########################################################################################################################################################################################################################## Database Name: RTI_RCMRC_BXD_Fecal_Metabolites_HFD_Aug14_Log2_** GeneNetwork Accession Number: GN716 For more information regarding this data set please visit: http://www.genenetwork.org/webqtl/main.py?FormID=sharinginfo&GN_AccessionId=716 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 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 8.582 7.448 8.091 8.024 6.634 7.3855 7.5755 6.684 8.279 7.4445 8.2535 7.7895 7.0685 8.346 6.845 7.8375 7.461 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 8.74 7.731 8.092 8.203 6.876 7.3375 7.373 6.8175 8.3785 7.705 8.0465 8.0155 7.249 8.339 6.8095 7.8165 7.352 70.0662648_MZ C3H5NO_circa Un 1.0 None None None None Provisional assignment. Acrylamide (ACR) is a chemical used in many industries around the world and more recently was found to form naturally in foods cooked at high temperatures. Acrylamide is a neurotoxicant, reproductive toxicant, and carcinogen in animal species. Only the neurotoxic effects have been observed in humans and only at high levels of exposure in occupational settings. The mechanism underlying neurotoxic effects of ACR may be basic to the other toxic effects seen in animals. This mechanism involves interference with the kinesin-related motor proteins in nerve cells or with fusion proteins in the formation of vesicles at the nerve terminus and eventual cell death. Neurotoxicity and resulting behavioral changes can affect reproductive performance of ACR-exposed laboratory animals with resulting decreased reproductive performance. Further, the kinesin motor proteins are important in sperm motility, which could alter reproduction parameters. Effects on kinesin proteins could also explain some of the genotoxic effects on ACR. These proteins form the spindle fibers in the nucleus that function in the separation of chromosomes during cell division. This could explain the clastogenic effects of the chemical noted in a number of tests for genotoxicity and assays for germ cell damage. Other mechanisms underlying ACR-induced carcinogenesis or nerve toxicity are likely related to an affinity for sulfhydryl groups on proteins. Binding of the sulfhydryl groups could inactive proteins/enzymes involved in DNA repair and other critical cell functions. Direct interaction with DNA may or may not be a major mechanism for cancer induction in animals. The DNA adducts that form do not correlate with tumor sites and ACR is mostly negative in gene mutation assays except at high doses that may not be achievable in the diet. All epidemiologic studies fail to show any increased risk of cancer from either high-level occupational exposure or the low levels found in the diet. In fact, two of the epidemiologic studies show a decrease in cancer of the large bowel. A number of risk assessment studies were performed to estimate increased cancer risk. The results of these studies are highly variable depending on the model. There is universal consensus among international food safety groups in all countries that examined the issue of ACR in the diet that not enough information is available at this time to make informed decisions on which to base any regulatory action. Too little is known about levels of this chemical in different foods and the potential risk from dietary exposure. Avoidance of foods containing ACR would result in worse health issues from an unbalanced diet or pathogens from under cooked foods. There is some consensus that low levels of ACR in the diet are not a concern for neurotoxicity or reproductive toxicity in humans, although further research is need to study the long-term, low-level cumulative effects on the nervous system. Any relationship to cancer risk from dietary exposure is hypothetical at this point and awaits more definitive studies. (PMID: 17492525). 2-Propenamide; 2-Propeneamide; Acrylagel; Acrylic acid amide; Acrylic amide; Aerofloc 3453; Akrylamid; American cyanamid kpam; American Cyanamid P-250; Amid kyseliny akrylove; Amide propenoate; Amide propenoic acid; Aminogen pa; Amresco Acryl-40; Bio-Gel P 2; BioGel P-100; Cyanamer P 250; Cyanamer P 35; Cytame 5; Dow ET 597; Ethylene carboxamide; Ethylenecarboxamide; Flokonit e; Flygtol GB; Gelamide 250; Himoloc SS 200; K-Pam; Magnafloc R 292; Nacolyte 673; Optimum; Polyacrylamide; Polyacrylamide resin; Polyacrylamide solution; Polyhall 27; Polyhall 402 None None None 6.159 4.605 4.8405 6.292 2.968 3.91 4.3765 2.3205 4.7065 3.499 5.2525 5.5005 3.5795 5.5625 5.055 4.821 3.876 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 11.6875 10.715 11.0785 11.041 9.8865 10.5285 10.611 9.9005 11.503 10.5755 11.3355 11.038 10.317 11.4855 10.064 10.9305 10.4285 73.0287612_MZ C2H2O3_circa Un 1.0 None None None None Provisional assignment. Glyoxylic acid or oxoacetic acid is an organic compound that is both an aldehyde and a carboxylic acid. Glyoxylic acid is a liquid with a melting Point of -93 degree centigrade and a boiling Point of 111 degree centigrade. It is an intermediate of the glyoxylate cycle, which enables certain organisms to convert fatty acids into carbohydrates. The conjugate base of gloxylic acid is known as glyoxylate. This compound is an intermediate of the glyoxylate cycle, which enables organisms, such as bacteria, fungi and plants to convert fatty acids into carbohydrates. Glyoxylate is the byproduct of the amidation process in biosynthesis of several amidated peptides. The glyoxylate cycle is a metabolic pathway occurring in plants, and several microorganisms, such as E. coli and yeast. Recent research shows that it is present in vertebrates (including humans) and insects. The glyoxylate cycle allows these organisms to use fats for the synthesis of carbohydrates. [PMID: 16396466]. a-Ketoacetate; a-Ketoacetic acid; alpha-Ketoacetate; alpha-Ketoacetic acid; Formylformate; Formylformic acid; Glyoxalate; Glyoxalic acid; Glyoxylate; Glyoxylic acid; Oxalaldehydate; Oxalaldehydic acid; Oxoacetate; Oxoacetic acid; Oxoethanoate; Oxoethanoic acid None None None 4.202 3.6235 6.764 3.419 4.334 3.7245 3.818 5.008 6.5085 3.189 4.553 5.889 4.191 6.4785 5.244 6.091 1.315 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 5.161 4.7325 4.4375 4.193 4.295 4.4625 2.7985 4.8895 4.527 5.218 4.253 3.421 5.114 4.948 3.618 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 6.383 5.2705 6.25 5.8665 4.69 5.514 5.571 4.853 6.3 5.5875 