer(16:0/18:2n6); PSer(16:0/18:2w6); PSer(34:2) None None None 1.23 1.54 2.675 4.075 1.905 1.92 3.495 3.08 2.23 2.69 6.19 2.815 3.61 2.96 4.03 758.4147885_MZ C40H74NO10P Un 1.0 None None None None Putative assignment. Phosphatidylserine with formula C40H74NO10P 1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(16:0/18:2); Phosphatidylserine(16:0/18:2n6); Phosphatidylserine(16:0/18:2w6); Phosphatidylserine(34:2); PS(16:0/18:2); PS(16:0/18:2n6); PS(16:0/18:2w6); PS(34:2); PSer(16:0/18:2); PSer(16:0/18:2n6); PSer(16:0/18:2w6); PSer(34:2) None None None 3.08 2.54 3.385 2.4 2.87 6.855 3.77 4.37 3.78 3.295 4.09 2.85 759.5054400_MZ C43H86NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C43H86NO7P 1-Arachidonyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(20:0/18:0); GPEtn(38:0); PE(20:0/18:0); PE(38:0); Phophatidylethanolamine(20:0/18:0); Phophatidylethanolamine(38:0) None None None 2.48 4.02 3.77 3.78 3.52 4.97 4.94 6.53 4.17 759.5057414_MZ C43H86NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C43H86NO7P 1-Arachidonyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(20:0/18:0); GPEtn(38:0); PE(20:0/18:0); PE(38:0); Phophatidylethanolamine(20:0/18:0); Phophatidylethanolamine(38:0) None None None 5.52 5.66 5.22 5.285 8.24 5.885 7.62 3.63 6.82 7.97 5.57 7.72 6.3 5.01 762.3078487_MZ C33H42O19_circa Un 1.0 None None None None Provisional assignment. Troxerutin is a rutoside, a naturally occurring flavonoid. Flavonoids are polyphenolic compounds that are present in most fruits and vegetables. Although flavonoids are devoid of classical nutritional value, they are increasingly viewed as beneficial dietary components that act as potential protectors against human diseases such as coronary heart disease, cancers, and inflammatory bowel disease. Troxerutin is a beneficial cofactor in coumarin preparations used for the therapy of chronic venous insufficiency, since has hepatoprotective properties and thus protects the liver from a possible lipid peroxidation caused by coumarin. Oxidative stress might be involved in the upregulation of retinal vascular endothelial growth factor (VEGF) during early diabetes, and it is likely that troxerutin has comparatively effective antioxidant properties; therefore, troxerutin might be a useful treatment for attenuating diabetic retinopathy. Troxerutin offers protection against gamma-radiation-induced micronuclei formation and DNA strand breaks and enhances repair of radiation-induced DNA strand breaks, in addition to anti-erythrocytic, anti-thrombic, fibrinolytic and oedema-protective rheological activity. (PMID: 15601310, 15693708, 16294503, 16311905). 3'; 4'; 7-Tri-O-(b-hydroxyethyl)rutoside; 3'; 4'; 7-Tris(hydroxyethyl)rutin; 3; 5-Dihydroxy-3'; 4'; 7-tris(2-hydroxyethoxy)flavone 3-rutinoside; 3-[6-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranoside]3; 5-dihydroxy-3'; 4'; 7-tris(2-hydroxyethoxy)-Flavone; 3-[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-delta-glucopyranoside]3; 5-dihydroxy-3'; 4'; 7-tris(2-hydroxyethoxy)-Flavone; Factor P-Zyma; Posorutin; Rufen-P4; Ruven; THR; TriHER; Trioxyethylrutin; Tris(hydroxyethyl)rutin; Tris(hydroxyethyl)rutoside; Tris-O-(2-hydroxyethyl)rutin; Tris-O-(b-hydroxyethyl)rutoside; Troxerutine; Vastribil; Veinamitol; Veniten; Venoruton P4; Vitamin P4; Z 6000 None None None 3.0 6.79 4.255 5.26 3.78 6.9 4.41 3.71 766.3637512_MZ C21H36N7O16P3S_circa Un 1.0 None None None None Provisional assignment. Coenzyme A (CoA, CoASH, or HSCoA) is a coenzyme, notable for its role in the synthesis and oxidization of fatty acids, and the oxidation of pyruvate in the citric acid cycle. It is adapted from beta-mercaptoethylamine, panthothenate and adenosine triphosphate. Coenzyme A is synthesized in a five-step process from pantothenate and cysteine. In the first step Pantothenate (vitamin B5) is phosphorylated to 4'-phosphopantothenate by the enzyme pantothenate kinase (PanK; CoaA; CoaX)In the second step, a cysteine is added to 4'-phosphopantothenate by the enzyme phosphopantothenoylcysteine synthetase (PPC-DC; CoaB) to form 4'-phospho-N-pantothenoylcysteine (PPC). In the third step, PPC is decarboxylated to 4'-phosphopantetheine by phosphopantothenoylcysteine decarboxylase (CoaC). In the fourth step, 4'-phosphopantetheine is adenylylated to form dephospho-CoA by the enzyme phosphopantetheine adenylyl transferase (CoaD)Finally, dephospho-CoA is phosphorylated using ATP to coenzyme A by the enzyme dephosphocoenzyme A kinase (CoaE). Since coenzyme A is, in chemical terms, a thiol, it can react with carboxylic acids to form thioesters, thus functioning as an acyl group carrier. CoA assists in transferring fatty acids from the cytoplasm to mitochondria. A molecule of coenzyme A carrying an acetyl group is also referred to as acetyl-CoA. When it is not attached to an acyl group, it is usually referred to as 'CoASH' or 'HSCoA'. Coenzyme A is also the source of the phosphopantetheine group that is added as a prosthetic group to proteins such as acyl carrier protein and formyltetrahydrofolate dehydrogenase Acetyl-CoA is an important molecule itself. It is the precursor to HMG CoA, which is a vital component in cholesterol and ketone synthesis. Furthermore, it contributes an acetyl group to choline to produce acetylcholine, in a reaction catalysed by choline acetyltransferase. Its main task is conveying the carbon atoms within the acetyl group to the citric acid cycle to be oxidized for energy production. -- Wikipedia. Acetoacetyl coenzyme A sodium salt; CoA; CoA hydrate; CoA-SH; CoASH; Coenzyme A; Coenzyme A hydrate; Coenzyme A-SH; Coenzyme ASH; Coenzymes A; Depot-Zeel; Propionyl CoA; Propionyl Coenzyme A; S-Propanoate; S-Propanoate CoA; S-Propanoate Coenzyme A; S-Propanoic acid; S-Propionate CoA; S-Propionate Coenzyme A; Zeel; [(2R; 3S; 4R; 5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl 3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2; 2-dimethyl-4-oxobutyl dihydrogen diphosphate None None None 5.44 3.41 3.4 5.12 3.57 3.215 2.82 3.195 2.44 4.12 3.98 2.905 2.325 3.46 1.48 3.97 768.2565094_MZ C38H72N2O12_circa Un 1.0 None None None None Provisional assignment. Azithromycin is an azalide, a subclass of macrolide antibiotics. Azithromycin is derived from erythromycin; however, it differs chemically from erythromycin in that a methyl-substituted nitrogen atom is incorporated into the lactone ring, thus making the lactone ring 15-membered. Azithromycin is sold under the brand names Zithromax ("Zmax") and Sumamed, and is one of the world's best-selling antibiotics. Azithromycin is used to treat certain bacterial infections, most often bacteria causing middle ear infections, tonsillitis, throat infections, laryngitis, bronchitis, pneumonia and sinusitis. It is also effective against certain sexually transmitted infectious diseases, such as non-gonococcal urethritis and cervicitis. Azithramycine; Azithromycin; Azithromycin (AIDS Initiative); Azithromycin dihydrate; Azithromycin plus Tumor Necrosis Factor; Azithromycin Sterile; Azithromycine; N; N-Dimethyl-4-amino-benzaldehyde; ZIT; Zithromax None None None 4.76 5.63 4.56 5.79 4.61 5.37 5.065 5.24 5.535 4.51 4.955 5.39 5.495 769.3686687_MZ C42H75O10P Un 1.0 None None None None Putative assignment. Phosphatidylglycerol with formula C42H75O10P 1-Hexadecanoyl-2-(5Z; 8Z; 11Z; 14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoglycerol; GPG(16:0/20:4); GPG(16:0/20:4n6); GPG(16:0/20:4w6); GPG(36:4); PG(16:0/20:4); PG(16:0/20:4n6); PG(16:0/20:4w6); PG(36:4); Phosphatidylglycerol(16:0/20:4); Phosphatidylglycerol(16:0/20:4n6); Phosphatidylglycerol(16:0/20:4w6); Phosphatidylglycerol(36:4) None None None 2.02 2.94 1.74 1.375 3.26 2.63 1.17 2.14 1.76 771.5062988_MZ C42H77O10P Un 1.0 None None None None Phosphatidylglycerol with formula C42H77O10P 1-Hexadecanoyl-2-(5Z; 8Z; 11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoyl-2-meadoyl-sn-glycero-3-phosphoglycerol; GPG(16:0/20:3); GPG(16:0/20:3n9); GPG(16:0/20:3w9); GPG(36:3); PG(16:0/20:3); PG(16:0/20:3n9); PG(16:0/20:3w9); PG(36:3); Phosphatidylglycerol(16:0/20:3); Phosphatidylglycerol(16:0/20:3n9); Phosphatidylglycerol(16:0/20:3w9); Phosphatidylglycerol(36:3) None None None 3.71 4.77 3.93 8.025 6.155 4.13 4.59 6.985 2.55 7.625 5.02 4.04 773.5215447_MZ C42H79O10P Un 1.0 None None None None Phosphatidylglycerol with formula C42H79O10P 1-Octadecanoyl-2-(9Z; 12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoglycerol; GPG(18:0/18:2); GPG(18:0/18:2n6); GPG(18:0/18:2w6); GPG(36:2); PG(18:0/18:2); PG(18:0/18:2n6); PG(18:0/18:2w6); PG(36:2); Phosphatidylglycerol(18:0/18:2); Phosphatidylglycerol(18:0/18:2n6); Phosphatidylglycerol(18:0/18:2w6); Phosphatidylglycerol(36:2) None None None 3.3 7.125 5.345 6.29 6.13 7.34 776.3662815_MZ C28H44N2O23_circa Un 1.0 None None None None Provisional assignment. Etiocholanolone glucuronide is a natural human metabolite of etiocholanolone generated in the liver by UDP glucuonyltransferase. Etiocholanolone (or 5-isoandrosterone) is a metabolite of testosterone. Classified a ketosteroid, it causes fever, immunostimulation and leukocytosis. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. Hyaluronate; Hyaluronic acid; Hylartil; Hyruan Plus; Luronit; Macronan; Mucoitin; Nutra-HAF; Q 5AQ; Sepracoat; Sepragel Sinus; Sofast; Synvisc None None None 2.7 2.31 1.23 2.57 0.03 2.29 0.58 3.04 2.05 4.725 2.95 778.5697661_MZ C43H70NO8P Un 1.0 None None None None Putative assignment. Phosphatidylethanolamine with formula C43H70NO8P 1-g-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphoethanolamine; 1-gamma-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphoethanolamine; GPEtn(18:3/20:5); GPEtn(18:3n6/20:5n3); GPEtn(18:3w6/20:5w3); GPEtn(38:8); PE(18:3/20:5); PE(18:3n6/20:5n3); PE(18:3w6/20:5w3); PE(38:8); Phophatidylethanolamine(18:3/20:5); Phophatidylethanolamine(18:3n6/20:5n3); Phophatidylethanolamine(18:3w6/20:5w3); Phophatidylethanolamine(38:8) None None None 5.07 4.815 5.015 5.63 5.99 4.39 3.54 3.11 3.33 3.845 4.345 2.95 3.28 5.515 4.21 4.94 4.7 779.4662737_MZ C41H64O14 Un 1.0 None None None None Digoxin is a cardiac glycoside extracted from the foxglove plant, digitalis. It is widely used in the treatment of various heart conditions, namely atrial fibrillation, atrial flutter and congestive heart failure that cannot be controlled by other medication. Digoxin preparations are commonly marketed under the trade name Lanoxin. Digoxin has positive inotropic and negative chronotropic activity. It is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation. Its use in congestive heart failure and sinus rhythm is less certain. The margin between toxic and therapeutic doses is small. (From Martindale, The Extra Pharmacopoeia, 30th ed, p666) -- Pubchem; Digoxin is a cardiotonic glycoside obtained mainly from Digitalis lanata; It consists of three sugars and the aglycone digoxigenin. Digoxin binds to a site on the extracellular aspect of the of the Na+/K+ ATPase pump in the membranes of heart cells (myocytes). This causes an increase in the level of sodium ions in the myocytes, which then leads to a rise in the level of calcium ions. The proposed mechanism is the following: inhibition of the Na+/K+ pump leads to increased Na+ levels, which in turn slows down the extrusion of Ca2+ via the Na+/Ca2+ exchange pump. Increased amounts of Ca2+ are then stored in the sarcoplasmic reticulum and released by each action potential, which is unchanged by digoxin. This is a different mechanism from that of catecholamines. -- Wikipedia; Owing to its narrow therapeutic index (the margin between effectiveness and toxicity), side effects of digoxin are inevitable. Nausea, vomiting and GIT upset are common, especially in higher doses. Decreased conduction in the AV node can lead to AV blocks, increased intracellular Ca2+ causes a type of arrhythmia called bigeminy (coupled beats), eventually ventricular tachycardia or fibrillation. An often described but rarely seen side effect of digoxin is a disturbance of color vision (mostly yellow and green color) called xanthopsia. Cardoxin; Cogoxin; Davoxin; Digacin; Digitalis glycoside; Digoxin; Digoxin Pediatric; Dilanacin; Dynamos; Eudigox; Homolle'S digitalin; Lanacrist; Lanicor; Lanoxicaps; Lanoxin; Neo-Lanicor; Rougoxin; SK-Digoxin; Vanoxin None None None 1.88 