6.2585 5.6735 4.7295 6.222 4.5995 6.086 4.8805 82.0291780_MZ C5H8O_circa Un 1.0 None None None None Provisional assignment. Methyl propenyl ketone or 3-Methyl-2-butenal 3; 3-Dimethyl-acrylaldehyde; 3; 3-Dimethylacrolein; 3-Methyl-2-butenal; 3-Methylbut-2-enal; 3-Methylcrotonaldehyde; beta; beta-Dimethylacrolein; beta; beta-Dimethylacrylic aldehyde; beta-Methylcrotonaldehyde; Prenal; Senecialdehyde; Senecioaldehyde None None None 4.4665 5.546 5.531 2.692 4.0385 4.1485 5.554 1.905 2.861 7.182 1.384 4.962 3.479 4.078 4.108 4.056 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 4.568 3.685 4.702 3.295 2.888 2.1225 4.508 3.225 2.587 2.993 4.3335 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 14.579 13.64 14.018 14.1475 12.601 13.2195 13.36 12.65 14.32 13.41 14.0005 13.902 12.9675 14.282 12.6565 13.817 13.1975 87.0083791_MZ C3H4O3 Un 1.0 None None None None Pyruvic acid or Malonic semialdehyde 2-Oxopropanoate; 2-Oxopropanoic acid; 2-Oxopropionate; 2-Oxopropionic acid; a-Ketopropionate; a-Ketopropionic acid; Acetylformate; Acetylformic acid; alpha-Ketopropionate; alpha-Ketopropionic acid; BTS; Pyroracemate; Pyroracemic acid; Pyruvate None None None 2.814 2.4555 1.9105 0.9325 1.903 3.2095 5.3685 2.7965 3.061 1.9275 4.6405 2.045 2.177 1.96 3.1015 87.0454396_MZ C4H8O2 Un 1.0 None None None None Butyric acid or Isobutyric acid or Acetoin 1-Butanoate; 1-Butanoic acid; 1-Butyrate; 1-Butyric acid; 1-Propanecarboxylate; 1-Propanecarboxylic acid; Butanate; Butanic acid; Butanoate; Butanoic acid; Buttersaeure; Butyrate; Butyric acid; Ethylacetate; Ethylacetic acid; Honey robber; Kyselina maselna; N-Butanoate; N-Butanoic acid; N-Butyrate; N-Butyric acid; Propanecarboxylate; Propanecarboxylic acid; Propylformate; Propylformic acid None None None 3.035 6.449 7.1955 4.9825 3.572 3.179 7.627 7.934 3.47 4.064 6.955 4.031 7.2375 5.629 6.979 2.214 88.0403068_MZ C3H7NO2 Un 1.0 None None None None Beta-Alanine or L-Alanine or Sarcosine or D-Alanine (2S)-2-Aminopropanoate; (2S)-2-Aminopropanoic acid; (S)-(+)-Alanine; (S)-2-amino-Propanoate; (S)-2-amino-Propanoic acid; (S)-2-Aminopropanoate; (S)-2-Aminopropanoic acid; (S)-Alanine; 2-Aminopropanoate; 2-Aminopropanoic acid; 2-Aminopropionate; 2-Aminopropionic acid; 2-Ammoniopropanoate; 2-Ammoniopropanoic acid; a-Alanine; a-Aminopropionate; a-Aminopropionic acid; Ala; Alanine; alpha-Alanine; alpha-Aminopropanoate; alpha-Aminopropanoic acid; alpha-Aminopropionate; alpha-Aminopropionic acid; L-(+)-Alanine; L-2-Aminopropanoate; L-2-Aminopropanoic acid; L-2-Aminopropionate; L-2-Aminopropionic acid; L-a-Alanine; L-a-Aminopropionate; L-a-Aminopropionic acid; L-alpha-Alanine; L-alpha-Aminopropionate; L-alpha-Aminopropionic acid None None None 4.068 2.824 3.495 1.822 3.641 4.276 3.1125 2.494 1.331 1.478 5.0475 1.085 2.5495 2.706 2.735 2.5975 3.0945 89.0237241_MZ C3H6O3 Un 1.0 None None None None L-Lactic acid or Hydroxypropionic acid or Glyceraldehyde or D-Lactic acid or Dihydroxyacetone (+)-Lactate; (+)-Lactic acid; (alpha)-Lactate; (alpha)-Lactic acid; (S)-(+)-2-Hydroxypropanoate; (S)-(+)-2-Hydroxypropanoic acid; (S)-2-hydroxy-Propanoate; (S)-2-hydroxy-Propanoic acid; (S)-2-Hydroxypropanoate; (S)-2-Hydroxypropanoic acid; (S)-2-Hydroxypropionate; (S)-2-Hydroxypropionic acid; (S)-Lactate; (S)-Lactic acid; 1-Hydroxyethane 1-carboxylate; 1-Hydroxyethane 1-carboxylic acid; 1-Hydroxyethanecarboxylate; 1-Hydroxyethanecarboxylic acid; 2-Hydroxypropanoate; 2-Hydroxypropanoic acid; 2-Hydroxypropionate; a-Hydroxypropanoate; a-Hydroxypropanoic acid; a-Hydroxypropionate; a-Hydroxypropionic acid; alpha-Hydroxypropanoate; alpha-Hydroxypropanoic acid; alpha-Hydroxypropionate; alpha-Hydroxypropionic acid; L-(+)- Lactic acid; L-2-Hydroxypropanoate; L-2-Hydroxypropanoic acid; Lactate; Lactic acid; Milk acid None None None 4.1675 5.133 5.1715 5.2785 4.4295 4.634 6.5 5.1075 6.1715 3.918 6.328 4.7195 5.4435 6.0565 7.8585 4.821 5.3515 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 5.6045 4.1705 4.947 5.2285 3.059 4.4145 4.7985 2.9545 5.227 4.702 5.282 4.468 3.9515 5.31 4.84 5.132 4.986 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 8.4825 7.681 8.134 8.3225 6.724 7.4835 7.6 6.577 8.5035 7.6895 8.221 7.9785 6.7585 8.4995 6.738 7.87 7.094 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 8.0135 7.0825 7.412 7.6065 6.1905 6.976 6.8155 6.375 7.9035 6.9615 7.6035 7.1635 6.3705 7.908 6.326 7.234 6.657 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 7.8265 6.863 7.267 7.4315 6.411 6.0575 6.7325 5.775 7.668 6.8645 7.489 6.87 6.0195 7.6725 6.0705 6.9675 6.824 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 12.4405 12.7785 11.808 12.298 11.9615 11.515 10.8725 11.503 12.7075 11.5445 12.2245 11.9545 11.5925 11.773 12.377 11.922 11.45 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 2.873 3.919 3.166 3.277 2.813 2.1905 2.706 1.7965 3.826 2.958 3.249 98.9621949_MZ C6H12O_circa Un 1.0 None None None None Provisional assignment. 3-Hexanone or 4-Methylpentanal or Methyl isobutyl ketone or 2-Oxohexane or Ethyl isopropyl ketone or Hexanal 4-Methyl valeraldehyde; 4-Methyl-Valeraldehyde; 4-Methylpentanal; 4-Methylvaleraldehyde; Isocaproaldehyde: 4-methyl-Pentanal; Isohexana None None None 9.243 9.5295 8.741 9.038 9.0275 8.05 7.7085 8.262 9.516 8.4745 9.0255 8.6705 8.546 8.356 9.5435 8.8 7.924 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 4.5095 3.642 3.164 3.3825 3.954 2.7775 3.0445 2.54 3.7345 3.391 4.4945 3.7765 3.2945 3.1705 4.728 3.8785 2.684 100.0771627_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 13.3525 13.649 12.5435 13.3255 12.7485 12.397 11.581 12.216 13.449 12.2985 12.9435 12.898 12.304 12.782 13.035 12.7565 12.3675 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 4.134 5.4795 4.1725 3.856 5.0065 4.3415 4.104 4.343 5.025 4.9645 5.252 3.4165 4.3025 4.164 5.1945 4.9625 4.2395 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 4.9905 6.935 5.829 5.9925 5.883 6.046 5.7795 6.1425 6.451 3.8655 7.0795 6.0465 4.526 6.2105 7.1625 5.6575 5.8305 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 6.2325 6.0645 5.952 6.6385 5.583 6.33 5.2695 5.911 5.932 4.6905 6.132 5.4 4.8615 7.0375 6.5085 5.383 6.4285 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 5.1365 4.372 4.3035 4.807 4.0015 4.032 4.1695 4.2845 4.016 3.727 4.3525 4.1465 3.866 5.1825 5.062 3.1125 5.061 100.9335444_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 5.8055 4.2505 5.2635 6.66 4.606 5.0135 5.11 5.1165 5.114 4.8555 5.359 5.7055 4.0625 6.7055 6.23 5.02 6.166 100.9603539_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 4.755 5.2685 4.8215 4.195 4.1165 3.3785 3.2445 3.681 4.55 4.056 4.5295 3.76 4.708 3.7895 5.147 4.3625 3.9225 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 10.025 10.3755 9.162 9.9255 9.303 8.8175 8.221 8.788 10.1605 8.842 9.6715 9.508 8.9785 9.3355 9.784 9.195 8.8495 101.0241570_MZ C4H6O3 Un 1.0 None None None None 2-Ketobutyric acid or Acetoacetic acid or 2-Methyl-3-oxopropanoic acid or Succinic acid semialdehyde or (S)-Methylmalonic acid semialdehyde or 4-Hydroxycrotonic acid 3-Ketobutyrate; 3-Ketobutyric acid; 3-Oxo-butanoate; 3-Oxo-butanoic acid; 3-Oxobutyrate; 3-Oxobutyric acid; Acetoacetate; Diacetate; Diacetic acid None None None 5.4145 5.371 2.0085 2.172 6.604 4.5415 4.7815 3.603 1.608 7.9005 3.842 5.066 5.246 6.135 4.3865 101.0605010_MZ C4H6O3_circa Un 1.0 None None None None Provisional assignment. 