1.865 3.49 3.705 2.29 2.52 5.41 1.82 3.18 5.15 1.54 779.5464960_MZ C41H64O14 Un 1.0 None None None None Putative assignment. Digoxin is a cardiac glycoside extracted from the foxglove plant, digitalis. It is widely used in the treatment of various heart conditions, namely atrial fibrillation, atrial flutter and congestive heart failure that cannot be controlled by other medication. Digoxin preparations are commonly marketed under the trade name Lanoxin. Digoxin has positive inotropic and negative chronotropic activity. It is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation. Its use in congestive heart failure and sinus rhythm is less certain. The margin between toxic and therapeutic doses is small. (From Martindale, The Extra Pharmacopoeia, 30th ed, p666) -- Pubchem; Digoxin is a cardiotonic glycoside obtained mainly from Digitalis lanata; It consists of three sugars and the aglycone digoxigenin. Digoxin binds to a site on the extracellular aspect of the of the Na+/K+ ATPase pump in the membranes of heart cells (myocytes). This causes an increase in the level of sodium ions in the myocytes, which then leads to a rise in the level of calcium ions. The proposed mechanism is the following: inhibition of the Na+/K+ pump leads to increased Na+ levels, which in turn slows down the extrusion of Ca2+ via the Na+/Ca2+ exchange pump. Increased amounts of Ca2+ are then stored in the sarcoplasmic reticulum and released by each action potential, which is unchanged by digoxin. This is a different mechanism from that of catecholamines. -- Wikipedia; Owing to its narrow therapeutic index (the margin between effectiveness and toxicity), side effects of digoxin are inevitable. Nausea, vomiting and GIT upset are common, especially in higher doses. Decreased conduction in the AV node can lead to AV blocks, increased intracellular Ca2+ causes a type of arrhythmia called bigeminy (coupled beats), eventually ventricular tachycardia or fibrillation. An often described but rarely seen side effect of digoxin is a disturbance of color vision (mostly yellow and green color) called xanthopsia. Cardoxin; Cogoxin; Davoxin; Digacin; Digitalis glycoside; Digoxin; Digoxin Pediatric; Dilanacin; Dynamos; Eudigox; Homolle'S digitalin; Lanacrist; Lanicor; Lanoxicaps; Lanoxin; Neo-Lanicor; Rougoxin; SK-Digoxin; Vanoxin None None None 6.0 7.14 2.73 3.96 2.94 3.495 7.01 6.705 4.015 5.36 5.245 6.28 8.37 779.5474268_MZ C41H64O14 Un 1.0 None None None None Putative assignment. Digoxin is a cardiac glycoside extracted from the foxglove plant, digitalis. It is widely used in the treatment of various heart conditions, namely atrial fibrillation, atrial flutter and congestive heart failure that cannot be controlled by other medication. Digoxin preparations are commonly marketed under the trade name Lanoxin. Digoxin has positive inotropic and negative chronotropic activity. It is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation. Its use in congestive heart failure and sinus rhythm is less certain. The margin between toxic and therapeutic doses is small. (From Martindale, The Extra Pharmacopoeia, 30th ed, p666) -- Pubchem; Digoxin is a cardiotonic glycoside obtained mainly from Digitalis lanata; It consists of three sugars and the aglycone digoxigenin. Digoxin binds to a site on the extracellular aspect of the of the Na+/K+ ATPase pump in the membranes of heart cells (myocytes). This causes an increase in the level of sodium ions in the myocytes, which then leads to a rise in the level of calcium ions. The proposed mechanism is the following: inhibition of the Na+/K+ pump leads to increased Na+ levels, which in turn slows down the extrusion of Ca2+ via the Na+/Ca2+ exchange pump. Increased amounts of Ca2+ are then stored in the sarcoplasmic reticulum and released by each action potential, which is unchanged by digoxin. This is a different mechanism from that of catecholamines. -- Wikipedia; Owing to its narrow therapeutic index (the margin between effectiveness and toxicity), side effects of digoxin are inevitable. Nausea, vomiting and GIT upset are common, especially in higher doses. Decreased conduction in the AV node can lead to AV blocks, increased intracellular Ca2+ causes a type of arrhythmia called bigeminy (coupled beats), eventually ventricular tachycardia or fibrillation. An often described but rarely seen side effect of digoxin is a disturbance of color vision (mostly yellow and green color) called xanthopsia. Cardoxin; Cogoxin; Davoxin; Digacin; Digitalis glycoside; Digoxin; Digoxin Pediatric; Dilanacin; Dynamos; Eudigox; Homolle'S digitalin; Lanacrist; Lanicor; Lanoxicaps; Lanoxin; Neo-Lanicor; Rougoxin; SK-Digoxin; Vanoxin None None None 7.58 7.02 4.965 5.76 5.46 8.81 8.015 6.265 4.805 5.805 7.06 6.25 6.59 8.49 783.4988876_MZ C42H74NO10P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylserine with formula C42H74NO10P 1-Palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(16:0/20:4); Phosphatidylserine(16:0/20:4n6); Phosphatidylserine(16:0/20:4w6); Phosphatidylserine(36:4); PS(16:0/20:4); PS(16:0/20:4n6); PS(16:0/20:4w6); PS(36:4); PSer(16:0/20:4); PSer(16:0/20:4n6); PSer(16:0/20:4w6); PSer(36:4) None None None 4.835 4.76 4.13 7.68 8.62 4.795 6.99 8.555 8.04 8.75 6.005 8.505 6.085 2.925 9.725 7.98 6.32 783.5776987_MZ C42H74NO10P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylserine with formula C42H74NO10P 1-Palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(16:0/20:4); Phosphatidylserine(16:0/20:4n6); Phosphatidylserine(16:0/20:4w6); Phosphatidylserine(36:4); PS(16:0/20:4); PS(16:0/20:4n6); PS(16:0/20:4w6); PS(36:4); PSer(16:0/20:4); PSer(16:0/20:4n6); PSer(16:0/20:4w6); PSer(36:4) None None None 14.75 14.045 12.815 14.22 11.425 12.25 12.355 13.355 15.03 14.695 12.665 13.8 13.8 15.045 10.85 12.82 14.91 14.285 783.5779740_MZ C42H74NO10P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylserine with formula C42H74NO10P 1-Palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(16:0/20:4); Phosphatidylserine(16:0/20:4n6); Phosphatidylserine(16:0/20:4w6); Phosphatidylserine(36:4); PS(16:0/20:4); PS(16:0/20:4n6); PS(16:0/20:4w6); PS(36:4); PSer(16:0/20:4); PSer(16:0/20:4n6); PSer(16:0/20:4w6); PSer(36:4) None None None 5.02 6.635 2.17 8.93 3.59 7.855 5.76 4.4 6.815 5.88 7.07 4.14 4.04 3.855 783.5783051_MZ C42H74NO10P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylserine with formula C42H74NO10P 1-Palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(16:0/20:4); Phosphatidylserine(16:0/20:4n6); Phosphatidylserine(16:0/20:4w6); Phosphatidylserine(36:4); PS(16:0/20:4); PS(16:0/20:4n6); PS(16:0/20:4w6); PS(36:4); PSer(16:0/20:4); PSer(16:0/20:4n6); PSer(16:0/20:4w6); PSer(36:4) None None None 9.11 8.275 4.86 8.54 6.01 6.24 6.635 9.395 10.415 6.6 6.67 8.1 10.5 10.3 9.285 783.5784493_MZ C42H74NO10P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylserine with formula C42H74NO10P 1-Palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(16:0/20:4); Phosphatidylserine(16:0/20:4n6); Phosphatidylserine(16:0/20:4w6); Phosphatidylserine(36:4); PS(16:0/20:4); PS(16:0/20:4n6); PS(16:0/20:4w6); PS(36:4); PSer(16:0/20:4); PSer(16:0/20:4n6); PSer(16:0/20:4w6); PSer(36:4) None None None 10.09 10.675 5.23 7.98 6.785 7.86 4.66 7.39 10.515 9.965 8.24 9.585 5.335 10.0 7.81 8.66 10.81 9.905 785.4003183_MZ C45H91N2O6P_circa Un 1.0 None None None None Provisional assignment. Sphingomyelin with formula C45H91N2O6P N-(13Z-Docosenoyl)-sphinganine-1-phosphocholine; Sphingomyelin; Sphingomyelin (d18:0/22:1(13Z)) None None None 6.4 3.46 7.87 4.49 4.21 8.11 7.09 5.7 6.55 5.445 2.98 3.725 5.31 5.865 3.44 785.5163463_MZ C45H91N2O6P Un 1.0 None None None None Putative assignment. Sphingomyelin with formula C45H91N2O6P N-(13Z-Docosenoyl)-sphinganine-1-phosphocholine; Sphingomyelin; Sphingomyelin (d18:0/22:1(13Z)) None None None 3.0 3.33 3.6 6.91 4.905 2.56 10.31 8.46 5.14 2.83 9.045 3.3 5.855 9.98 5.93 3.975 786.3443819_MZ C45H74NO8P Un 1.0 None None None None Putative assignment. Phosphatidylethanolamine with formula C45H74NO8P 1-Linoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoethanolamine; GPEtn(18:2/22:6); GPEtn(18:2n6/22:6n3); GPEtn(18:2w6/22:6w3); GPEtn(40:8); PE(18:2/22:6); PE(18:2n6/22:6n3); PE(18:2w6/22:6w3); PE(40:8); Phophatidylethanolamine(18:2/22:6); Phophatidylethanolamine(18:2n6/22:6n3); Phophatidylethanolamine(18:2w6/22:6w3); Phophatidylethanolamine(40:8) None None None 2.475 2.4 6.215 3.86 5.87 7.37 1.72 5.095 2.14 4.495 6.31 2.55 787.4583137_MZ C51H96O5_circa Un 1.0 None None None None Provisional assignment. DG(24:1(15Z)/24:1(15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(24:1(15Z)/24:1(15Z)/0:0), in particular, consists of two chains of nervonic acid at the C-1 and C-2 positions. The nervonic acid moieties are derived from fish oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dinervonoyl-rac-glycerol; DAG(24:1/24:1); DAG(24:1n9/24:1n9); DAG(24:1w9/24:1w9); DAG(48:2); DG(24:1/24:1); DG(24:1n9/24:1n9); DG(24:1w9/24:1w9); DG(48:2); Diacylglycerol; Diacylglycerol(24:1/24:1); Diacylglycerol(24:1n9/24:1n9); Diacylglycerol(24:1w9/24:1w9); Diacylglycerol(48:2); Diglyceride None None None 4.47 3.62 2.15 4.375 0.17 2.1 3.21 3.14 1.42 4.165 1.42 6.86 4.75 787.5372592_MZ C51H96O5 Un 1.0 None None None None Putative assignment. DG(24:1(15Z)/24:1(15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(24:1(15Z)/24:1(15Z)/0:0), in particular, consists of two chains of nervonic acid at the C-1 and C-2 positions. The nervonic acid moieties are derived from fish oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dinervonoyl-rac-glycerol; DAG(24:1/24:1); DAG(24:1n9/24:1n9); DAG(24:1w9/24:1w9); DAG(48:2); DG(24:1/24:1); DG(24:1n9/24:1n9); DG(24:1w9/24:1w9); DG(48:2); Diacylglycerol; Diacylglycerol(24:1/24:1); Diacylglycerol(24:1n9/24:1n9); Diacylglycerol(24:1w9/24:1w9); Diacylglycerol(48:2); Diglyceride None None None 6.185 5.95 4.92 5.08 6.57 6.42 11.275 9.29 8.61 6.72 9.17 8.135 7.8 9.84 8.85 7.97 790.3972718_MZ C45H78NO8P Un 1.0 None None None None Putative assignment. Phosphatidylcholine with formula C45H78NO8P 1-Pentadecanoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine; GPCho(15:0/22:6); GPCho(15:0/22:6n3); GPCho(15:0/22:6w3); GPCho(37:6); Lecithin; PC(15:0/22:6); PC(15:0/22:6n3); PC(15:0/22:6w3); PC(37:6); Phosphatidylcholine(15:0/22:6); Phosphatidylcholine(15:0/22:6n3); Phosphatidylcholine(15:0/22:6w3); Phosphatidylcholine(37:6) None None None 0.49 0.73 1.265 0.72 2.17 1.67 8.06 1.97 3.265 791.2448322_MZ C45H78NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C45H78NO8P 1-Pentadecanoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine; GPCho(15:0/22:6); GPCho(15:0/22:6n3); GPCho(15:0/22:6w3); GPCho(37:6); Lecithin; PC(15:0/22:6); PC(15:0/22:6n3); PC(15:0/22:6w3); PC(37:6); Phosphatidylcholine(15:0/22:6); Phosphatidylcholine(15:0/22:6n3); Phosphatidylcholine(15:0/22:6w3); Phosphatidylcholine(37:6) None None None 4.365 4.615 3.25 5.77 2.905 5.62 3.8 5.34 3.02 2.44 3.31 2.62 2.27 2.76 795.4979163_MZ C44H79O10P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylglycerol with formula C44H79O10P 1-Hexadecanoyl-2-(7Z; 10Z; 13Z; 16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoyl-2-adrenoyl-sn-glycero-3-phosphoglycerol; GPG(16:0/22:4); GPG(16:0/22:4n6); GPG(16:0/22:4w6); GPG(38:4); PG(16:0/22:4); PG(16:0/22:4n6); PG(16:0/22:4w6); PG(38:4); Phosphatidylglycerol(16:0/22:4); Phosphatidylglycerol(16:0/22:4n6); Phosphatidylglycerol(16:0/22:4w6); Phosphatidylglycerol(38:4) None None None 6.06 1.685 1.52 7.665 7.25 6.24 5.2 10.62 9.58 7.34 6.05 10.315 6.165 6.425 11.155 8.48 6.14 797.5562146_MZ C44H79O10P Un 1.0 None None None None Phosphatidylglycerol with formula C44H79O10P 1-Hexadecanoyl-2-(7Z; 10Z; 13Z; 16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoyl-2-adrenoyl-sn-glycero-3-phosphoglycerol; GPG(16:0/22:4); GPG(16:0/22:4n6); GPG(16:0/22:4w6); GPG(38:4); PG(16:0/22:4); PG(16:0/22:4n6); PG(16:0/22:4w6); PG(38:4); Phosphatidylglycerol(16:0/22:4); Phosphatidylglycerol(16:0/22:4n6); Phosphatidylglycerol(16:0/22:4w6); Phosphatidylglycerol(38:4) None None None 6.08 2.99 6.47 4.44 4.81 4.26 2.3 5.515 3.96 3.235 798.4259493_MZ C44H79O10P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylglycerol with formula C44H79O10P 1-Hexadecanoyl-2-(7Z; 10Z; 13Z; 