2-Ketobutyric acid or Acetoacetic acid or 2-Methyl-3-oxopropanoic acid or Succinic acid semialdehyde or (S)-Methylmalonic acid semialdehyde or 4-Hydroxycrotonic acid 3-Ketobutyrate; 3-Ketobutyric acid; 3-Oxo-butanoate; 3-Oxo-butanoic acid; 3-Oxobutyrate; 3-Oxobutyric acid; Acetoacetate; Diacetate; Diacetic acid None None None 4.52 5.14 6.1425 6.5725 3.58 5.291 5.4935 3.7385 6.7165 2.515 5.641 6.533 4.3965 4.704 5.2395 4.4165 3.5025 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 8.552 7.4035 8.1115 7.9615 6.702 7.4885 7.495 6.6335 8.2285 7.286 8.2235 7.825 7.0175 8.2095 6.717 7.7795 7.3235 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 2.7505 2.496 3.451 1.9585 2.082 2.8015 4.1085 1.9805 2.9475 2.324 4.3495 2.317 2.235 3.3275 2.97 2.9815 3.2715 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 11.123 9.999 10.581 10.43 9.18 9.9495 10.037 9.1475 10.7375 9.8785 10.77 10.3865 9.581 10.8125 9.1955 10.3045 9.945 104.9646790_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 11.0895 11.5695 10.5625 10.8685 10.8805 10.415 9.8415 10.365 11.491 10.6485 11.1035 10.556 10.44 10.496 11.331 10.7935 10.409 107.0469863_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 7.409 7.4125 7.1125 7.0635 6.1025 5.966 4.652 6.8355 7.6995 5.994 5.6675 6.6135 6.7395 7.551 7.512 5.5815 5.18 107.0481479_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 8.8105 8.477 8.288 8.6535 7.554 7.823 7.6475 7.319 8.8175 7.867 8.6495 8.2485 7.5525 8.5825 7.732 8.3745 7.6765 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 5.099 4.8715 2.098 4.617 4.9455 5.769 4.3795 4.878 5.594 5.7205 5.974 4.328 4.9795 6.6545 4.6875 4.733 6.544 110.0348606_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 7.2245 7.029 5.959 5.0155 5.994 6.5035 4.918 5.488 4.3775 4.642 6.567 6.686 6.019 5.7465 5.4125 4.5765 6.2705 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 7.9885 6.933 5.6995 5.541 6.804 7.363 7.4595 6.4735 5.2925 6.212 8.7225 4.9705 6.804 7.0515 7.492 6.0695 7.6995 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 9.7385 7.121 9.597 9.9035 7.68 2.358 4.369 7.5 9.958 6.1275 7.6315 6.908 6.424 7.7015 3.852 6.1195 8.0415 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 6.29 6.243 7.091 7.2705 6.792 6.642 6.8445 6.584 7.435 6.603 6.9335 6.545 4.8965 6.5215 4.0225 7.708 7.574 113.0359563_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 11.067 10.3185 8.414 9.555 9.8225 10.679 9.2915 9.1425 9.04 8.5265 10.8235 7.7785 10.1175 10.516 9.757 9.211 10.144 113.0359805_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 4.813 9.175 9.118 9.3895 5.6135 5.988 6.4615 8.0615 9.3865 8.6295 6.665 8.1525 4.837 6.111 4.42 9.522 7.7865 113.9653869_MZ C5H9NO2_circa Un 1.0 None None None None Provisional assignment. L-Proline or D-Proline or Acetamidopropanal (-)-(S)-Proline; (-)-2-Pyrrolidinecarboxylate; (-)-2-Pyrrolidinecarboxylic acid; (-)-Proline; (S)-(-)-Proline; (S)-(-)-Pyrrolidine-2-carboxylate; (S)-(-)-Pyrrolidine-2-carboxylic acid; (S)-2-Carboxypyrrolidine; (S)-2-Pyrralidinecarboxylate; (S)-2-Pyrralidinecarboxylic acid; (S)-2-Pyrrolidinecarboxylate; (S)-2-Pyrrolidinecarboxylic acid; (S)-Proline; 2-Pyrrolidinecarboxylate; 2-Pyrrolidinecarboxylic acid; Proline None None None 5.523 5.53 4.8915 5.1795 5.0095 4.5465 4.4065 4.8005 5.6745 4.9675 5.501 3.744 4.6895 4.4205 5.5845 4.82 4.321 115.0399045_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 7.732 7.5185 10.244 7.959 8.0765 7.3535 5.7485 8.2195 10.9195 7.3355 6.8725 10.126 7.787 10.416 7.7415 9.91 3.9955 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 7.0055 4.9325 5.016 3.261 6.044 6.3405 6.682 4.918 3.161 5.12 9.293 5.902 5.731 5.901 6.232 3.361 6.168 115.0401433_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 4.399 3.9705 4.1435 5.152 4.263 3.3105 4.441 3.401 4.346 6.083 4.1595 4.4925 4.5645 4.132 3.0825 4.266 4.553 115.0768844_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 4.049 1.405 1.918 4.116 3.186 116.0714711_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 6.8345 5.6595 6.318 5.6395 4.669 5.5125 6.413 5.2915 6.4595 5.959 7.1305 5.789 5.062 6.635 5.4615 5.7265 6.0765 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 5.0865 6.7885 6.198 2.679 2.7915 4.021 7.8335 2.6005 5.427 3.7325 3.0105 1.851 3.7325 5.302 116.0720206_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 4.9355 9.416 7.279 4.92 2.715 3.426 1.234 6.9615 7.737 3.284 6.9405 4.173 4.629 4.674 5.944 116.9284432_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 5.182 3.8535 4.743 5.8575 4.5535 4.6545 5.089 4.883 4.5635 4.2305 5.7445 5.1635 3.6975 5.658 5.8355 4.9105 5.4795 116.9284497_MZ C4H6O4_circa Un 1.0 None None None None Provisional assignment. Methylmalonic acid or Succinic acid or Erythrono-1,4-lactone or Threonolactone 1; 1-Ethanedicarboxylate; 1; 1-Ethanedicarboxylic acid; 2-Methylmalonate; 2-Methylmalonic acid; Isosuccinate; Isosuccinic acid; Methyl-Malonate; Methyl-Malonic acid; Methyl-Propanedioate; Methyl-Propanedioic acid; Methylmalonate; Methylmalonic acid; Methylpropanedioate; Methylpropanedioic acid None None None 5.7725 5.664 5.627 6.0695 5.03 5.9435 5.2995 5.477 5.645 4.743 6.0825 5.1515 4.6745 6.398 6.2435 5.0575 6.107 116.9285322_MZ C4H6O4_circa Un 1.0 None None None None Provisional assignment. Methylmalonic acid or Succinic acid or Erythrono-1,4-lactone or Threonolactone 1; 1-Ethanedicarboxylate; 1; 1-Ethanedicarboxylic acid; 2-Methylmalonate; 2-Methylmalonic acid; Isosuccinate; Isosuccinic acid; Methyl-Malonate; Methyl-Malonic acid; Methyl-Propanedioate; Methyl-Propanedioic acid; Methylmalonate; Methylmalonic acid; Methylpropanedioate; Methylpropanedioic acid None None None 5.535 5.3045 5.094 5.175 4.587 4.4895 4.885 4.725 5.069 4.1185 5.6185 4.7845 4.623 5.4825 5.5005 4.41 5.4235 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 7.482 7.32 10.005 6.724 7.7675 7.0555 7.2115 8.129 9.708 6.226 8.2115 8.97 7.4045 9.714 8.572 9.3235 5.053 117.0554214_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 3.242 3.416 3.9165 4.264 3.7085 3.158 3.9335 4.249 3.424 6.5865 4.6545 5.433 5.414 8.1075 3.101 1.522 118.0683686_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 6.1405 4.6185 5.934 5.5225 3.7305 4.9785 5.3975 4.4925 6.5015 5.546 5.5895 5.5185 5.018 6.025 4.584 5.9135 4.508 118.0878470_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 12.795 12.0445 12.1955 12.273 11.1675 11.678 11.7355 11.0635 12.653 11.68 12.4755 12.242 11.486 12.5905 11.4775 12.069 11.5875 119.0499454_MZ C8H8O Un 1.0 None None None None 4-Hydroxystyrene or Phenylacetaldehyde #N/A None None None 3.69 2.543 2.4165 3.444 2.4155 1.555 3.198 2.8485 1.9855 2.3315 1.477 5.5885 3.313 119.0871618_MZ C8H8O_circa Un 1.0 None None None None Provisional assignment. 