16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoyl-2-adrenoyl-sn-glycero-3-phosphoglycerol; GPG(16:0/22:4); GPG(16:0/22:4n6); GPG(16:0/22:4w6); GPG(38:4); PG(16:0/22:4); PG(16:0/22:4n6); PG(16:0/22:4w6); PG(38:4); Phosphatidylglycerol(16:0/22:4); Phosphatidylglycerol(16:0/22:4n6); Phosphatidylglycerol(16:0/22:4w6); Phosphatidylglycerol(38:4) None None None 2.41 1.96 4.125 2.615 3.46 3.21 3.74 2.22 3.79 3.71 3.81 2.45 3.19 799.5712358_MZ C46H76NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C46H76NO8P 1-g-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; 1-gamma-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; GPCho(18:3/20:5); GPCho(18:3n6/20:5n3); GPCho(18:3w6/20:5w3); GPCho(38:8); Lecithin; PC(18:3/20:5); PC(18:3n6/20:5n3); PC(18:3w6/20:5w3); PC(38:8); Phosphatidylcholine(18:3/20:5); Phosphatidylcholine(18:3n6/20:5n3); Phosphatidylcholine(18:3w6/20:5w3); Phosphatidylcholine(38:8) None None None 3.825 5.28 2.84 4.89 6.96 7.23 5.165 5.815 6.19 6.44 4.25 5.295 799.5733115_MZ C46H76NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C46H76NO8P 1-g-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; 1-gamma-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; GPCho(18:3/20:5); GPCho(18:3n6/20:5n3); GPCho(18:3w6/20:5w3); GPCho(38:8); Lecithin; PC(18:3/20:5); PC(18:3n6/20:5n3); PC(18:3w6/20:5w3); PC(38:8); Phosphatidylcholine(18:3/20:5); Phosphatidylcholine(18:3n6/20:5n3); Phosphatidylcholine(18:3w6/20:5w3); Phosphatidylcholine(38:8) None None None 8.485 7.89 10.525 7.56 5.31 10.6 9.96 6.085 9.835 8.8 4.23 9.855 8.22 9.43 6.01 9.285 8.46 6.95 801.5518864_MZ C46H76NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C46H76NO8P 1-g-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; 1-gamma-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; GPCho(18:3/20:5); GPCho(18:3n6/20:5n3); GPCho(18:3w6/20:5w3); GPCho(38:8); Lecithin; PC(18:3/20:5); PC(18:3n6/20:5n3); PC(18:3w6/20:5w3); PC(38:8); Phosphatidylcholine(18:3/20:5); Phosphatidylcholine(18:3n6/20:5n3); Phosphatidylcholine(18:3w6/20:5w3); Phosphatidylcholine(38:8) None None None 3.7 2.48 3.17 3.785 6.75 5.825 801.5540490_MZ C46H76NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C46H76NO8P 1-g-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; 1-gamma-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; GPCho(18:3/20:5); GPCho(18:3n6/20:5n3); GPCho(18:3w6/20:5w3); GPCho(38:8); Lecithin; PC(18:3/20:5); PC(18:3n6/20:5n3); PC(18:3w6/20:5w3); PC(38:8); Phosphatidylcholine(18:3/20:5); Phosphatidylcholine(18:3n6/20:5n3); Phosphatidylcholine(18:3w6/20:5w3); Phosphatidylcholine(38:8) None None None 5.49 5.94 3.97 4.72 10.16 8.045 5.88 5.105 6.11 4.57 5.35 6.175 7.77 7.82 805.5604050_MZ C51H98O6 Un 1.0 None None None None Putative assignment. Triglyceride with formula C51H98O6 1-Palmitoyl-2-myristoyl-3-stearoyl-glycerol; TAG(16:0/14:0/18:0); TAG(48:0); TG(16:0/14:0/18:0); TG(48:0); Tracylglycerol(16:0/14:0/18:0); Tracylglycerol(48:0); Triacylglycerol; Triglyceride None None None 10.01 9.585 9.14 9.82 7.845 9.02 8.545 9.405 9.51 8.725 8.82 9.345 8.92 9.715 7.485 9.09 9.92 9.75 807.5015875_MZ C48H91NO8_circa Un 1.0 None None None None Provisional assignment. Glucosylceramide with formula C48H91NO8 a-GalCer; alpha-GalCer; Cerebroside; D-Galactosyl-N-acylsphingosine; D-Galactosylceramide; delta-Galactosyl-N-acylsphingosine; delta-Galactosylceramide; Gal-b-Cer; Gal-beta-1-1'Cer; Gal-beta-Cer; Galactocerebroside; Galactosylceramide; GalCer; N-(15Z-Tetracosenoyl)-1-b-galactosyl-sphing-4-enine; N-(15Z-Tetracosenoyl)-1-beta-galactosyl-sphing-4-enine None None None 4.43 4.005 4.77 3.69 6.105 6.86 4.425 11.365 9.765 6.96 4.36 10.155 6.17 6.875 11.175 7.16 5.125 808.3333262_MZ C48H91NO8_circa Un 1.0 None None None None Provisional assignment. Glucosylceramide with formula C48H91NO8 a-GalCer; alpha-GalCer; Cerebroside; D-Galactosyl-N-acylsphingosine; D-Galactosylceramide; delta-Galactosyl-N-acylsphingosine; delta-Galactosylceramide; Gal-b-Cer; Gal-beta-1-1'Cer; Gal-beta-Cer; Galactocerebroside; Galactosylceramide; GalCer; N-(15Z-Tetracosenoyl)-1-b-galactosyl-sphing-4-enine; N-(15Z-Tetracosenoyl)-1-beta-galactosyl-sphing-4-enine None None None 6.185 7.085 3.17 2.21 811.5253237_MZ C44H73O10P Un 1.0 None None None None Phosphatidylglycerol with formula C44H73O10P 1-(9Z-Hexadecenoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(16:1/22:6); GPG(16:1n7/22:6n3); GPG(16:1w7/22:6w3); GPG(38:7); PG(16:1/22:6); PG(16:1n7/22:6n3); PG(16:1w7/22:6w3); PG(38:7); Phosphatidylglycerol(16:1/22:6); Phosphatidylglycerol(16:1n7/22:6n3); Phosphatidylglycerol(16:1w7/22:6w3); Phosphatidylglycerol(38:7) None None None 2.21 1.11 4.31 0.59 0.74 2.3 5.81 2.505 811.5262545_MZ C44H73O10P Un 1.0 None None None None Phosphatidylglycerol with formula C44H73O10P 1-(9Z-Hexadecenoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(16:1/22:6); GPG(16:1n7/22:6n3); GPG(16:1w7/22:6w3); GPG(38:7); PG(16:1/22:6); PG(16:1n7/22:6n3); PG(16:1w7/22:6w3); PG(38:7); Phosphatidylglycerol(16:1/22:6); Phosphatidylglycerol(16:1n7/22:6n3); Phosphatidylglycerol(16:1w7/22:6w3); Phosphatidylglycerol(38:7) None None None 2.65 6.58 2.605 2.92 5.87 1.71 2.28 4.07 811.5360652_MZ C44H73O10P Un 1.0 None None None None Phosphatidylglycerol with formula C44H73O10P 1-(9Z-Hexadecenoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(16:1/22:6); GPG(16:1n7/22:6n3); GPG(16:1w7/22:6w3); GPG(38:7); PG(16:1/22:6); PG(16:1n7/22:6n3); PG(16:1w7/22:6w3); PG(38:7); Phosphatidylglycerol(16:1/22:6); Phosphatidylglycerol(16:1n7/22:6n3); Phosphatidylglycerol(16:1w7/22:6w3); Phosphatidylglycerol(38:7) None None None 3.76 7.305 7.785 3.84 6.22 8.82 6.67 9.715 7.28 4.7 9.435 7.17 6.075 3.55 2.86 4.125 811.5377798_MZ C44H73O10P Un 1.0 None None None None Phosphatidylglycerol with formula C44H73O10P 1-(9Z-Hexadecenoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(16:1/22:6); GPG(16:1n7/22:6n3); GPG(16:1w7/22:6w3); GPG(38:7); PG(16:1/22:6); PG(16:1n7/22:6n3); PG(16:1w7/22:6w3); PG(38:7); Phosphatidylglycerol(16:1/22:6); Phosphatidylglycerol(16:1n7/22:6n3); Phosphatidylglycerol(16:1w7/22:6w3); Phosphatidylglycerol(38:7) None None None 3.75 8.6 2.42 4.84 2.25 4.91 813.5511531_MZ C44H75O10P Un 1.0 None None None None Phosphatidylglycerol with formula C44H75O10P 1-Hexadecanoyl-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(16:0/22:6); GPG(16:0/22:6n3); GPG(16:0/22:6w3); GPG(38:6); PG(16:0/22:6); PG(16:0/22:6n3); PG(16:0/22:6w3); PG(38:6); Phosphatidylglycerol(16:0/22:6); Phosphatidylglycerol(16:0/22:6n3); Phosphatidylglycerol(16:0/22:6w3); Phosphatidylglycerol(38:6) None None None 6.8 8.97 8.12 6.7 2.62 7.3 7.59 5.725 10.445 7.165 7.915 9.735 7.69 9.635 7.63 6.865 6.66 7.495 813.5524074_MZ C44H75O10P Un 1.0 None None None None Phosphatidylglycerol with formula C44H75O10P 1-Hexadecanoyl-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(16:0/22:6); GPG(16:0/22:6n3); GPG(16:0/22:6w3); GPG(38:6); PG(16:0/22:6); PG(16:0/22:6n3); PG(16:0/22:6w3); PG(38:6); Phosphatidylglycerol(16:0/22:6); Phosphatidylglycerol(16:0/22:6n3); Phosphatidylglycerol(16:0/22:6w3); Phosphatidylglycerol(38:6) None None None 10.945 10.64 11.245 10.16 6.335 12.0 7.74 10.87 12.0 11.025 11.685 12.01 9.22 11.895 9.545 10.105 9.52 10.2 815.5673584_MZ C47H94NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C47H94NO7P 1-Lignoceroyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(24:0/18:0); GPEtn(42:0); PE(24:0/18:0); PE(42:0); Phophatidylethanolamine(24:0/18:0); Phophatidylethanolamine(42:0) None None None 15.79 15.795 15.13 15.37 12.525 16.32 13.235 15.52 16.07 15.475 16.12 15.86 14.765 16.3 14.86 14.975 14.47 15.91 815.5676234_MZ C47H94NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C47H94NO7P 1-Lignoceroyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(24:0/18:0); GPEtn(42:0); PE(24:0/18:0); PE(42:0); Phophatidylethanolamine(24:0/18:0); Phophatidylethanolamine(42:0) None None None 9.33 8.38 15.525 6.47 7.56 15.28 9.375 7.745 12.195 9.365 5.225 14.035 9.685 11.285 6.75 12.69 7.08 8.15 816.0692525_MZ C47H94NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C47H94NO7P 1-Lignoceroyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(24:0/18:0); GPEtn(42:0); PE(24:0/18:0); PE(42:0); Phophatidylethanolamine(24:0/18:0); Phophatidylethanolamine(42:0) None None None 10.065 10.12 9.86 9.79 6.74 11.47 5.41 9.42 11.23 10.455 10.855 10.76 8.76 11.085 7.57 9.145 7.83 10.255 816.5713025_MZ C46H75O10P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylglycerol with formula C46H75O10P 1-(9Z; 12Z-Octadecadienoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Linoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(18:2/22:6); GPG(18:2n6/22:6n3); GPG(18:2w6/22:6w3); GPG(40:8); PG(18:2/22:6); PG(18:2n6/22:6n3); PG(18:2w6/22:6w3); PG(40:8); Phosphatidylglycerol(18:2/22:6); Phosphatidylglycerol(18:2n6/22:6n3); Phosphatidylglycerol(18:2w6/22:6w3); Phosphatidylglycerol(40:8) None None None 4.54 6.3 5.25 6.155 5.675 4.005 2.795 7.025 6.265 4.69 817.5212863_MZ C46H75O10P Un 1.0 None None None None Phosphatidylglycerol with formula C46H75O10P 1-(9Z; 12Z-Octadecadienoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Linoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(18:2/22:6); GPG(18:2n6/22:6n3); GPG(18:2w6/22:6w3); GPG(40:8); PG(18:2/22:6); PG(18:2n6/22:6n3); PG(18:2w6/22:6w3); PG(40:8); Phosphatidylglycerol(18:2/22:6); Phosphatidylglycerol(18:2n6/22:6n3); Phosphatidylglycerol(18:2w6/22:6w3); Phosphatidylglycerol(40:8) None None None 4.67 4.695 4.42 6.13 5.085 4.98 4.145 3.52 3.37 3.11 4.46 4.61 4.53 3.82 4.86 4.55 5.33 4.28 817.5747922_MZ C46H75O10P Un 1.0 None None None None Phosphatidylglycerol with formula C46H75O10P 1-(9Z; 12Z-Octadecadienoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Linoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(18:2/22:6); GPG(18:2n6/22:6n3); GPG(18:2w6/22:6w3); GPG(40:8); PG(18:2/22:6); PG(18:2n6/22:6n3); PG(18:2w6/22:6w3); PG(40:8); Phosphatidylglycerol(18:2/22:6); Phosphatidylglycerol(18:2n6/22:6n3); Phosphatidylglycerol(18:2w6/22:6w3); Phosphatidylglycerol(40:8) None None None 5.62 3.61 4.69 4.06 817.5813606_MZ C46H75O10P Un 1.0 None None None None Phosphatidylglycerol with formula C46H75O10P 1-(9Z; 12Z-Octadecadienoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Linoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(18:2/22:6); GPG(18:2n6/22:6n3); GPG(18:2w6/22:6w3); GPG(40:8); PG(18:2/22:6); PG(18:2n6/22:6n3); PG(18:2w6/22:6w3); PG(40:8); Phosphatidylglycerol(18:2/22:6); Phosphatidylglycerol(18:2n6/22:6n3); Phosphatidylglycerol(18:2w6/22:6w3); Phosphatidylglycerol(40:8) None None None 3.84 0.0 3.425 1.13 1.0 0.07 2.76 819.5592132_MZ C46H77O10P Un 1.0 None None None None Phosphatidylglycerol with formula C46H77O10P 1-(11Z-Octadecenoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Vaccenoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(18:1/22:6); GPG(18:1n7/22:6n3); GPG(18:1w7/22:6w3); GPG(40:7); PG(18:1/22:6); PG(18:1n7/22:6n3); PG(18:1w7/22:6w3); PG(40:7); Phosphatidylglycerol(18:1/22:6); Phosphatidylglycerol(18:1n7/22:6n3); Phosphatidylglycerol(18:1w7/22:6w3); Phosphatidylglycerol(40:7) None None None 3.755 3.69 3.15 3.8 4.095 3.5 4.545 4.1 3.83 824.3413014_MZ C48H76NO8P Un 1.0 None None None None Putative assignment. Phosphatidylcholine with formula C48H76NO8P 1-Stearidonoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine; GPCho(18:4/22:6); GPCho(18:4n3/22:6n3); GPCho(18:4w3/22:6w3); GPCho(40:10); Lecithin; PC(18:4/22:6); PC(18:4n3/22:6n3); PC(18:4w3/22:6w3); PC(40:10); Phosphatidylcholine(18:4/22:6); Phosphatidylcholine(18:4n3/22:6n3); Phosphatidylcholine(18:4w3/22:6w3); Phosphatidylcholine(40:10) None None None 2.09 7.03 6.26 5.435 4.16 8.13 829.5475875_MZ C47H72NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C47H72NO8P 1-Eicosapentaenoyl-2-docosahexaenoyl-sn-glycero-3-phosphoethanolamine; GPEtn(20:5/22:6); GPEtn(20:5n3/22:6n3); GPEtn(20:5w3/22:6w3); GPEtn(42:11); PE(20:5/22:6); PE(20:5n3/22:6n3); PE(20:5w3/22:6w3); PE(42:11); Phophatidylethanolamine(20:5/22:6); Phophatidylethanolamine(20:5n3/22:6n3); Phophatidylethanolamine(20:5w3/22:6w3); Phophatidylethanolamine(42:11) None None None 6.965 6.09 2.78 4.33 6.8 6.285 6.47 5.42 5.11 8.49 6.245 7.2 6.55 6.77 830.3428540_MZ C48H93NO8_circa Un 1.0 None None None None Provisional