4-Hydroxystyrene or Phenylacetaldehyde #N/A None None None 3.458 4.591 3.17 1.322 4.7485 1.842 1.507 3.9135 1.1965 1.557 120.0754413_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 3.9885 4.3405 3.7445 3.83 4.851 2.2045 4.039 3.7605 4.0945 2.6465 3.3095 3.1905 2.833 3.185 4.5255 3.3045 3.563 120.0820403_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 16.233 15.4145 15.613 15.988 14.2455 15.054 15.031 14.3845 16.0465 14.981 15.8495 15.521 14.442 16.1295 14.5 15.4975 14.817 120.1496301_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 6.12 5.7595 4.8825 4.279 3.8495 5.853 3.6495 5.349 5.1415 5.511 5.428 5.344 6.4425 2.175 5.0855 4.5755 121.0094974_MZ C3H6O3S Un 1.0 None None None None Putative assignment. 3-Mercaptolactic acid is a thiol that has been confirmed to be found in urine (PMID 8852041). 3-Mercaptolactate; b-Mercaptolactate; b-Mercaptolactic acid; beta-Mercaptolactate; beta-Mercaptolactic acid None None None 9.851 10.2055 9.212 9.985 9.2905 8.877 8.098 8.862 10.0485 8.8505 9.577 9.4065 8.926 9.2695 9.795 9.2895 8.834 121.0293980_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 5.576 3.794 4.3685 2.538 3.971 3.3405 5.083 1.089 1.584 4.1075 6.6685 3.912 4.1715 4.357 4.375 2.5545 4.827 121.0391832_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 6.882 9.3665 7.8175 8.779 6.6505 5.5165 8.3205 8.038 6.9145 7.5695 9.0465 6.225 7.9505 4.9635 8.4015 8.5465 7.127 121.0645256_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 7.0105 6.6995 6.4385 6.6185 6.5005 6.0855 5.2035 5.9855 6.656 6.491 6.74 5.8375 6.1405 5.5795 6.814 6.417 5.901 121.0653970_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 6.1025 5.8615 6.393 5.063 6.0045 4.6355 4.896 6.093 5.004 6.0805 5.3405 5.9195 6.24 4.6845 6.9195 6.952 4.81 121.0654849_MZ C6H6N2O Un 1.0 None None None None Putative assignment. Niacinamide 3-Carbamoylpyridine; 3-Pyridinecarboxamide; 3-Pyridinecarboxylic acid amide; Acid amide; Amid kyseliny nikotinove; Amide PP; Aminicotin; Amixicotyn; Amnicotin; Austrovit PP; b-Pyridinecarboxamide; Benicot; beta-Pyridinecarboxamide; Delonin Amide; Dipegyl; Dipigyl; Endobion; Factor pp; Hansamid; Inovitan PP; m-(Aminocarbonyl)pyridine; Mediatric; NAM; Nandervit-N; Niacevit; Niacinamide; Niamide; Niavit PP; Nicamide; Nicamina; Nicamindon; Nicasir; Nicobion; Nicofort; Nicogen None None None 6.9825 6.682 7.092 7.1095 5.832 5.961 6.539 6.604 6.7835 10.0945 7.522 6.634 6.4465 8.617 10.107 7.675 5.825 121.0657047_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 6.988 5.638 5.851 3.803 5.751 2.963 4.9785 5.906 4.817 3.2415 6.0655 5.71 5.4865 1.5 8.7995 6.145 122.0247102_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 4.0735 3.239 3.585 3.747 4.0525 3.8635 4.7485 2.827 2.376 2.8305 5.5255 3.274 3.3615 3.7745 4.74 2.557 4.2125 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 7.524 7.405 8.3555 8.429 5.013 2.72 5.8395 8.264 9.5755 8.0205 6.343 8.817 6.2455 4.9445 7.8015 7.613 2.837 122.0606981_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 7.258 7.7875 7.205 7.1735 7.2395 6.796 6.4215 5.919 7.739 7.4245 7.3975 6.9175 6.3225 7.0485 7.22 7.2605 6.9965 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 6.88 6.7865 5.973 6.776 6.7835 6.0315 5.3815 5.5335 7.212 6.366 6.418 5.909 5.967 6.3245 6.961 6.251 5.9695 122.0906511_MZ C6H5NO2_circa Un 1.0 None None None None Provisional assignment. Nicotinic acid or Picolinic acid 3-Carboxylpyridine; 3-Carboxypyridine; 3-Pyridinecarboxylate; 3-Pyridinecarboxylic acid; 3-Pyridylcarboxylate; 3-Pyridylcarboxylic acid; Akotin; Apelagrin; Daskil; Efacin; Enduracin; Linic; Niac; Niacin; Niacine; Niacor; Nicacid; Nicamin; Nicangin; Nico-Span; Nicobid; Nicocap; Nicodelmine; Nicolar; Niconacid; Nicosan 3; Nicotinate; Nicotinic acid; Nicotinipca; Nicyl; Nyclin; Pellagrin; Pelonin; Slo-niacin; Wampocap None None None 8.7995 9.1725 8.132 8.9395 7.5445 7.6555 6.964 7.8665 9.0925 8.001 7.986 8.4375 7.5825 8.17 8.507 7.9845 7.6445 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 8.4635 8.8675 7.8125 8.5285 7.476 7.499 6.811 7.413 8.6775 7.4975 8.1425 8.075 7.578 7.9155 8.15 7.9335 7.401 123.0976049_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 5.922 5.346 0.174 7.208 4.765 1.532 4.021 4.44 2.936 4.209 2.958 0.8905 124.0409634_MZ C2H7NO3S Un 1.0 None None None None Putative assignment. Taurine is a sulfur amino acid like methionine, cystine, cysteine and homocysteine. It is a lesser-known amino acid because it is not incorporated into the structural building blocks of protein. Yet taurine is an essential amino acid in pre-term and newborn infants of humans and many other species. Adults can synthesize their own taurine, yet are probably dependent in part on dietary taurine. Taurine is abundant in the brain, heart, breast, gallbladder and kidney and has important roles in health and disease in these organs. Taurine has many diverse biological functions serving as a neurotransmitter in the brain, a stabilizer of cell membranes and a facilitator in the transport of ions such as sodium, potassium, calcium and magnesium. Taurine is highly concentrated in animal and fish protein, which are good sources of dietary taurine. It can be synthesized by the body from cysteine when vitamin B6 is present. Deficiency of taurine occurs in premature infants and neonates fed formula milk, and in various disease states. Inborn errors of taurine metabolism have been described. OMIM 168605, an unusual neuropsychiatric disorder inherited in an autosomal dominant fashion through 3 generations of a family. Symptoms began late in the fifth decade in 6 affected persons and