assignment. Glucosylceramide or Glucosylceramide (d18:1/24:0) 1-O-b-D-Glucopyranosyl-Ceramide; 1-O-beta-delta-Glucopyranosyl-Ceramide; Ganglioside GL1a; Gaucher cerebroside; Glc-beta1->1'Cer; GlcCeramide; Glucocerebroside; Glucosylceramide None None None 5.3 2.03 1.34 4.355 2.77 3.05 830.3443422_MZ C48H93NO8_circa Un 1.0 None None None None Provisional assignment. Glucosylceramide or Glucosylceramide (d18:1/24:0) 1-O-b-D-Glucopyranosyl-Ceramide; 1-O-beta-delta-Glucopyranosyl-Ceramide; Ganglioside GL1a; Gaucher cerebroside; Glc-beta1->1'Cer; GlcCeramide; Glucocerebroside; Glucosylceramide None None None 1.67 3.31 3.535 1.5 2.125 831.5619483_MZ C47H93N2O6P Un 1.0 None None None None Putative assignment. Sphingomyelin (d18:1/24:1(15Z)) or SM(d18:1/24:1(15Z)) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SPH has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2 - an enzyme that breaks down sphingomyelin into ceramide has been found to localise exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme Sphingomyelinase, which causes the accumulation of Sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase. C24:1 Sphingomyelin; N-(15Z-Tetracosenoyl)-sphing-4-enine-1-phosphocholine None None None 4.895 5.67 7.395 4.53 4.34 7.42 5.33 8.72 6.76 5.73 8.345 4.39 8.845 7.7 5.68 5.62 831.5628118_MZ C47H93N2O6P Un 1.0 None None None None Putative assignment. Sphingomyelin (d18:1/24:1(15Z)) or SM(d18:1/24:1(15Z)) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SPH has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2 - an enzyme that breaks down sphingomyelin into ceramide has been found to localise exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme Sphingomyelinase, which causes the accumulation of Sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase. C24:1 Sphingomyelin; N-(15Z-Tetracosenoyl)-sphing-4-enine-1-phosphocholine None None None 7.31 2.78 4.85 7.49 5.795 5.91 5.53 6.825 3.97 4.75 4.44 831.5637163_MZ C47H93N2O6P Un 1.0 None None None None Putative assignment. Sphingomyelin (d18:1/24:1(15Z)) or SM(d18:1/24:1(15Z)) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SPH has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2 - an enzyme that breaks down sphingomyelin into ceramide has been found to localise exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme Sphingomyelinase, which causes the accumulation of Sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase. C24:1 Sphingomyelin; N-(15Z-Tetracosenoyl)-sphing-4-enine-1-phosphocholine None None None 6.895 5.86 6.37 4.05 5.155 833.5784849_MZ C43H79O13P Un 1.0 None None None None Phosphatidylinositol with formula C43H79O13P 1-Hexadecanoyl-2-(9Z; 12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(16:0/18:2); Phosphatidylinositol(16:0/18:2n6); Phosphatidylinositol(16:0/18:2w6); Phosphatidylinositol(34:2); PI(16:0/18:2); PI(16:0/18:2n6); PI(16:0/18:2w6); PI(34:2); PIno(16:0/18:2); PIno(16:0/18:2n6); PIno(16:0/18:2w6); PIno(34:2) None None None 0.15 4.22 3.93 3.11 3.92 835.4405065_MZ C20H28N10O19P4_circa Un 1.0 None None None None Provisional assignment. Diadenosine tetraphosphate (AP4A) is a diadenosine polyphosphate. Diadenosine polyphosphates (APnAs, n=3-6) are a family of endogenous vasoactive purine dinucleotides which have been isolated from thrombocytes. APnAs have been demonstrated to be involved in the control of vascular tone as well as the growth of vascular smooth muscle cells and hence, possibly, in atherogenesis. APnAs isolated substances are Ap3A, Ap4A, Ap5A, and Ap6A. APnAs are naturally occurring substances that facilitate tear secretion; they are released from the corneal epithelium, they stimulate tear production and therefore they may be considered as physiological modulators of tear secretion. The APnAs were discovered in the mid-sixties in the course of studies on aminoacyl-tRNA synthetases (aaRS). APnAs have emerged as intracellular and extracellular signalling molecules implicated in the maintenance and regulation of vital cellular functions and become considered as second messengers. Great variety of physiological and pathological effects in mammalian cells was found to be associated with alterations of APnAs. APnAs are polyphosphated nucleotidic substances which are found in the CNS and are known to be released in a calcium-dependent manner from storage vesicles in brain synaptosomes. AP5A is a specific adenylate kinase inhibitor in the hippocampus, decreasing the rate of decomposition of ADP and the formation of ATP; a pathway that influences the availability of purines in the central nervous system. AP4A is the only APnA that can induce a considerable increase in [Ca2+] in endothelial cells, indicating that its vasoactive effects are comparable to the known effects of arginine vasopressin, Angiotensin II, and ATP. AP4A is a ubiquitous ApnA is a signal molecule for DNA replication in mammalian cells. AP4A is a primer for oligoadenylate synthesis catalyzed by interferon-inducible 2-5A synthetase. AP4A is an avid inhibitor of eosinophil-derived neurotoxin (EDN). EDN is a catalytically proficient member of the pancreatic ribonuclease superfamily secreted along with other eosinophil granule proteins during innate host defense responses and various eosinophil-related inflammatory and allergic diseases. The ribonucleolytic activity of EDN is central to its antiviral and neurotoxic activities and possibly to other facets of its biological activity. (PMID: 11212966, 12738682, 11810214, 9607303, 8922753, 9187362, 16401072, 9694344, 9351706, 1953194). 5'; 5'''-Diadenosine tetraphosphate; Adenosine 5'-tetraphosphate; 5'-ester with adenosine; Adenosine-(5')-tetraphospho-(5')-adenosine; Diadenosine 5'; 5'''-P1; P4-tetraphosphate; P1; P4-Di(adenosin-5'-yl)tetraphosphate; P1; P4-Diadenosine-5'-tetraphosphate None None None 3.75 3.86 3.25 2.96 6.12 5.785 3.19 6.37 6.13 4.59 6.375 5.08 4.02 835.5326628_MZ C20H28N10O19P4_circa Un 1.0 None None None None Provisional assignment. Diadenosine tetraphosphate (AP4A) is a diadenosine polyphosphate. Diadenosine polyphosphates (APnAs, n=3-6) are a family of endogenous vasoactive purine dinucleotides which have been isolated from thrombocytes. APnAs have been demonstrated to be involved in the control of vascular tone as well as the growth of vascular smooth muscle cells and hence, possibly, in atherogenesis. APnAs isolated substances are Ap3A, Ap4A, Ap5A, and Ap6A. APnAs are naturally occurring substances that facilitate tear secretion; they are released from the corneal epithelium, they stimulate tear production and therefore they may be considered as physiological modulators of tear secretion. The APnAs were discovered in the mid-sixties in the course of studies on aminoacyl-tRNA synthetases (aaRS). APnAs have emerged as intracellular and extracellular signalling molecules implicated in the maintenance and regulation of vital cellular functions and become considered as second messengers. Great variety of physiological and pathological effects in mammalian cells was found to be associated with alterations of APnAs. APnAs are polyphosphated nucleotidic substances which are found in the CNS and are known to be released in a calcium-dependent manner from storage vesicles in brain synaptosomes. AP5A is a specific adenylate kinase inhibitor in the hippocampus, decreasing the rate of decomposition of ADP and the formation of ATP; a pathway that influences the availability of purines in the central nervous system. AP4A is the only APnA that can induce a considerable increase in [Ca2+] in endothelial cells, indicating that its vasoactive effects are comparable to the known effects of arginine vasopressin, Angiotensin II, and ATP. AP4A is a ubiquitous ApnA is a signal molecule for DNA replication in mammalian cells. AP4A is a primer for oligoadenylate synthesis catalyzed by interferon-inducible 2-5A synthetase. AP4A is an avid inhibitor of eosinophil-derived neurotoxin (EDN). EDN is a catalytically proficient member of the pancreatic ribonuclease superfamily secreted along with other eosinophil granule proteins during innate host defense responses and various eosinophil-related inflammatory and allergic diseases. The ribonucleolytic activity of EDN is central to its antiviral and neurotoxic activities and possibly to other facets of its biological activity. (PMID: 11212966, 12738682, 11810214, 9607303, 8922753, 9187362, 16401072, 9694344, 9351706, 1953194). 5'; 5'''-Diadenosine tetraphosphate; Adenosine 5'-tetraphosphate; 5'-ester with adenosine; Adenosine-(5')-tetraphospho-(5')-adenosine; Diadenosine 5'; 5'''-P1; P4-tetraphosphate; P1; P4-Di(adenosin-5'-yl)tetraphosphate; P1; P4-Diadenosine-5'-tetraphosphate None None None 5.19 0.4 2.51 4.61 6.405 8.675 6.54 3.465 7.12 5.24 6.52 4.53 3.11 2.825 836.4893718_MZ C43H83O13P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylinositol (16:0/18:0) or Phosphatidylinositol (18:0/16:0) 1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol); 1-Palmitoyl-2-stearoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(16:0/18:0); Phosphatidylinositol(34:0); PI(16:0/18:0); PI(34:0); PIno(16:0/18:0); PIno(34:0) None None None 5.2 3.7 4.12 3.43 4.375 3.41 3.975 5.585 3.14 3.5 4.895 837.4525312_MZ C43H83O13P Un 1.0 None None None None Putative assignment. Phosphatidylinositol (16:0/18:0) or Phosphatidylinositol (18:0/16:0) 1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol); 1-Palmitoyl-2-stearoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(16:0/18:0); Phosphatidylinositol(34:0); PI(16:0/18:0); PI(34:0); PIno(16:0/18:0); PIno(34:0) None None None 3.44 3.46 4.37 2.74 5.685 4.53 5.595 3.67 8.66 7.73 6.045 2.93 7.61 6.505 4.47 9.035 6.29 5.875 839.5572127_MZ C31H52N2O23_circa Un 1.0 None None None None Provisional assignment. Sialyl-Lewis X or 3-Sialyl Lewis 3'-Sialyl Lewis A; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy- D-Glucose; Sialyl Lea tri; Sialyl Lewis a; SLea None None None 1.44 3.33 2.01 1.56 1.27 3.2 2.29 1.0 1.37 841.6205664_MZ C31H52N2O23_circa Un 1.0 None None None None Provisional assignment. Sialyl-Lewis X or 3-Sialyl Lewis 3'-Sialyl Lewis A; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy- D-Glucose; Sialyl Lea tri; Sialyl Lewis a; SLea None None None 5.13 4.935 3.76 4.155 4.36 4.28 2.975 4.21 5.4 4.64 5.39 4.78 4.03 845.4722703_MZ C40H54N11O8S_circa Un 1.0 None None None None Provisional assignment. NMB acts by binding to its high affinity cell surface receptor, neuromedin B receptor (NMBR). This receptor is a G protein-coupled receptor with seven transmembrane spanning regions, hence the receptor is also denoted as a 7 transmembrane receptor (7-TMR). Upon binding several intracellular signaling pathways are triggered (see Figure 2). Neuromedin B (NMB) is a bombesin-related peptide in mammals. It was originally purified from pig spinal cord, and later shown to be present in human central nervous system and gastrointestinal tract. This structure shows the 4-10 fragment of neuromedin B. Trp-Ala-Thr-Gly-His-Phe-Met-NH2 None None None 3.605 2.875 3.05 3.1 4.755 5.58 3.965 8.125 7.58 6.655 4.01 7.36 5.44 4.14 8.465 6.25 4.945 845.5976297_MZ C40H54N11O8S_circa Un 1.0 None None None None Provisional assignment. NMB acts by binding to its high affinity cell surface receptor, neuromedin B receptor (NMBR). This receptor is a G protein-coupled receptor with seven transmembrane spanning regions, hence the receptor is also denoted as a 7 transmembrane receptor (7-TMR). Upon binding several intracellular signaling pathways are triggered (see Figure 2). Neuromedin B (NMB) is a bombesin-related peptide in mammals. It was originally purified from pig spinal cord, and later shown to be present in human central nervous system and gastrointestinal tract. This structure shows the 4-10 fragment of neuromedin B. Trp-Ala-Thr-Gly-His-Phe-Met-NH2 None None None 6.04 3.08 3.085 3.47 5.33 5.96 847.5578515_MZ C40H54N11O8S Un 1.0 None None None None Putative assignment. NMB acts by binding to its high affinity cell surface receptor, neuromedin B receptor (NMBR). This receptor is a G protein-coupled receptor with seven transmembrane spanning regions, hence the receptor is also denoted as a 7 transmembrane receptor (7-TMR). Upon binding several intracellular signaling pathways are triggered (see Figure 