death occurred after 4 to 6 years. The earliest and most prominent symptom was mental depression not responsive to antidepressant drugs or electroconvulsive therapy. Sleep disturbances, exhaustion and marked weight loss were features. Parkinsonism developed later, and respiratory failure occurred terminally. OMIM 145350 describes congestive cardiomyopathy and markedly elevated urinary taurine levels (about 5 times normal). Other family members had late or holosystolic mitral valve prolapse and elevated urinary taurine values (about 2.5 times normal). In 2 with mitral valve prolapse, congestive cardiomyopathy eventually developed while the amounts of urinary taurine doubled. Taurine, after GABA, is the second most important inhibitory neurotransmitter in the brain. Its inhibitory effect is one source of taurine's anticonvulsant and antianxiety properties. It also lowers glutamic acid in the brain, and preliminary clinical trials suggest taurine may be useful in some forms of epilepsy. Taurine in the brain is usually associated with zinc or manganese. The amino acids alanine and glutamic acid, as well as pantothenic acid, inhibit taurine metabolism while vitamins A and B6, zinc and manganese help build taurine. Cysteine and B6 are the nutrients most directly involved in taurine synthesis. Taurine levels have been found to decrease significantly in many depressed patients. One reason that the findings are not entirely clear is because taurine is often elevated in the blood of epileptics who need it. It is often difficult to distinguish compensatory changes in human biochemistry from true metabolic or deficiency disease. Low levels of taurine are found in retinitis pigmentosa. Taurine deficiency in experimental animals produces degeneration of light-sensitive cells. Therapeutic applications of taurine to eye disease are likely to be forthcoming. Taurine has many important metabolic roles. Supplements can stimulate prolactin and insulin release. The parathyroid gland makes a peptide hormone called glutataurine (glutamic acid-taurine), which further demonstrates taurine's role in endocrinology. Taurine increases bilirubin and cholesterol excretion in bile, critical to normal gallbladder function. It seems to inhibit the effect of morphine and potentiates the effects of opiate antagonists. Low plasma taurine levels have been found in a variety of conditions, i.e., depression, hypertension, hypothyroidism, gout, institutionalized patients, infertility, obesity, kidney failure and others. (http://www.dcnutrition.com/AminoAcids/). 1-Aminoethane-2-sulfonate; 1-Aminoethane-2-sulfonic acid; 2-Aminoethanesulfonate; 2-Aminoethanesulfonic acid; 2-Aminoethylsulfonate; 2-Aminoethylsulfonic acid; 2-Sulfoethylamine; Aminoethylsulfonate; Aminoethylsulfonic acid; b-Aminoethylsulfonate; b-Aminoethylsulfonic acid; beta-Aminoethylsulfonate; beta-Aminoethylsulfonic acid; Taurine None None None 11.8955 11.2905 11.313 11.5435 11.631 11.2955 11.0725 10.514 11.372 10.2685 12.369 11.133 11.2355 11.9325 11.088 10.9755 11.3495 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 8.8005 9.3065 8.1485 8.841 8.371 7.876 7.0235 7.962 8.921 8.138 8.3105 8.294 7.927 8.1935 8.4745 8.039 8.0995 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 7.2 4.187 4.648 1.454 4.8365 6.49 6.395 4.82 3.788 4.8275 8.1525 6.201 6.1335 5.3795 6.509 3.956 6.2975 125.0961720_MZ C2H6O4S_circa Un 1.0 None None None None Provisional assignment. Isethionic acid C2H6O4S is a short chain alkane sulfonate containing hydroxy group, is a water soluble liquid used in the manufacture of mild, biodegradable and high foaming anionic surfactants which provides gentle cleansing and soft skin feel. A colorless, syrupy, strongly acidic liquid that can form detergents with oleic acid. (2-Hydroxyethyl)sulfonate; (2-Hydroxyethyl)sulfonic acid; 2-Hydroxyethane-1-sulfonate; 2-Hydroxyethane-1-sulfonic acid; 2-Hydroxyethanesulfonate; 2-Hydroxyethanesulfonic acid; 2-Hydroxyethanesulphonate; 2-Hydroxyethanesulphonic acid; Ethanolsulfonate; Ethanolsulfonic acid; Hydroxyethylsulfonate; Hydroxyethylsulfonic acid; Isethionate; Isethionic acid; Isethionic acid sodium salt; Kyselina isethionova; Potassium 2-hydroxyethanesulfonate; Potassium isethionate; Sodium 2-hydroxyethanesulfonate; Sodium 2-hydroxyethyl sulfonate; Sodium beta-hydroxyethanesulfonate; Sodium isethionate None None None 6.2095 5.7355 5.1325 5.3015 4.866 4.1705 4.587 4.2945 2.94 5.2075 5.816 4.6165 4.534 4.0425 6.064 5.636 4.8 125.9880445_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 11.3945 11.5855 10.473 11.268 10.644 10.325 9.5265 10.167 11.4975 10.1575 10.882 10.8475 10.2725 10.681 11.0 10.6625 10.2055 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 7.494 6.032 5.615 5.679 7.0425 7.014 8.3625 3.293 6.116 9.8355 4.815 5.6445 4.5065 7.697 4.531 4.696 126.0457495_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 3.888 2.4605 5.0815 3.9935 1.8825 2.695 4.3805 2.5815 3.352 2.348 2.5375 4.6595 3.02 3.7255 1.165 3.9045 2.386 126.0923116_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 3.372 6.122 4.165 5.135 2.101 3.5005 3.7875 2.043 4.731 4.504 4.2485 0.0295 5.055 6.5875 0.198 3.432 127.0395575_MZ C5H8N2O2 Un 1.0 None None None None Dihydrothymine is an intermediate breakdown product of thymine. Dihydropyrimidine dehydrogenase catalyzes the reduction of thymine to 5, 6-dihydrothymine then dihydropyrimidinase hydrolyzes 5, 6-dihydrothymine to N-carbamyl-b-alanine. Finally, beta-ureidopropionase catalyzes the conversion of N-carbamyl-b-alanine to beta-alanine. Patients with dihydropyrimidinase deficiency exhibit highly increased concentrations of 5, 6-dihydrouracil and 5, 6-dihydrothymine and moderately increased concentrations of uracil and thymine can be detected in urine. 5; 6-Dihydro-5-methyluracil; 5; 6-Dihydrothymine; 5-Methyl-5; 6-dihydrouracil; 5-Methyl-Hydrouracil; 5-Methyldihydropyrimidine-2; 4(1H; 3H)-dione; Dihydro-5-methyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrothymine None None None 8.7685 8.4635 8.156 6.506 8.3525 8.305 8.155 6.245 6.0055 5.8435 9.7515 7.1685 7.786 6.2855 6.733 6.6695 5.92 127.0507203_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 8.0495 8.657 10.343 10.492 6.699 7.1665 8.9185 8.891 10.3935 8.9535 8.8485 9.046 8.071 9.2235 7.619 9.779 9.3535 127.0509001_MZ C5H8N2O2 Un 1.0 None None None None Dihydrothymine is an intermediate breakdown product of thymine. Dihydropyrimidine dehydrogenase catalyzes the reduction of thymine to 5, 6-dihydrothymine then dihydropyrimidinase hydrolyzes 5, 6-dihydrothymine to N-carbamyl-b-alanine. Finally, beta-ureidopropionase catalyzes the conversion of N-carbamyl-b-alanine to beta-alanine. Patients with dihydropyrimidinase deficiency exhibit highly increased concentrations of 5, 6-dihydrouracil and 5, 6-dihydrothymine and moderately increased concentrations of uracil and thymine can be detected in urine. 