2). Neuromedin B (NMB) is a bombesin-related peptide in mammals. It was originally purified from pig spinal cord, and later shown to be present in human central nervous system and gastrointestinal tract. This structure shows the 4-10 fragment of neuromedin B. Trp-Ala-Thr-Gly-His-Phe-Met-NH2 None None None 5.27 5.24 5.49 8.32 8.63 3.99 4.39 4.035 5.04 847.5617009_MZ C40H54N11O8S Un 1.0 None None None None Putative assignment. NMB acts by binding to its high affinity cell surface receptor, neuromedin B receptor (NMBR). This receptor is a G protein-coupled receptor with seven transmembrane spanning regions, hence the receptor is also denoted as a 7 transmembrane receptor (7-TMR). Upon binding several intracellular signaling pathways are triggered (see Figure 2). Neuromedin B (NMB) is a bombesin-related peptide in mammals. It was originally purified from pig spinal cord, and later shown to be present in human central nervous system and gastrointestinal tract. This structure shows the 4-10 fragment of neuromedin B. Trp-Ala-Thr-Gly-His-Phe-Met-NH2 None None None 4.8 3.74 3.605 3.46 2.89 7.195 5.06 847.6093431_MZ C40H54N11O8S Un 1.0 None None None None Putative assignment. NMB acts by binding to its high affinity cell surface receptor, neuromedin B receptor (NMBR). This receptor is a G protein-coupled receptor with seven transmembrane spanning regions, hence the receptor is also denoted as a 7 transmembrane receptor (7-TMR). Upon binding several intracellular signaling pathways are triggered (see Figure 2). Neuromedin B (NMB) is a bombesin-related peptide in mammals. It was originally purified from pig spinal cord, and later shown to be present in human central nervous system and gastrointestinal tract. This structure shows the 4-10 fragment of neuromedin B. Trp-Ala-Thr-Gly-His-Phe-Met-NH2 None None None 9.485 9.455 7.485 8.19 7.59 6.75 5.53 9.115 7.905 6.05 8.57 9.485 5.84 8.69 7.935 6.73 9.53 9.205 849.5685272_MZ C49H56FeN4O6_circa Un 1.0 None None None None Provisional assignment. Heme A differs from heme B in that a methyl side chain at ring position 8 is oxidized into a formyl group, and one of the vinyl side chains, at ring position 2, has been replaced by an isoprenoid chain. Like heme B, heme A is often attached to the apoprotein (cytochromes or globins) through a coordination bond between the heme iron and a conserved amino acid side-chain. An example of a metalloprotein that contains heme A is cytochrome c oxidase. Both the formyl group and the isoprenoid side chain are thought to play important roles in conservation of the energy of oxygen reduction by cytochrome c oxidase.(Wikipedia). (SP-4-2)[7-ethenyl-17-formyl-12-[(4E; 8E)-1-hydroxy-5; 9; 13-trimethyl-4; 8; 12-tetradecatrienyl]-3; 8; 13-trimethyl-21H; 23H-porphine-2; 18-dipropanoato(4-)-kappaN21; kappaN22; kappaN23; kappaN24]-Ferrate(2-); Heme a; [SP-4-2-(E; E)]-[7-ethenyl-17-formyl-12-(1-hydroxy-5; 9; 13-trimethyl-4; 8; 12-tetradecatrienyl)-3; 8; 13-trimethyl-21H; 23H-porphine-2; 18-dipropanoato(4-)-N21; N22; N23; N24]-Ferrate(2-) None None None 0.55 7.23 3.05 3.305 7.89 7.955 3.655 6.93 6.61 9.345 2.11 5.89 8.23 4.365 851.4225953_MZ C49H56FeN4O6 Un 1.0 None None None None Heme A differs from heme B in that a methyl side chain at ring position 8 is oxidized into a formyl group, and one of the vinyl side chains, at ring position 2, has been replaced by an isoprenoid chain. Like heme B, heme A is often attached to the apoprotein (cytochromes or globins) through a coordination bond between the heme iron and a conserved amino acid side-chain. An example of a metalloprotein that contains heme A is cytochrome c oxidase. Both the formyl group and the isoprenoid side chain are thought to play important roles in conservation of the energy of oxygen reduction by cytochrome c oxidase.(Wikipedia). (SP-4-2)[7-ethenyl-17-formyl-12-[(4E; 8E)-1-hydroxy-5; 9; 13-trimethyl-4; 8; 12-tetradecatrienyl]-3; 8; 13-trimethyl-21H; 23H-porphine-2; 18-dipropanoato(4-)-kappaN21; kappaN22; kappaN23; kappaN24]-Ferrate(2-); Heme a; [SP-4-2-(E; E)]-[7-ethenyl-17-formyl-12-(1-hydroxy-5; 9; 13-trimethyl-4; 8; 12-tetradecatrienyl)-3; 8; 13-trimethyl-21H; 23H-porphine-2; 18-dipropanoato(4-)-N21; N22; N23; N24]-Ferrate(2-) None None None 4.815 2.72 1.72 2.05 0.55 2.41 851.5457044_MZ C49H56FeN4O6 Un 1.0 None None None None Putative assignment. Heme A differs from heme B in that a methyl side chain at ring position 8 is oxidized into a formyl group, and one of the vinyl side chains, at ring position 2, has been replaced by an isoprenoid chain. Like heme B, heme A is often attached to the apoprotein (cytochromes or globins) through a coordination bond between the heme iron and a conserved amino acid side-chain. An example of a metalloprotein that contains heme A is cytochrome c oxidase. Both the formyl group and the isoprenoid side chain are thought to play important roles in conservation of the energy of oxygen reduction by cytochrome c oxidase.(Wikipedia). (SP-4-2)[7-ethenyl-17-formyl-12-[(4E; 8E)-1-hydroxy-5; 9; 13-trimethyl-4; 8; 12-tetradecatrienyl]-3; 8; 13-trimethyl-21H; 23H-porphine-2; 18-dipropanoato(4-)-kappaN21; kappaN22; kappaN23; kappaN24]-Ferrate(2-); Heme a; [SP-4-2-(E; E)]-[7-ethenyl-17-formyl-12-(1-hydroxy-5; 9; 13-trimethyl-4; 8; 12-tetradecatrienyl)-3; 8; 13-trimethyl-21H; 23H-porphine-2; 18-dipropanoato(4-)-N21; N22; N23; N24]-Ferrate(2-) None None None 6.01 5.46 5.75 1.27 5.19 2.92 3.12 855.5928078_MZ C40H44N4O16_circa Un 1.0 None None None None Provisional assignment. Uroporphyrinogen III or Uroporphyrinogen I 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-(8CI)-2; 7; 12; 17-Porphinetetrapropionate; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-(8CI)-2; 7; 12; 17-Porphinetetrapropionic acid; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-21H; 23H-Porphine-2; 7; 12; 17-tetrapropanoate; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-21H; 23H-Porphine-2; 7; 12; 17-tetrapropanoic acid; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 7; 12; 17-tetrapropanoate; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 7; 12; 17-tetrapropanoic acid None None None 1.53 3.305 0.52 3.905 3.885 6.11 1.38 5.44 3.62 5.6 3.985 856.0475047_MZ C40H44N4O16_circa Un 1.0 None None None None Provisional assignment. Uroporphyrinogen III or Uroporphyrinogen I 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-(8CI)-2; 7; 12; 17-Porphinetetrapropionate; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-(8CI)-2; 7; 12; 17-Porphinetetrapropionic acid; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-21H; 23H-Porphine-2; 7; 12; 17-tetrapropanoate; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-21H; 23H-Porphine-2; 7; 12; 17-tetrapropanoic acid; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 7; 12; 17-tetrapropanoate; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 7; 12; 17-tetrapropanoic acid None None None 2.8 4.59 6.61 4.19 6.5 3.26 5.73 3.83 863.5356105_MZ C50H92NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C50H92NO8P 1-g-Linolenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; 1-gamma-Linolenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(18:3/24:1); GPCho(18:3n6/24:1n9); GPCho(18:3w6/24:1w9); GPCho(42:4); Lecithin; PC aa C42:4; PC(18:3/24:1); PC(18:3n6/24:1n9); PC(18:3w6/24:1w9); PC(42:4); Phosphatidylcholine(18:3/24:1); Phosphatidylcholine(18:3n6/24:1n9); Phosphatidylcholine(18:3w6/24:1w9); Phosphatidylcholine(42:4) None None None 5.91 3.16 8.2 6.985 5.73 5.3 5.205 8.45 6.78 8.365 6.395 3.54 863.5359844_MZ C50H92NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C50H92NO8P 1-g-Linolenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; 1-gamma-Linolenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(18:3/24:1); GPCho(18:3n6/24:1n9); GPCho(18:3w6/24:1w9); GPCho(42:4); Lecithin; PC aa C42:4; PC(18:3/24:1); PC(18:3n6/24:1n9); PC(18:3w6/24:1w9); PC(42:4); Phosphatidylcholine(18:3/24:1); Phosphatidylcholine(18:3n6/24:1n9); Phosphatidylcholine(18:3w6/24:1w9); Phosphatidylcholine(42:4) None None None 2.12 3.59 6.28 5.37 5.085 6.13 4.13 2.85 4.36 4.99 5.72 4.775 865.5141465_MZ C50H92NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C50H92NO8P 1-g-Linolenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; 1-gamma-Linolenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(18:3/24:1); GPCho(18:3n6/24:1n9); GPCho(18:3w6/24:1w9); GPCho(42:4); Lecithin; PC aa C42:4; PC(18:3/24:1); PC(18:3n6/24:1n9); PC(18:3w6/24:1w9); PC(42:4); Phosphatidylcholine(18:3/24:1); Phosphatidylcholine(18:3n6/24:1n9); Phosphatidylcholine(18:3w6/24:1w9); Phosphatidylcholine(42:4) None None None 1.69 3.74 5.13 2.84 5.71 0.09 0.07 0.63 866.5992217_MZ C26H42N7O17P3S_circa Un 1.0 None None None None Provisional assignment. 3-Methylcrotonyl-CoA or Tiglyl-CoA 3-Methylbut-2-enoyl-CoA; 3-Methylbut-2-enoyl-Coenzyme A; 3-Methylcrotonoyl-CoA; 3-Methylcrotonoyl-Coenzyme A; 3-Methylcrotonyl-CoA; 3-Methylcrotonyl-Coenzyme A; b-Methylcrotonyl-CoA (HMDB01493; b-Methylcrotonyl-Coenzyme A (HMDB01493; beta-Methylcrotonoyl-CoA; beta-Methylcrotonoyl-Coenzyme A; beta-Methylcrotonyl-CoA (HMDB01493; beta-Methylcrotonyl-Coenzyme A (HMDB01493; Dimethylacryloyl-CoA; Dimethylacryloyl-Coenzyme A None None None 2.32 3.24 4.015 1.47 5.98 3.44 867.5218413_MZ C26H42N7O17P3S_circa Un 1.0 None None None None Provisional assignment. 3-Methylcrotonyl-CoA or Tiglyl-CoA 3-Methylbut-2-enoyl-CoA; 3-Methylbut-2-enoyl-Coenzyme A; 3-Methylcrotonoyl-CoA; 3-Methylcrotonoyl-Coenzyme A; 3-Methylcrotonyl-CoA; 3-Methylcrotonyl-Coenzyme A; b-Methylcrotonyl-CoA (HMDB01493; b-Methylcrotonyl-Coenzyme A (HMDB01493; beta-Methylcrotonoyl-CoA; beta-Methylcrotonoyl-Coenzyme A; beta-Methylcrotonyl-CoA (HMDB01493; beta-Methylcrotonyl-Coenzyme A (HMDB01493; Dimethylacryloyl-CoA; Dimethylacryloyl-Coenzyme A None None None 1.12 5.33 7.42 2.57 1.62 0.13 0.31 867.5595266_MZ C26H42N7O17P3S_circa Un 1.0 None None None None Provisional assignment. 3-Methylcrotonyl-CoA or Tiglyl-CoA 3-Methylbut-2-enoyl-CoA; 3-Methylbut-2-enoyl-Coenzyme A; 3-Methylcrotonoyl-CoA; 3-Methylcrotonoyl-Coenzyme A; 3-Methylcrotonyl-CoA; 3-Methylcrotonyl-Coenzyme A; b-Methylcrotonyl-CoA (HMDB01493; b-Methylcrotonyl-Coenzyme A (HMDB01493; beta-Methylcrotonoyl-CoA; beta-Methylcrotonoyl-Coenzyme A; beta-Methylcrotonyl-CoA (HMDB01493; beta-Methylcrotonyl-Coenzyme A (HMDB01493; Dimethylacryloyl-CoA; Dimethylacryloyl-Coenzyme A None None None 2.92 3.44 1.01 2.26 2.905 6.99 7.155 5.46 0.66 5.7 6.095 1.67 5.74 7.8 2.365 867.5852684_MZ C26H42N7O17P3S_circa Un 1.0 None None None None Provisional assignment. 3-Methylcrotonyl-CoA or Tiglyl-CoA 3-Methylbut-2-enoyl-CoA; 3-Methylbut-2-enoyl-Coenzyme A; 3-Methylcrotonoyl-CoA; 3-Methylcrotonoyl-Coenzyme A; 3-Methylcrotonyl-CoA; 3-Methylcrotonyl-Coenzyme A; b-Methylcrotonyl-CoA (HMDB01493; b-Methylcrotonyl-Coenzyme A (HMDB01493; beta-Methylcrotonoyl-CoA; beta-Methylcrotonoyl-Coenzyme A; beta-Methylcrotonyl-CoA (HMDB01493; beta-Methylcrotonyl-Coenzyme A (HMDB01493; Dimethylacryloyl-CoA; Dimethylacryloyl-Coenzyme A None None None 3.28 0.19 2.32 5.975 6.03 3.715 2.76 4.18 5.07 3.58 5.055 5.6 2.21 867.5946480_MZ C26H42N7O17P3S_circa Un 1.0 None None None None Provisional assignment. 3-Methylcrotonyl-CoA or Tiglyl-CoA 3-Methylbut-2-enoyl-CoA; 3-Methylbut-2-enoyl-Coenzyme A; 3-Methylcrotonoyl-CoA; 3-Methylcrotonoyl-Coenzyme A; 3-Methylcrotonyl-CoA; 3-Methylcrotonyl-Coenzyme A; b-Methylcrotonyl-CoA (HMDB01493; b-Methylcrotonyl-Coenzyme A (HMDB01493; beta-Methylcrotonoyl-CoA; beta-Methylcrotonoyl-Coenzyme A; beta-Methylcrotonyl-CoA (HMDB01493; beta-Methylcrotonyl-Coenzyme A (HMDB01493; Dimethylacryloyl-CoA; Dimethylacryloyl-Coenzyme A None None None 4.07 2.79 5.43 6.305 7.77 4.46 869.5354905_MZ C26H42N7O17P3S_circa Un 1.0 None None None None Provisional assignment. 3-Methylcrotonyl-CoA or Tiglyl-CoA 3-Methylbut-2-enoyl-CoA; 3-Methylbut-2-enoyl-Coenzyme A; 3-Methylcrotonoyl-CoA; 3-Methylcrotonoyl-Coenzyme A; 3-Methylcrotonyl-CoA; 3-Methylcrotonyl-Coenzyme A; b-Methylcrotonyl-CoA (HMDB01493; b-Methylcrotonyl-Coenzyme A (HMDB01493; beta-Methylcrotonoyl-CoA; beta-Methylcrotonoyl-Coenzyme A; beta-Methylcrotonyl-CoA (HMDB01493; beta-Methylcrotonyl-Coenzyme A (HMDB01493; Dimethylacryloyl-CoA; Dimethylacryloyl-Coenzyme A None None None 3.64 1.22 3.13 6.48 7.03 1.88 3.77 0.58 4.43 5.315 869.5420643_MZ C26H42N7O17P3S_circa Un 1.0 None None None None Provisional assignment. 