5; 6-Dihydro-5-methyluracil; 5; 6-Dihydrothymine; 5-Methyl-5; 6-dihydrouracil; 5-Methyl-Hydrouracil; 5-Methyldihydropyrimidine-2; 4(1H; 3H)-dione; Dihydro-5-methyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrothymine None None None 3.914 2.411 4.276 2.553 2.32 2.2755 4.879 4.878 1.993 127.0510967_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 11.3125 9.57 8.2055 7.75 9.446 10.581 8.855 8.6845 8.0195 8.226 10.7615 9.114 10.103 9.799 9.1295 8.4365 9.7005 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 13.1015 13.4275 12.4235 12.929 12.6535 12.1595 11.5325 12.1035 13.3355 12.2395 12.8775 12.567 12.211 12.46 13.043 12.593 12.129 128.0354701_MZ C6H11NO2 Un 1.0 None None None None Putative assignment. Pipecolic acid or L-Pipecolic acid or N4-Acetylaminobutanal or D-Pipecolic acid ()-Piperidine-2-carboxylic acid; (+/-)-2-Piperidinecarboxylate; (+/-)-2-Piperidinecarboxylic acid; (+/-)-Pipecolate; (+/-)-Pipecolic acid; (+/-)-Pipecolinate; (+/-)-Pipecolinic acid; (.+/-.)-2-Piperidinecarboxylic acid; (RS)-2-Piperidinecarboxylate; (RS)-2-Piperidinecarboxylic acid; .alpha.-Pipecolinic acid; 2-Carboxypiperidine; 2-Pipecolinic acid; 2-Piperidinecarboxylate; 2-Piperidinecarboxylic acid; 2-Piperidinylcarboxylic acid; a-Pipecolinate; a-Pipecolinic acid; Acide pipecolique; Acide piperidine-carboxylique-2; alpha-Pipecolinate; alpha-Pipecolinic acid; Dihydrobaikiane; DL-2-Piperidinecarboxylate; DL-2-Piperidinecarboxylic acid; DL-Homoproline; DL-Pipecolate; DL-Pipecolic acid; DL-Pipecolinate; DL-Pipecolinic acid; Hexahydro-2-picolinate; Hexahydro-2-picolinic acid; Hexahydropicolinate; Hexahydropicolinic acid; Homoproline None None None 5.625 4.985 6.4445 4.957 5.301 6.122 7.367 4.735 5.5115 4.281 7.538 6.4635 5.813 5.4815 5.7345 5.2235 6.435 128.1085729_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 6.973 7.3085 6.7965 7.569 6.5265 6.4385 5.4795 6.1435 7.6725 6.5825 6.856 6.2175 6.539 6.865 7.1755 6.8665 6.6245 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 2.748 3.41 2.5035 1.854 0.333 1.759 0.902 1.203 2.869 0.292 1.217 129.0557897_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 9.2315 7.337 7.3395 5.959 8.093 8.397 8.837 6.9635 5.9335 7.074 11.2365 6.664 7.678 7.9445 8.1535 5.561 8.2195 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 9.3365 7.825 7.5765 6.6075 8.47 8.849 9.4015 7.263 6.1775 7.151 11.745 6.7795 7.7125 8.3515 8.785 5.957 8.558 129.1028617_MZ C7H14O2 Un 1.0 None None None None Heptanoic acid, also called enanthic acid, is an organic compound composed of a seven-carbon chain terminating in a carboxylic acid. It is an oily liquid with an unpleasant, rancid odor. It contributes to the odor of some rancid oils. It is slightly soluble in water, but well soluble in ethanol and ether. 1-Hexanecarboxylate; 1-Hexanecarboxylic acid; Enanthate; Enanthic acid; Enanthylate; Enanthylic acid; Heptanoate; Heptanoic acid; Heptoate; Heptoic acid; Heptylate; Heptylic acid; N-Heptanoate; N-Heptanoic acid; N-Heptoate; N-Heptoic acid; N-Heptylate; N-Heptylic acid; Oenanthate; Oenanthic acid; Oenanthylate; Oenanthylic acid None None None 3.515 2.81 1.642 5.527 2.39 130.0517642_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 7.2665 5.9285 7.5715 8.0005 7.3535 7.3415 6.675 5.648 6.6245 5.8925 7.857 7.3415 7.301 7.8275 7.619 6.0315 7.1325 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 7.781 6.259 7.533 7.5345 7.041 7.569 7.414 6.2985 7.604 7.04 8.06 7.7085 7.203 8.314 6.4865 7.8055 7.308 130.0654598_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 4.866 5.18 4.368 5.868 2.437 2.811 4.0595 4.763 3.684 4.3635 5.851 5.767 6.0725 4.55 6.144 4.503 3.12 130.0866778_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 8.901 7.26 7.8275 7.3435 8.308 7.853 7.9425 7.1935 8.3605 6.447 8.345 8.058 7.6765 8.126 7.5555 6.995 8.442 130.0874280_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 9.2755 8.1225 9.011 8.2045 7.3995 8.2 9.8125 7.8585 8.5575 8.162 10.131 8.169 7.526 9.0195 8.693 8.562 8.5345 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 5.66 2.101 4.579 5.73 2.009 2.789 3.091 3.4035 4.0225 2.575 2.747 5.023 2.2135 5.314 3.9755 3.598 3.861 130.9446694_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 4.961 4.427 4.162 4.9925 2.927 4.0135 4.2745 4.1505 4.3115 3.899 3.845 4.0855 3.4705 5.2715 3.9875 3.0405 4.803 130.9449161_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 5.659 5.3345 5.008 5.7845 4.667 5.521 4.251 5.061 5.159 3.8725 4.885 2.895 3.7805 6.484 3.7855 4.54 5.739 131.0506362_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 11.4635 10.744 10.848 11.06 9.9305 10.413 10.342 9.8515 11.2355 10.3315 11.204 10.784 9.9185 11.3595 9.9465 10.7815 10.4235 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 3.0855 6.065 6.3455 5.49 3.097 7.8385 5.2295 6.672 6.585 5.6665 10.0385 7.2355 8.806 8.245 12.0175 6.823 3.513 132.0828865_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 8.373 7.5555 8.304 8.298 6.134 7.442 7.545 6.907 8.947 7.942 7.554 7.468 6.9465 8.5235 6.7985 8.1385 6.981 132.1033143_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 4.344 2.591 5.053 3.549 4.4185 2.304 3.721 5.2675 5.185 4.249 2.9405 4.207 3.2065 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 15.101 14.14 14.5595 14.677 13.1165 13.7505 13.93 13.1955 14.8445 13.97 14.5465 14.4265 13.4985 14.827 13.1975 14.3915 13.7495 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 8.4305 7.634 8.993 6.25 8.1025 8.75 10.705 8.099 8.4725 5.241 9.886 7.219 8.428 8.9765 9.623 8.0255 8.0805 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 0.12 1.211 2.4795 1.57 133.0333676_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 14.2665 13.211 13.8735 13.713 12.322 13.0395 13.099 12.241 13.888 13.015 13.8395 13.5675 12.6385 14.0085 12.364 13.47 13.0085 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 4.709 3.0545 4.4375 5.257 4.65 3.872 3.2805 3.6675 5.4525 4.335 4.588 4.1845 4.006 4.3415 4.7375 4.2365 4.1425 133.1027418_MZ C5H10O4_circa Un 1.0 None None None None Provisional assignment. 2,3-Dihydroxyvaleric acid or 1-Deoxy-D-xylulose or Deoxyribose or (R)-2,3-Dihydroxy-isovalerate or (R)-glycerol 1-acetate 2'-Deoxy-D-ribose None None None 5.2425 6.2915 5.5715 5.149 5.779 4.748 4.9445 4.9835 5.5055 6.0125 5.112 5.805 5.2055 4.319 5.8605 5.8635 5.704 133.1027506_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 4.014 3.892 3.427 5.597 3.274 3.189 3.604 3.1785 3.867 3.4465 3.6445 5.803 4.772 3.776 3.345 4.303 2.685 134.0473815_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 4.934 4.128 2.3815 3.7645 0.259 3.356 5.1195 2.8645 2.563 4.392 6.017 3.536 3.365 3.482 134.0608782_MZ C5H5N5 Un 1.0 None None None None Putative assignment. Adenine is a purine base. Adenine is found in both DNA and RNA. Adenine is a fundamental component of adenine nucleotides. Adenine forms adenosine, a nucleoside, when attached to ribose, and deoxyadenosine when attached to deoxyribose; it forms adenosine triphosphate (ATP), a nucleotide, when three phosphate groups are added to adenosine. Adenosine triphosphate is used in cellular metabolism as one of the basic methods of transferring chemical energy between chemical reactions. Purine inborn errors of metabolism (IEM) are serious hereditary disorders, which should be suspected in any case of neonatal fitting, failure to thrive, recurrent infections, neurological deficit, renal disease, self-mutilation and other manifestations. Investigation usually starts with uric acid (UA) determination in urine and plasma. (OMIM 300322, 229600, 603027, 232400, 232600, 232800, 201450, 220150, 232200, 162000, 164050, 278300). (PMID: 17052198, 17520339). 1; 6-Dihydro-6-iminopurine; 1H-Purin-6-amine; 1H-Purine-6-amine; 3; 6-Dihydro-6-iminopurine; 6-Amino-1H-purine; 6-Amino-3H-purine; 6-Amino-7H-purine; 6-Amino-9H-purine; 6-Amino-Purine; 6-Aminopurine; 9H-Purin-6-amine; 9H-Purin-6-yl-amin; 9H-Purin-6-ylamine; 9H-Purine-6-amine; Ade; Adenin; Adenine; Adeninimine; Vitamin B4 None None None 3.674 6.834 1.194 7.78 2.2675 7.7445 0.488 4.934 9.0375 6.207 8.045 4.2405 1.866 8.8505 5.1535 134.1189639_MZ C5H5N5_circa Un 1.0 None None None None Provisional assignment. Adenine is a purine base. Adenine is found in both DNA and RNA. Adenine is a fundamental component of adenine nucleotides. Adenine forms adenosine, a nucleoside, when attached to ribose, and deoxyadenosine when attached to deoxyribose; it forms adenosine triphosphate (ATP), a nucleotide, when three phosphate groups are added to adenosine. Adenosine triphosphate is used in cellular metabolism as one of the basic methods of transferring chemical energy between chemical reactions. Purine inborn errors of metabolism (IEM) are serious hereditary disorders, which should be suspected in any case of neonatal fitting, failure to thrive, recurrent infections, neurological deficit, renal disease, self-mutilation and other manifestations. Investigation usually starts with uric acid (UA) determination in urine and plasma. (OMIM 300322, 229600, 603027, 232400, 232600, 232800, 201450, 220150, 232200, 162000, 164050, 278300). (PMID: 17052198, 17520339). 1; 6-Dihydro-6-iminopurine; 1H-Purin-6-amine; 1H-Purine-6-amine; 3; 6-Dihydro-6-iminopurine; 6-Amino-1H-purine; 6-Amino-3H-purine; 6-Amino-7H-purine; 6-Amino-9H-purine; 6-Amino-Purine; 6-Aminopurine; 9H-Purin-6-amine; 9H-Purin-6-yl-amin; 9H-Purin-6-ylamine; 9H-Purine-6-amine; Ade; Adenin; Adenine; Adeninimine; Vitamin B4 None None None 7.642 8.0255 6.936 7.5975 7.1155 6.4415 5.961 6.7895 7.8095 6.712 7.5375 7.307 6.9275 6.947 7.2945 6.9325 6.3855 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 9.1235 9.149 8.2075 9.0975 8.3445 8.0555 7.0495 7.8155 9.0155 7.8305 8.416 8.4135 7.8015 8.187 8.646 7.972 7.977 135.0251791_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 9.9945 10.475 9.2325 10.123 9.507 9.008 8.3945 8.984 10.2615 9.0125 9.843 9.5735 9.1645 9.354 9.8605 9.388 8.9955 135.0314053_MZ C4H8O5 Un 1.0 None None None None Erythronic acid or Threonic acid (R*; R*)-2; 3; 4-trihydroxy-Butanoate; (R*; R*)-2; 3; 4-trihydroxy-Butanoic acid; 2; 3; 4-Trihydroxybutanoate; 2; 3; 4-Trihydroxybutanoic acid; Erythro-2; 3; 4-Trihydroxybutyrate; Erythro-2; 3; 4-Trihydroxybutyric acid; Erythronate; Erythronic acid None None None 9.1745 8.082 7.6375 7.201 8.364 8.685 9.1955 7.918 6.936 7.5935 10.2295 6.9255 7.7575 8.505 8.706 7.592 8.761 135.1177895_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 6.09 6.903 0.0405 4.2105 3.0425 0.08 3.26 1.762 135.1187398_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 3.575 5.415 3.8435 3.508 5.3445 3.678 2.5295 3.35 4.7675 2.116 136.0390976_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 3.267 2.476 3.79 1.8135 3.2825 1.838 3.5035 4.297 1.85 136.0634941_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 6.6395 7.1285 9.913 11.254 8.8155 11.1615 6.3615 8.1195 11.3705 9.0995 7.287 10.1035 10.7675 12.493 7.7145 9.358 9.202 136.0772896_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 13.9395 13.145 13.5275 13.667 12.1135 12.8925 12.89 12.125 13.9395 12.806 13.7145 13.266 12.289 13.985 12.1755 13.292 12.583 136.1074789_MZ C7H7NO2_circa Un 1.0 None None None None Provisional assignment. Trigonelline or 2-Aminobenzoic acid or p-Aminobenzoic acid or 3-Pyridylacetic acid or m-Aminobenzoic acid 1-Methyl-3-pyridiniumcarboxylate; 1-Methylpyridinio-3-carboxylate; 3-Carboxy-1-methyl-Pyridinium hydroxide inner salt; 3-Carboxy-1-methylpyridinium hydroxide inner salt; Betain nicotinate; Betaine nicotinate; Caffearin; Caffearine; Coffearin; Coffearine; Gynesine; N'-Methylnicotinate; N'-Methylnicotinic acid; N-Methylnicotinate; N-Methylnicotinic acid; Nicotinic acid N-methylbetaine; Trigenelline; Trigenolline; Trigonellin; Trigonelline None None None 10.639 10.9735 10.0625 10.8025 9.562 9.6175 8.729 9.708 10.96 9.746 9.818 10.227 9.4955 10.113 10.3595 9.881 9.668 137.0234716_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 4.214 4.529 4.7295 3.495 2.9795 1.911 3.485 3.9195 3.654 3.32 3.553 4.7235 3.1575 3.294 5.7 3.9245 2.5965 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 0.0 1.542 0.4115 1.093 1.079 0.511 137.0358745_MZ C6H6N2O2 Un 1.0 None None None None Urocanic acid or Nicotinamide N-oxide 3-(1H-Imidazol-4-yl)-2-propenoate; 3-(1H-Imidazol-4-yl)-2-propenoic acid; 3-(1H-Imidazol-4-yl)acrylate; 3-(1H-Imidazol-4-yl)acrylic acid; 3-(4-Imidazolyl)acrylate; 3-(4-Imidazolyl)acrylic acid; 5-Imidazoleacrylate; 5-Imidazoleacrylic acid; Imidazole-4-acrylate; Imidazole-4-acrylic acid; Imidazoleacrylic acid; Urocanate; Urocanic acid None None None 3.82 5.878 4.916 4.292 6.514 2.911 6.447 5.2895 4.894 4.0625 7.167 1.654 3.0775 2.9615 6.4475 5.4005 3.6685 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 14.837 13.811 12.7895 13.4895 13.426 14.1645 13.343 13.1025 12.996 12.792 14.4905 12.9365 