3-Methylcrotonyl-CoA or Tiglyl-CoA 3-Methylbut-2-enoyl-CoA; 3-Methylbut-2-enoyl-Coenzyme A; 3-Methylcrotonoyl-CoA; 3-Methylcrotonoyl-Coenzyme A; 3-Methylcrotonyl-CoA; 3-Methylcrotonyl-Coenzyme A; b-Methylcrotonyl-CoA (HMDB01493; b-Methylcrotonyl-Coenzyme A (HMDB01493; beta-Methylcrotonoyl-CoA; beta-Methylcrotonoyl-Coenzyme A; beta-Methylcrotonyl-CoA (HMDB01493; beta-Methylcrotonyl-Coenzyme A (HMDB01493; Dimethylacryloyl-CoA; Dimethylacryloyl-Coenzyme A None None None 2.61 2.2 1.345 3.18 5.545 5.155 5.57 3.23 4.815 6.35 2.86 5.925 6.05 3.85 873.6094804_MZ C40H46N4O17_circa Un 1.0 None None None None Provisional assignment. Hydroxymethylbilane is a molecule involved in the metabolism of porphyrin. In the third step, it is generated by the enzyme porphobilinogen deaminase , and in the next step the enzyme uroporphyrinogen III synthase converts it into uroporphyrinogen III. -- Wikipedia. 3; 8; 13; 18-Tetrakis(carboxymethyl)-19-(hydroxymethyl)bilane-2; 7; 12; 17-tetrapropanoate; 3; 8; 13; 18-Tetrakis(carboxymethyl)-19-(hydroxymethyl)bilane-2; 7; 12; 17-tetrapropanoic acid; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 22; 23; 24-hexahydro-19-(hydroxymethyl)-21H-Biline-2; 7; 12; 17-tetrapropanoate; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 22; 23; 24-hexahydro-19-(hydroxymethyl)-21H-Biline-2; 7; 12; 17-tetrapropanoic acid; 3-[2-[[4-(2-Carboxyethyl)-5-[[4-(2-carboxyethyl)-5-[[4-(2-carboxyethyl)-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoate; 3-[2-[[4-(2-Carboxyethyl)-5-[[4-(2-carboxyethyl)-5-[[4-(2-carboxyethyl)-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-5-(hydroxymethyl)-1H-pyrrol-3-yl]propanoic acid; Hydroxymethylbilane; Preuroporphyrinogen None None None 2.99 5.91 2.46 3.76 3.33 7.73 6.06 5.145 4.585 4.75 7.33 5.23 7.18 4.995 877.5174094_MZ C57H98O6 Un 1.0 None None None None Putative assignment. Triglyceride with formula C57H98O6 1-Palmitoyl-2-palmitoyl-3-docosahexaenoyl-glycerol; TAG(16:0/16:0/22:6); TAG(16:0/16:0/22:6n3); TAG(16:0/16:0/22:6w3); TAG(54:6); TG(16:0/16:0/22:6); TG(16:0/16:0/22:6n3); TG(16:0/16:0/22:6w3); TG(54:6); Tracylglycerol(16:0/16:0/22:6); Tracylglycerol(16:0/16:0/22:6n3); Tracylglycerol(16:0/16:0/22:6w3); Tracylglycerol(54:6); Triacylglycerol; Triglyceride None None None 5.48 2.5 4.17 4.33 2.19 2.24 6.76 5.36 6.17 877.5708293_MZ C57H98O6 Un 1.0 None None None None Putative assignment. Triglyceride with formula C57H98O6 1-Palmitoyl-2-palmitoyl-3-docosahexaenoyl-glycerol; TAG(16:0/16:0/22:6); TAG(16:0/16:0/22:6n3); TAG(16:0/16:0/22:6w3); TAG(54:6); TG(16:0/16:0/22:6); TG(16:0/16:0/22:6n3); TG(16:0/16:0/22:6w3); TG(54:6); Tracylglycerol(16:0/16:0/22:6); Tracylglycerol(16:0/16:0/22:6n3); Tracylglycerol(16:0/16:0/22:6w3); Tracylglycerol(54:6); Triacylglycerol; Triglyceride None None None 2.16 4.685 4.8 6.38 3.05 4.03 5.75 3.56 3.855 3.78 879.5207451_MZ C57H100O6 Un 1.0 None None None None Putative assignment. Triglyceride with formula C57H100O6 1-Palmitoyl-2-oleoyl-3-arachidonoyl-glycerol; TAG(16:0/18:1/20:4); TAG(16:0/18:1n9/20:4n6); TAG(16:0/18:1w9/20:4w6); TAG(54:5); TG(16:0/18:1/20:4); TG(16:0/18:1n9/20:4n6); TG(16:0/18:1w9/20:4w6); TG(54:5); Tracylglycerol(16:0/18:1/20:4); Tracylglycerol(16:0/18:1n9/20:4n6); Tracylglycerol(16:0/18:1w9/20:4w6); Tracylglycerol(54:5); Triacylglycerol; Triglyceride None None None 4.29 4.47 3.77 7.48 5.38 3.08 4.43 5.26 5.48 4.61 4.615 7.965 2.87 3.68 3.18 5.61 4.735 879.5278216_MZ C57H100O6 Un 1.0 None None None None Putative assignment. Triglyceride with formula C57H100O6 1-Palmitoyl-2-oleoyl-3-arachidonoyl-glycerol; TAG(16:0/18:1/20:4); TAG(16:0/18:1n9/20:4n6); TAG(16:0/18:1w9/20:4w6); TAG(54:5); TG(16:0/18:1/20:4); TG(16:0/18:1n9/20:4n6); TG(16:0/18:1w9/20:4w6); TG(54:5); Tracylglycerol(16:0/18:1/20:4); Tracylglycerol(16:0/18:1n9/20:4n6); Tracylglycerol(16:0/18:1w9/20:4w6); Tracylglycerol(54:5); Triacylglycerol; Triglyceride None None None 4.24 6.165 3.55 3.95 1.14 0.49 879.5290613_MZ C57H100O6 Un 1.0 None None None None Putative assignment. Triglyceride with formula C57H100O6 1-Palmitoyl-2-oleoyl-3-arachidonoyl-glycerol; TAG(16:0/18:1/20:4); TAG(16:0/18:1n9/20:4n6); TAG(16:0/18:1w9/20:4w6); TAG(54:5); TG(16:0/18:1/20:4); TG(16:0/18:1n9/20:4n6); TG(16:0/18:1w9/20:4w6); TG(54:5); Tracylglycerol(16:0/18:1/20:4); Tracylglycerol(16:0/18:1n9/20:4n6); Tracylglycerol(16:0/18:1w9/20:4w6); Tracylglycerol(54:5); Triacylglycerol; Triglyceride None None None 4.955 7.305 7.3 8.12 6.705 6.73 7.02 4.2 7.68 7.985 4.6 8.27 7.875 6.965 4.27 8.815 8.95 3.825 879.5302882_MZ C57H100O6 Un 1.0 None None None None Putative assignment. Triglyceride with formula C57H100O6 1-Palmitoyl-2-oleoyl-3-arachidonoyl-glycerol; TAG(16:0/18:1/20:4); TAG(16:0/18:1n9/20:4n6); TAG(16:0/18:1w9/20:4w6); TAG(54:5); TG(16:0/18:1/20:4); TG(16:0/18:1n9/20:4n6); TG(16:0/18:1w9/20:4w6); TG(54:5); Tracylglycerol(16:0/18:1/20:4); Tracylglycerol(16:0/18:1n9/20:4n6); Tracylglycerol(16:0/18:1w9/20:4w6); Tracylglycerol(54:5); Triacylglycerol; Triglyceride None None None 9.59 10.575 6.05 9.19 8.46 6.42 5.93 7.76 8.88 4.995 8.315 6.045 8.04 9.88 11.22 5.15 879.8364385_MZ C57H100O6 Un 1.0 None None None None Putative assignment. Triglyceride with formula C57H100O6 1-Palmitoyl-2-oleoyl-3-arachidonoyl-glycerol; TAG(16:0/18:1/20:4); TAG(16:0/18:1n9/20:4n6); TAG(16:0/18:1w9/20:4w6); TAG(54:5); TG(16:0/18:1/20:4); TG(16:0/18:1n9/20:4n6); TG(16:0/18:1w9/20:4w6); TG(54:5); Tracylglycerol(16:0/18:1/20:4); Tracylglycerol(16:0/18:1n9/20:4n6); Tracylglycerol(16:0/18:1w9/20:4w6); Tracylglycerol(54:5); Triacylglycerol; Triglyceride None None None 5.22 3.76 6.605 3.76 1.79 881.3506637_MZ C57H102O6_circa Un 1.0 None None None None Provisional assignment. Triglyceride with formula C57H102O6 1-Palmitoyl-2-stearoyl-3-arachidonoyl-glycerol; TAG(16:0/18:0/20:4); TAG(16:0/18:0/20:4n6); TAG(16:0/18:0/20:4w6); TAG(54:4); TG(16:0/18:0/20:4); TG(16:0/18:0/20:4n6); TG(16:0/18:0/20:4w6); TG(54:4); Tracylglycerol(16:0/18:0/20:4); Tracylglycerol(16:0/18:0/20:4n6); Tracylglycerol(16:0/18:0/20:4w6); Tracylglycerol(54:4); Triacylglycerol; Triglyceride None None None 7.14 4.14 5.595 5.11 7.19 3.97 2.97 881.4848748_MZ C57H102O6_circa Un 1.0 None None None None Provisional assignment. Triglyceride with formula C57H102O6 1-Palmitoyl-2-stearoyl-3-arachidonoyl-glycerol; TAG(16:0/18:0/20:4); TAG(16:0/18:0/20:4n6); TAG(16:0/18:0/20:4w6); TAG(54:4); TG(16:0/18:0/20:4); TG(16:0/18:0/20:4n6); TG(16:0/18:0/20:4w6); TG(54:4); Tracylglycerol(16:0/18:0/20:4); Tracylglycerol(16:0/18:0/20:4n6); Tracylglycerol(16:0/18:0/20:4w6); Tracylglycerol(54:4); Triacylglycerol; Triglyceride None None None 4.23 2.45 1.69 2.72 3.69 2.695 3.88 881.5598023_MZ C57H102O6 Un 1.0 None None None None Putative assignment. Triglyceride with formula C57H102O6 1-Palmitoyl-2-stearoyl-3-arachidonoyl-glycerol; TAG(16:0/18:0/20:4); TAG(16:0/18:0/20:4n6); TAG(16:0/18:0/20:4w6); TAG(54:4); TG(16:0/18:0/20:4); TG(16:0/18:0/20:4n6); TG(16:0/18:0/20:4w6); TG(54:4); Tracylglycerol(16:0/18:0/20:4); Tracylglycerol(16:0/18:0/20:4n6); Tracylglycerol(16:0/18:0/20:4w6); Tracylglycerol(54:4); Triacylglycerol; Triglyceride None None None 2.5 2.415 4.19 7.645 5.775 3.215 5.77 5.49 6.24 6.07 2.1 881.8493713_MZ C57H102O6 Un 1.0 None None None None Putative assignment. Triglyceride with formula C57H102O6 1-Palmitoyl-2-stearoyl-3-arachidonoyl-glycerol; TAG(16:0/18:0/20:4); TAG(16:0/18:0/20:4n6); TAG(16:0/18:0/20:4w6); TAG(54:4); TG(16:0/18:0/20:4); TG(16:0/18:0/20:4n6); TG(16:0/18:0/20:4w6); TG(54:4); Tracylglycerol(16:0/18:0/20:4); Tracylglycerol(16:0/18:0/20:4n6); Tracylglycerol(16:0/18:0/20:4w6); Tracylglycerol(54:4); Triacylglycerol; Triglyceride None None None 6.075 2.85 4.765 6.52 3.92 2.42 891.4938700_MZ C48H93NO11S_circa Un 1.0 None None None None Provisional assignment. 3-O-Sulfogalactosylceramide is an acidic, sulfated glycosphingolipid, often known as sulfatide. This lipid occurs in membranes of various cell types, but is found in particularly high concentrations in myelin where it constitutes 3-4% of total membrane lipids. This lipid is synthesized primarily in the oligodendrocytes in the central nervous system. Accumulation of this lipid in the lysosomes is a characteristic of metachromatic leukodystrophy, a lysosomal storage disease caused by the deficiency of arylsulfatase A. Alterations in sulfatide metabolism, trafficking, and homeostasis are present in the earliest clinically recognizable stages of Alzheimer's disease. Cerebrosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Cerebrosides have a single sugar group linked to ceramide. The most common are galactocerebrosides (containing galactose), the least common are glucocerebrosides (containing glucose). Galactocerebrosides are found predominantly in neuronal cell membranes. In contrast glucocerebrosides are not normally found in membranes. Instead, they are typically intermediates in the synthesis or degradation of more complex glycosphingolipids. Galactocerebrosides are synthesized from ceramide and UDP-galactose. Excess lysosomal accumulation of glucocerebrosides is found in Gaucher disease. Sulfatides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Sulfatides are the sulfuric acid esters of galactocerebrosides. They are synthesized from galactocerebrosides and activated sulfate, 3'-phosphoadenosine 5'-phosphosulfate (PAPS). 3'-O-Sulphogalactosylceramide; 3-O-Sulfo-beta-D-galactosylceramide; 3-O-Sulfo-beta-delta-galactosylceramide; 3-O-Sulfogalactosylceramide; 3-O-Sulphogalactosylceramide; Cerebroside 3-sulfate; Cerebroside 3-sulphate; Galactosylceramide-sulfate; Galactosylceramide-sulphate; Galactosylceramidesulfate; Galactosylceramidesulphate; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; Sulfatide; Sulfatide (d18:1/24:0); [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide None None None 4.335 4.245 3.18 5.33 4.42 5.795 5.945 4.88 5.92 8.32 5.43 3.72 5.12 3.47 893.5092809_MZ C48H93NO11S_circa Un 1.0 None None None None Provisional assignment. 3-O-Sulfogalactosylceramide is an acidic, sulfated glycosphingolipid, often known as sulfatide. This lipid occurs in membranes of various cell types, but is found in particularly high concentrations in myelin where it constitutes 3-4% of total membrane lipids. This lipid is synthesized primarily in the oligodendrocytes in the central nervous system. Accumulation of this lipid in the lysosomes is a characteristic of metachromatic leukodystrophy, a lysosomal storage disease caused by the deficiency of arylsulfatase A. Alterations in sulfatide metabolism, trafficking, and homeostasis are present in the earliest clinically recognizable stages of Alzheimer's disease. Cerebrosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Cerebrosides have a single sugar group linked to ceramide. The most common are galactocerebrosides (containing galactose), the least common are glucocerebrosides (containing glucose). Galactocerebrosides are found predominantly in neuronal cell membranes. In contrast glucocerebrosides are not normally found in membranes. Instead, they are typically intermediates in the synthesis or degradation of more complex glycosphingolipids. Galactocerebrosides are synthesized from ceramide and UDP-galactose. Excess lysosomal accumulation of glucocerebrosides is found in Gaucher disease. Sulfatides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Sulfatides are the sulfuric acid esters of galactocerebrosides. They are synthesized from galactocerebrosides and activated sulfate, 3'-phosphoadenosine 5'-phosphosulfate (PAPS). 3'-O-Sulphogalactosylceramide; 3-O-Sulfo-beta-D-galactosylceramide; 3-O-Sulfo-beta-delta-galactosylceramide; 3-O-Sulfogalactosylceramide; 3-O-Sulphogalactosylceramide; Cerebroside 3-sulfate; Cerebroside 3-sulphate; Galactosylceramide-sulfate; Galactosylceramide-sulphate; Galactosylceramidesulfate; Galactosylceramidesulphate; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; Sulfatide; Sulfatide (d18:1/24:0); [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide None None None 11.205 11.36 10.97 12.17 11.265 11.32 9.735 11.075 11.395 11.53 11.42 11.085 11.88 10.87 10.57 11.17 11.25 10.73 893.5103918_MZ C48H93NO11S_circa Un 1.0 None None None None Provisional assignment. 3-O-Sulfogalactosylceramide is an acidic, sulfated glycosphingolipid, often known as sulfatide. This lipid occurs in membranes of various cell types, but is found in particularly high concentrations in myelin where it constitutes 3-4% of total membrane lipids. This lipid is synthesized primarily in the oligodendrocytes in the central nervous system. Accumulation of this lipid in the lysosomes is a characteristic of metachromatic leukodystrophy, a lysosomal storage disease caused by the deficiency of arylsulfatase A. Alterations in sulfatide metabolism, trafficking, and homeostasis are present in the earliest clinically recognizable stages of Alzheimer's disease. Cerebrosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Cerebrosides have a single sugar group linked to ceramide. The most common are galactocerebrosides (containing galactose), the least common are glucocerebrosides (containing glucose). Galactocerebrosides are found predominantly in neuronal cell membranes. In contrast glucocerebrosides are not normally found in membranes. Instead, they are typically intermediates in the synthesis or degradation of more complex glycosphingolipids. Galactocerebrosides are synthesized from ceramide and UDP-galactose. Excess lysosomal accumulation of glucocerebrosides is found in Gaucher disease. Sulfatides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Sulfatides are the sulfuric acid esters of galactocerebrosides. They are synthesized from galactocerebrosides and activated sulfate, 3'-phosphoadenosine 5'-phosphosulfate (PAPS). 3'-O-Sulphogalactosylceramide; 3-O-Sulfo-beta-D-galactosylceramide; 3-O-Sulfo-beta-delta-galactosylceramide; 3-O-Sulfogalactosylceramide; 3-O-Sulphogalactosylceramide; Cerebroside 3-sulfate; Cerebroside 3-sulphate; Galactosylceramide-sulfate; Galactosylceramide-sulphate; Galactosylceramidesulfate; Galactosylceramidesulphate; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; Sulfatide; Sulfatide (d18:1/24:0); [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide None None None 7.04 1.87 2.51 3.29 3.04 8.675 7.07 7.7 6.59 895.5257963_MZ C44H80O13P2_circa Un 1.0 None None None None Provisional assignment. Phosphatidylglycerol Phosphate with formula C44H80O13P2 1-Palmitoyl-2-adrenoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate); 3-Sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid; PGP(16:0/22:4); PGP(16:0/22:4n6); PGP(16:0/22:4w6); PGP(38:4) None None None 8.81 9.615 8.45 7.785 4.38 7.27 4.34 6.915 5.21 6.62 5.55 11.59 9.97 8.86 895.5911377_MZ C44H80O13P2_circa Un 1.0 None None None None Provisional assignment. Phosphatidylglycerol Phosphate with formula C44H80O13P2 1-Palmitoyl-2-adrenoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate); 3-Sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid; PGP(16:0/22:4); PGP(16:0/22:4n6); PGP(16:0/22:4w6); PGP(38:4) None None None 2.67 0.21 2.04 5.825 5.83 2.95 5.015 6.605 2.88 3.03 905.3926189_MZ C48H89NO13_circa Un 1.0 None None None None Provisional assignment. Galabiosylceramide (d18:1/9Z-18:1) or Lactosyceramide (d18:1/18:1(9Z)) 1-O-(4-O-alpha-D-Galactopyranosyl-beta-D-galactopyranosyl)-Ceramide; 1-O-(4-O-alpha-delta-Galactopyranosyl-beta-delta-galactopyranosyl)-Ceramide; Digalactosylceramide; Gal-alpha1->4Gal-beta1->1'Cer None None None 5.075 5.115 6.675 6.34 5.61 5.085 3.62 5.13 3.55 6.315 4.895 6.415 3.46 5.6 909.4797663_MZ C49H83O13P Un 1.0 None None None None Phosphatidylinositol with formula C49H83O13P 1-Octadecanoyl-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(18:0/22:6); Phosphatidylinositol(18:0/22:6n3); Phosphatidylinositol(18:0/22:6w3); Phosphatidylinositol(40:6); PI(18:0/22:6); PI(18:0/22:6n3); PI(18:0/22:6w3); PI(40:6); PIno(18:0/22:6); PIno(18:0/22:6n3); PIno(18:0/22:6w3); PIno(40:6) None None None 2.7 1.95 1.04 0.07 2.405 909.6072942_MZ C49H83O13P Un 1.0 None None None None Phosphatidylinositol with formula C49H83O13P 1-Octadecanoyl-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(18:0/22:6); Phosphatidylinositol(18:0/22:6n3); Phosphatidylinositol(18:0/22:6w3); Phosphatidylinositol(40:6); PI(18:0/22:6); PI(18:0/22:6n3); PI(18:0/22:6w3); PI(40:6); PIno(18:0/22:6); PIno(18:0/22:6n3); PIno(18:0/22:6w3); PIno(40:6) None None None 4.92 2.75 7.975 4.8 2.27 5.63 5.37 5.875 3.995 4.79 3.26 2.29 6.555 6.32 5.72 911.4436442_MZ C49H85O13P Un 1.0 None None None None Putative assignment. Phosphatidylinositol with formula C49H85O13P 1-Octadecanoyl-2-(4Z; 7Z; 10Z; 13Z; 16Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Octadecanoyl-2-(7Z; 10Z; 13Z; 16Z; 19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Stearoyl-2-docosapentaenoyl-sn-glycero-3-phosphoinositol; 1-Stearoyl-2-osbondoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(18:0/22:5); Phosphatidylinositol(18:0/22:5n6); Phosphatidylinositol(18:0/22:5w6); Phosphatidylinositol(40:5); PI(18:0/22:5); PI(18:0/22:5n6); PI(18:0/22:5w6); PI(40:5); PIno(18:0/22:5); PIno(18:0/22:5n6); PIno(18:0/22:5w6); PIno(40:5) None None None 4.33 10.035 3.26 9.12 2.8 3.12 2.545 10.62 6.35 3.175 9.48 2.45 911.5181368_MZ C49H85O13P Un 1.0 None None None None Phosphatidylinositol with formula C49H85O13P 1-Octadecanoyl-2-(4Z; 7Z; 10Z; 13Z; 16Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Octadecanoyl-2-(7Z; 10Z; 13Z; 16Z; 19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Stearoyl-2-docosapentaenoyl-sn-glycero-3-phosphoinositol; 1-Stearoyl-2-osbondoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(18:0/22:5); Phosphatidylinositol(18:0/22:5n6); Phosphatidylinositol(18:0/22:5w6); Phosphatidylinositol(40:5); PI(18:0/22:5); PI(18:0/22:5n6); PI(18:0/22:5w6); PI(40:5); PIno(18:0/22:5); PIno(18:0/22:5n6); PIno(18:0/22:5w6); PIno(40:5) None None None 5.24 3.62 6.815 6.65 3.27 3.765 3.74 3.01 911.5804995_MZ C49H85O13P Un 1.0 None None None None Phosphatidylinositol with formula C49H85O13P 1-Octadecanoyl-2-(4Z; 7Z; 10Z; 13Z; 16Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Octadecanoyl-2-(7Z; 10Z; 13Z; 16Z; 19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Stearoyl-2-docosapentaenoyl-sn-glycero-3-phosphoinositol; 1-Stearoyl-2-osbondoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(18:0/22:5); Phosphatidylinositol(18:0/22:5n6); Phosphatidylinositol(18:0/22:5w6); Phosphatidylinositol(40:5); PI(18:0/22:5); PI(18:0/22:5n6); PI(18:0/22:5w6); PI(40:5); PIno(18:0/22:5); PIno(18:0/22:5n6); PIno(18:0/22:5w6); PIno(40:5) None None None 3.33 2.94 5.705 3.745 3.645 4.06 6.76 4.75 3.03 2.065 912.3660908_MZ C52H96NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C52H96NO8P 1-Meadoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(20:3/24:1); GPCho(20:3n9/24:1n9); GPCho(20:3w9/24:1w9); GPCho(44:4); Lecithin; PC(20:3/24:1); PC(20:3n9/24:1n9); PC(20:3w9/24:1w9); PC(44:4); Phosphatidylcholine(20:3/24:1); Phosphatidylcholine(20:3n9/24:1n9); Phosphatidylcholine(20:3w9/24:1w9); Phosphatidylcholine(44:4) None None None 2.87 3.98 2.87 3.49 3.97 3.23 2.13 3.575 2.94 913.5895629_MZ C52H96NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C52H96NO8P 1-Meadoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(20:3/24:1); GPCho(20:3n9/24:1n9); GPCho(20:3w9/24:1w9); GPCho(44:4); Lecithin; PC(20:3/24:1); PC(20:3n9/24:1n9); PC(20:3w9/24:1w9); PC(44:4); Phosphatidylcholine(20:3/24:1); Phosphatidylcholine(20:3n9/24:1n9); Phosphatidylcholine(20:3w9/24:1w9); Phosphatidylcholine(44:4) None None None 2.43 1.39 0.04 5.775 4.29 3.875 0.69 4.52 4.87 2.95 3.1 3.09 919.5644813_MZ C50H95NO11S_circa Un 1.0 None None None None Provisional assignment. 3-O-Sulfogalactosylceramide is an acidic, sulfated glycosphingolipid, often known as sulfatide. This lipid occurs in membranes of various cell types, but is found in particularly high concentrations in myelin where it constitutes 3-4% of total membrane lipids. This lipid is synthesized primarily in the oligodendrocytes in the central nervous system. Accumulation of this lipid in the lysosomes is a characteristic of metachromatic leukodystrophy, a lysosomal storage disease caused by the deficiency of arylsulfatase A. Alterations in sulfatide metabolism, trafficking, and homeostasis are present in the earliest clinically recognizable stages of Alzheimer's disease.Cerebrosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Cerebrosides have a single sugar group linked to ceramide. The most common are galactocerebrosides (containing galactose), the least common are glucocerebrosides (containing glucose). Galactocerebrosides are found predominantly in neuronal cell membranes. In contrast glucocerebrosides are not normally found in membranes. Instead, they are typically intermediates in the synthesis or degradation of more complex glycosphingolipids. Galactocerebrosides are synthesized from ceramide and UDP-galactose. Excess lysosomal accumulation of glucocerebrosides is found in Gaucher disease. Sulfatides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Sulfatides are the sulfuric acid esters of galactocerebrosides. They are synthesized from galactocerebrosides and activated sulfate, 3'-phosphoadenosine 5'-phosphosulfate (PAPS). 3'-O-Sulphogalactosylceramide; 3-O-Sulfo-beta-D-galactosylceramide; 3-O-Sulfo-beta-delta-galactosylceramide; 3-O-Sulfogalactosylceramide; Cerebroside 3-sulfate; Cerebroside 3-sulphate; Galactosylceramide-sulfate; Galactosylceramide-sulphate; Galactosylceramidesulfate; Galactosylceramidesulphate; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-17-Hexacosenamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-17-Hexacosenamide; Sulfatide; Sulfatide (d18:1/26:1(17Z)); [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-17-Hexcacosenamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-17-Hexcacosenamide None None None 2.78 3.02 5.99 2.58 6.505 4.56 6.25 923.3575078_MZ C50H95NO11S_circa Un 1.0 None None None None Provisional assignment. 3-O-Sulfogalactosylceramide is an acidic, sulfated glycosphingolipid, often known as sulfatide. This lipid occurs in membranes of various cell types, but is found in particularly high concentrations in myelin where it constitutes 3-4% of total membrane lipids. This lipid is synthesized primarily in the oligodendrocytes in the central nervous system. Accumulation of this lipid in the lysosomes is a characteristic of metachromatic leukodystrophy, a lysosomal storage disease caused by the deficiency of arylsulfatase A. Alterations in sulfatide metabolism, trafficking, and homeostasis are present in the earliest clinically recognizable stages of Alzheimer's disease.Cerebrosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Cerebrosides have a single sugar group linked to ceramide. The most common are galactocerebrosides (containing galactose), the least common are glucocerebrosides (containing glucose). Galactocerebrosides are found predominantly in neuronal cell membranes. In contrast glucocerebrosides are not normally found in membranes. Instead, they are typically intermediates in the synthesis or degradation of more complex glycosphingolipids. Galactocerebrosides are synthesized from ceramide and UDP-galactose. Excess lysosomal accumulation of glucocerebrosides is found in Gaucher disease. Sulfatides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Sulfatides are the sulfuric acid esters of galactocerebrosides. They are synthesized from galactocerebrosides and activated sulfate, 3'-phosphoadenosine 5'-phosphosulfate (PAPS). 3'-O-Sulphogalactosylceramide; 3-O-Sulfo-beta-D-galactosylceramide; 3-O-Sulfo-beta-delta-galactosylceramide; 3-O-Sulfogalactosylceramide; Cerebroside 3-sulfate; Cerebroside 3-sulphate; Galactosylceramide-sulfate; Galactosylceramide-sulphate; Galactosylceramidesulfate; Galactosylceramidesulphate; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-17-Hexacosenamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-17-Hexacosenamide; Sulfatide; Sulfatide (d18:1/26:1(17Z)); [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-17-Hexcacosenamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-17-Hexcacosenamide None None None 4.12 4.06 0.81 2.37 2.685 2.78 2.09 3.02 1.11 3.05 923.6921626_MZ C50H95NO11S_circa Un 1.0 None None None None Provisional assignment. 3-O-Sulfogalactosylceramide is an acidic, sulfated glycosphingolipid, often known as sulfatide. This lipid occurs in membranes of various cell types, but is found in particularly high concentrations in myelin where it constitutes 3-4% of total membrane lipids. This lipid is synthesized primarily in the oligodendrocytes in the central nervous system. Accumulation of this lipid in the lysosomes is a characteristic of metachromatic leukodystrophy, a lysosomal storage disease caused by the deficiency of arylsulfatase A. Alterations in sulfatide metabolism, trafficking, and homeostasis are present in the earliest clinically recognizable stages of Alzheimer's disease.Cerebrosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Cerebrosides have a single sugar group linked to ceramide. The most common are galactocerebrosides (containing galactose), the least common are glucocerebrosides (containing glucose). Galactocerebrosides are found predominantly in neuronal cell membranes. In contrast glucocerebrosides are not normally found in membranes. Instead, they are typically intermediates in the synthesis or degradation of more complex glycosphingolipids. Galactocerebrosides are synthesized from ceramide and UDP-galactose. Excess lysosomal accumulation of glucocerebrosides is found in Gaucher disease. Sulfatides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Sulfatides are the sulfuric acid esters of galactocerebrosides. They are synthesized from galactocerebrosides and activated sulfate, 3'-phosphoadenosine 5'-phosphosulfate (PAPS). 3'-O-Sulphogalactosylceramide; 3-O-Sulfo-beta-D-galactosylceramide; 3-O-Sulfo-beta-delta-galactosylceramide; 3-O-Sulfogalactosylceramide; Cerebroside 3-sulfate; Cerebroside 3-sulphate; Galactosylceramide-sulfate; Galactosylceramide-sulphate; Galactosylceramidesulfate; Galactosylceramidesulphate; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-17-Hexacosenamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-17-Hexacosenamide; Sulfatide; Sulfatide (d18:1/26:1(17Z)); [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-17-Hexcacosenamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-17-Hexcacosenamide None None None 2.78 0.39 3.795 1.54 3.69 3.04 4.06 931.6520544_MZ C20H29N10O23P5_circa Un 1.0 None None None None Provisional assignment. Guanosine pentaphosphate adenosine is a dinucleoside polyphosphate. Dinucleoside polyphosphates are an interesting group of signalling molecules that control numerous physiological functions. Diadenosine compounds, with a backbone of anything from two to seven phosphates, are known to occur naturally. Some of them have been isolated from cerebral nerve terminals and, acting via nucleoside (P1), nucleotide (P2), or dinucleotide receptors, can affect central nervous system function. Many of them have been isolated from human blood platelet secretory granules and are potentially involved in haemostatic mechanisms and peripheral control of vascular tone. Many visceral organs respond to the application of adenine dinucleotides and, although they act on receptors in the periphery that can be mainly defined as either P1 or P2, evidence is now accumulating for discrete dinucleotide receptors. In the periphery, adenine dinucleotides can be potent agonists, with diverse functions, causing contraction or relaxation of smooth muscle. Many P2X receptor proteins and P2Y receptors have been cloned and adenine dinucleotides have a variable pharmacological profile at these receptors and may be useful tools for characterising subtypes of P2X and P2Y receptors. Many extracellular roles of diadenosine polyphosphates are emerging as yet increasingly important, natural ligands for a plethora of structurally diverse mononucleotide and dinucleotide receptors. (PMID: 12772275, 7767329). P1-(5'-Adenosyl)-P5-(5'-guanosyl) pentaphosphate None None None 3.77 6.5 4.68 5.59 4.17 5.075 5.89 933.6679928_MZ C53H104NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C53H104NO8P 1-Lignoceroyl-2-nervonoyl-sn-glycero-3-phosphoethanolamine; GPEtn(24:0/24:1); GPEtn(24:0/24:1n9); GPEtn(24:0/24:1w9); GPEtn(48:1); PE(24:0/24:1); PE(24:0/24:1n9); PE(24:0/24:1w9); PE(48:1); Phophatidylethanolamine(24:0/24:1); Phophatidylethanolamine(24:0/24:1n9); Phophatidylethanolamine(24:0/24:1w9); Phophatidylethanolamine(48:1) None None None 3.74 3.83 4.18 4.42 6.36 2.05 6.19 8.885 8.17 7.27 6.0 6.755 8.03 3.095 6.44 8.17 3.155 934.3396442_MZ C54H94NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C54H94NO8P 1-Docosahexaenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(22:6/24:1); GPCho(22:6n3/24:1n9); GPCho(22:6w3/24:1w9); GPCho(46:7); Lecithin; PC(22:6/24:1); PC(22:6n3/24:1n9); PC(22:6w3/24:1w9); PC(46:7); Phosphatidylcholine(22:6/24:1); Phosphatidylcholine(22:6n3/24:1n9); Phosphatidylcholine(22:6w3/24:1w9); Phosphatidylcholine(46:7) None None None 2.88 4.76 4.835 5.75 2.99 5.18 6.1 5.21 4.615 2.295 3.03 4.405 5.87 4.44 2.41 3.91 937.5762276_MZ C54H96NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C54H96NO8P 1-Docosapentaenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; 1-Osbondoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(22:5/24:1); GPCho(22:5n6/24:1n9); GPCho(22:5w6/24:1w9); GPCho(46:6); Lecithin; PC(22:5/24:1); PC(22:5n6/24:1n9); PC(22:5w6/24:1w9); PC(46:6); Phosphatidylcholine(22:5/24:1); Phosphatidylcholine(22:5n6/24:1n9); Phosphatidylcholine(22:5w6/24:1w9); Phosphatidylcholine(46:6) None None None 3.93 4.38 2.49 6.91 5.95 6.79 5.11 5.84 4.25 943.3538583_MZ C34H56N2O27 Un 1.0 None None None None Disialyllactose is a naturally occurring oligosaccharide present in the cell surface and in breast milk. Disialyllactose has been identified as one of the binding sites of the C fragment of the clostridial tetanus toxin, binding with great specificity and high affinity. Clostridial neurotoxins, botulinum and tetanus, gain entry into motor neurons by binding to the sialic or N-acetylneuraminic acid (NeuAc) residues of gangliosides and specific protein receptors attached to the cell's surface. Neurotoxins interact with motor neurons, blocking acetylcholine release and causing muscle paralysis and death. The glycosidic linkage between Neu5Ac and other monosaccharides is susceptible to hydrolysis at low pH, and disialyl lactose is unstable under acidic conditions. (PMID: 16713287, 16104015, 7263800, 7972078). a-Neu5Ac-(2->8)-a-Neu5Ac-(2->3)-b-D-Gal-(1->4)-D-Glc; alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-D-Glc; Di-(N-acetylneuramin)lactose; Disialyllactose; O-(N-Acetyl-a-neuraminosyl)-(2->8)-O-(N-acetyl-a-neuraminosyl)-(2->3)-O-b-D-galactopyranosyl-(1->4)-D-Glucopyranose; O-(N-Acetyl-a-neuraminyl)-(2->8)-O-(N-acetyl-a-neuraminyl)-(2->3)-O-b-D-galactopyranosyl-(1->4)-D-Glucopyranose; O-(N-Acetyl-alpha-neuraminosyl)-(2-8)-O-(N-acetyl-alpha-neuraminosyl)-(2-3)-O-beta-D-galactopyranosyl-(1-4)- D-glucopyranose; O-(N-Acetyl-alpha-neuraminosyl)-(2-8)-O-(N-acetyl-alpha-neuraminosyl)-(2-3)-O-beta-delta-galactopyranosyl-(1-4)- D-glucopyranose; O-(N-Acetyl-alpha-neuraminosyl)-(2->8)-O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-D-Glucopyranose; O-(N-Acetyl-alpha-neuraminosyl)-(2->8)-O-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)- D-Glucopyranose; O-(N-Acetyl-alpha-neuraminyl)-(2-8)-O-(N-acetyl-alpha-neuraminyl)-(2-3)-O-beta-D-galactopyranosyl-(1-4)-D-glucopyranose; O-(N-Acetyl-alpha-neuraminyl)-(2-8)-O-(N-acetyl-alpha-neuraminyl)-(2-3)-O-beta-delta-galactopyranosyl-(1-4)-delta-glucopyranose; O-(N-Acetyl-alpha-neuraminyl)-(2->8)-O-(N-acetyl-alpha-neuraminyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-D-Glucopyranose; O-(N-Acetyl-alpha-neuraminyl)-(2->8)-O-(N-acetyl-alpha-neuraminyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-delta- Glucopyranose; Sia-(2-8)-sia-(2-3)gal-(1-4)glc None None None 4.75 6.69 7.83 4.075 6.895 4.85 945.5116483_MZ C54H104NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C54H104NO8P 1-Erucoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(22:1/24:1); GPCho(22:1n9/24:1n9); GPCho(22:1w9/24:1w9); GPCho(46:2); Lecithin; PC(22:1/24:1); PC(22:1n9/24:1n9); PC(22:1w9/24:1w9); PC(46:2); Phosphatidylcholine(22:1/24:1); Phosphatidylcholine(22:1n9/24:1n9); Phosphatidylcholine(22:1w9/24:1w9); Phosphatidylcholine(46:2) None None None 0.87 7.96 3.82 2.84 1.65 3.66 1.85 2.18 1.93 971.4519426_MZ C47H88O16P2_circa Un 1.0 None None None None Provisional assignment. Phosphatidylinositol Phosphate with formula C47H88O16P2 1-Hexadecanoyl-2-(13Z; 16Z-docosadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate); 1-Palmitoyl-2-docosadienoyl-sn-glycero-3-phosphoinositol-phosphate; 1-Phosphatidyl-1D-myo-inositol-4-phosphate; Phosphatidylinositol Phosphate(16:0/22:2); Phosphatidylinositol Phosphate(16:0/22:2n6); Phosphatidylinositol Phosphate(16:0/22:2w6); Phosphatidylinositol Phosphate(38:2); PIP(16:0/22:2); PIP(16:0/22:2n6); PIP(16:0/22:2w6); PIP(38:2); PIP[3'](16:0/22:2(13Z; 16Z)) None None None 6.635 3.98 5.85 973.4646059_MZ C40H53N11O18_circa Un 1.0 None None None None Provisional assignment. 5-Methyltetrahydropteroylpentaglutamate is a naturally occurring folate coenzyme; binds to an inhibits glyxine N-methyltransferase to regulate the availability of methyl groups in the liver (Journal of Biological Chemistry 264 (16): 9638-9642 JUN 5 1989 ). 5-Me-Thf(glu)5; 5-Methyltetrahydropteroylpentaglutamate; 5-Methyltetrahydropteroylpentaglutamic acid None None None 7.71 5.065 7.515 975.4804049_MZ C40H53N11O18_circa Un 1.0 None None None None Provisional assignment. 5-Methyltetrahydropteroylpentaglutamate is a naturally occurring folate coenzyme; binds to an inhibits glyxine N-methyltransferase to regulate the availability of methyl groups in the liver (Journal of Biological Chemistry 264 (16): 9638-9642 JUN 5 1989 ). 5-Me-Thf(glu)5; 5-Methyltetrahydropteroylpentaglutamate; 5-Methyltetrahydropteroylpentaglutamic acid None None None 5.92 4.66 7.595 5.34 9.09 7.1 975.4820227_MZ C40H53N11O18_circa Un 1.0 None None None None Provisional assignment. 5-Methyltetrahydropteroylpentaglutamate is a naturally occurring folate coenzyme; binds to an inhibits glyxine N-methyltransferase to regulate the availability of methyl groups in the liver (Journal of Biological Chemistry 264 (16): 9638-9642 JUN 5 1989 ). 5-Me-Thf(glu)5; 5-Methyltetrahydropteroylpentaglutamate; 5-Methyltetrahydropteroylpentaglutamic acid None None None 8.425 9.94 6.32 10.06 10.41 7.685 8.465 4.815 10.715 8.96 9.66 11.395 6.3 9.84 10.16 977.4718967_MZ C56H112NO8P_circa Un 1.0 None None None None Provisional assignment. PC(24:0/24:0) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(24:0/24:0), in particular, consists of two chains of lignoceric acid at the C-1 and C-2 positions. The lignoceric acid moieties are derived from groundnut oil. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC. 1; 2-Dilignoceroyl-rac-glycero-3-phosphocholine; GPCho(24:0/24:0); GPCho(48:0); Lecithin; PC(24:0/24:0); PC(48:0); Phosphatidylcholine(24:0/24:0); Phosphatidylcholine(48:0) None None None 2.66 5.74 0.3 1.62 3.05 3.035 3.52 3.0 4.74 1.87 979.3625569_MZ C56H112NO8P_circa Un 1.0 None None None None Provisional assignment. PC(24:0/24:0) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(24:0/24:0), in particular, consists of two chains of lignoceric acid at the C-1 and C-2 positions. The lignoceric acid moieties are derived from groundnut oil. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC. 1; 2-Dilignoceroyl-rac-glycero-3-phosphocholine; GPCho(24:0/24:0); GPCho(48:0); Lecithin; PC(24:0/24:0); PC(48:0); Phosphatidylcholine(24:0/24:0); Phosphatidylcholine(48:0) None None None 4.48 7.015 5.84 5.19 2.71 992.5097263_MZ C35H58N7O17P3S Un 1.0 None None None None Putative assignment. 5-cis-8-cis-Tetradecadienoyl-CoA or (2S,6R,10R)-Trimethyl-hendecanoyl-CoA 5Z; 8Z-Tetradecadienoyl-CoA; 5Z; 8Z-Tetradecadienoyl-Coenzyme A; cis; cis-5; 8-Tetradecadienoyl-CoA; cis; cis-5; 8-Tetradecadienoyl-Coenzime A; cis; cis-5; 8-Tetradecadienoyl-Coenzyme A; cis; cis-Myristo-5; 8-dienoyl-CoA; cis; cis-Myristo-5; 8-dienoyl-Coenzyme A; cis; cis-Tetradeca-5; 8-dienoyl-CoA; cis; cis-Tetradeca-5; 8-dienoyl-Coenzyme A; S-(5Z; 8Z)-5; 8-Tetradecadienoate; S-(5Z; 8Z)-5; 8-Tetradecadienoate CoA; S-(5Z; 8Z)-5; 8-Tetradecadienoate Coenzyme A; S-(5Z; 8Z)-5; 8-Tetradecadienoic acid; S-(5Z; 8Z)-Tetradecadienoyl-CoA; S-(5Z; 8Z)-Tetradecadienoyl-Coenzyme A; Tetradeca-5Z; 8Z-dienoyl-CoA; Tetradeca-5Z; 8Z-dienoyl-Coenzyme A None None None 5.37 6.395 1.83 3.22 6.095 4.46 7.065 4.9 6.135 7.73 5.99 6.21 6.62