13.56 14.119 13.019 12.8835 13.644 137.0476383_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 11.2095 9.145 12.2195 12.2185 9.1895 7.4005 10.4725 10.0425 12.1765 9.9605 9.7335 11.406 10.221 11.9705 8.5275 11.7455 11.601 137.0477999_MZ C6H6N2O2 Un 1.0 None None None None Urocanic acid or Nicotinamide N-oxide 3-(1H-Imidazol-4-yl)-2-propenoate; 3-(1H-Imidazol-4-yl)-2-propenoic acid; 3-(1H-Imidazol-4-yl)acrylate; 3-(1H-Imidazol-4-yl)acrylic acid; 3-(4-Imidazolyl)acrylate; 3-(4-Imidazolyl)acrylic acid; 5-Imidazoleacrylate; 5-Imidazoleacrylic acid; Imidazole-4-acrylate; Imidazole-4-acrylic acid; Imidazoleacrylic acid; Urocanate; Urocanic acid None None None 7.604 10.524 12.294 11.037 9.1045 6.396 7.4995 9.5605 10.6385 9.7095 7.7025 10.096 7.193 8.2665 6.463 12.1085 8.378 137.0478861_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 5.153 3.649 4.241 6.117 3.945 4.144 5.056 2.851 4.458 4.5375 4.432 3.598 4.77 4.346 4.506 5.1605 3.7325 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 3.266 3.437 2.368 1.867 2.663 2.9045 3.605 1.622 2.7785 5.785 5.825 4.7125 1.544 6.4405 1.0515 137.0611528_MZ C8H10O2 Un 1.0 None None None None Tyrosol is a phenolic compound present in two of the traditional components of the Mediterranean diet: wine and virgin olive oil. The presence of tyrosol has been described in red and white wines. Tyrosol is also present in vermouth and beer. Tyrosol has been shown to be able to exert antioxidant activity in vitro studies. Oxidation of low-density lipoprotein (LDL) appears to occur predominantly in arterial intimae in microdomains sequestered from antioxidants of plasma. The antioxidant content of the LDL particle is critical for its protection. The ability of tyrosol to bind human LDL has been reported. The bioavailability of tyrosol in humans from virgin olive oil in its natural form has been demonstrated. Urinary tyrosol increases, reaching a peak at 0-4 h after virgin olive oil administration. Men and women show a different pattern of urinary excretion of tyrosol. Moreover, tyrosol is absorbed in a dose-dependent manner after sustained and moderate doses of virgin olive oil. Tyrosol from wine or virgin olive oil could exert beneficial effects on human health in vivo if its biological properties are confirmed. (PMID 15134375). 2-(4-Hydroxyphenyl)ethanol; 2-(p-Hydroxyphenyl)ethanol; 4-(2-Hydroxyethyl)phenol; 4-Hydroxybenzeneethanol; 4-Hydroxyphenethyl alcohol; 4-Hydroxyphenylethanol; 4-Hydroxyphenylethyl alcohol; b-(4-Hydroxyphenyl)ethanol; b-(p-Hydroxyphenyl)ethanol; beta-(4-Hydroxyphenyl)ethanol; beta-(p-Hydroxyphenyl)ethanol; p-Hydroxyphenethyl alcohol; p-Hydroxyphenylethyl alcohol; p-Thyrosol; p-Tyrosol; Tyrosol None None None 4.254 8.368 5.1195 5.711 5.704 5.5725 5.488 6.172 6.33 2.8375 5.033 6.753 4.1265 7.7005 4.2055 0.612 137.0613428_MZ C8H10O2 Un 1.0 None None None None Tyrosol is a phenolic compound present in two of the traditional components of the Mediterranean diet: wine and virgin olive oil. The presence of tyrosol has been described in red and white wines. Tyrosol is also present in vermouth and beer. Tyrosol has been shown to be able to exert antioxidant activity in vitro studies. Oxidation of low-density lipoprotein (LDL) appears to occur predominantly in arterial intimae in microdomains sequestered from antioxidants of plasma. The antioxidant content of the LDL particle is critical for its protection. The ability of tyrosol to bind human LDL has been reported. The bioavailability of tyrosol in humans from virgin olive oil in its natural form has been demonstrated. Urinary tyrosol increases, reaching a peak at 0-4 h after virgin olive oil administration. Men and women show a different pattern of urinary excretion of tyrosol. Moreover, tyrosol is absorbed in a dose-dependent manner after sustained and moderate doses of virgin olive oil. Tyrosol from wine or virgin olive oil could exert beneficial effects on human health in vivo if its biological properties are confirmed. (PMID 15134375). 2-(4-Hydroxyphenyl)ethanol; 2-(p-Hydroxyphenyl)ethanol; 4-(2-Hydroxyethyl)phenol; 4-Hydroxybenzeneethanol; 4-Hydroxyphenethyl alcohol; 4-Hydroxyphenylethanol; 4-Hydroxyphenylethyl alcohol; b-(4-Hydroxyphenyl)ethanol; b-(p-Hydroxyphenyl)ethanol; beta-(4-Hydroxyphenyl)ethanol; beta-(p-Hydroxyphenyl)ethanol; p-Hydroxyphenethyl alcohol; p-Hydroxyphenylethyl alcohol; p-Thyrosol; p-Tyrosol; Tyrosol None None None 4.363 1.347 7.3085 1.56 4.082 7.254 5.1355 6.972 6.2215 3.523 0.302 6.7765 4.352 7.783 6.962 1.831 137.0615239_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 6.851 6.284 2.083 5.8345 6.0115 3.6705 2.964 3.9455 6.66 6.404 6.3695 6.6785 6.591 5.8025 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 3.718 4.433 3.885 3.692 2.0685 2.575 2.947 4.211 4.6245 5.101 4.8445 4.5845 2.623 2.325 138.0197780_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 7.784 7.832 7.4325 6.784 7.9365 6.7595 8.151 7.2555 7.3775 6.934 8.7695 6.962 7.0 7.109 8.844 7.423 7.7005 138.0562852_MZ C7H9NO2 Un 1.0 None None None None 3,4-Dihydroxybenzylamine is an alternative substrates for dopamine that is a member of the catecholamine family in the brain, and is a precursor to epinephrine and norepinephrine. Catecholamines contain a catechol group, and are derived from the amino acid and tyrosine. They are produced mainly by the chromaffin cells of the adrenal medulla and the postganglionic fibers of the sympathetic nervous system. Catecholamine synthesis is inhibited by alpha-Methyltyrosine, by inhibiting tyrosine-3 monooxygenase.Wikipedia. 4-(Aminomethyl)-1; 2-Benzenediol; 4-(Aminomethyl)pyrocatechol hydrobromide None None None 4.4285 4.481 3.585 3.936 4.6675 4.753 4.3915 4.693 4.6195 4.524 6.338 3.9745 5.1255 5.62 4.7265 4.169 5.928 138.0563998_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 3.3995 3.178 3.232 2.732 3.1545 2.869 4.441 3.186 1.9365 2.388 4.949 1.537 2.423 2.075 3.598 2.9 2.6405 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 3.707 3.7105 4.7775 1.065 3.4375 1.919 3.627 3.98 3.72 2.492 2.985 2.472 3.907 138.0566782_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 5.662 6.4755 4.81 7.403 4.9815 7.0105 6.735 6.9965 7.561 4.966 6.7355 6.977 5.926 7.3265 4.024 6.763 5.3945 138.0569273_MZ C7H9NO2 Un 1.0 None None None None 3,4-Dihydroxybenzylamine is an alternative substrates for dopamine that is a member of the catecholamine family in the brain, and is a precursor to epinephrine and norepinephrine. Catecholamines contain a catechol group, and are derived from the amino acid and tyrosine. They are produced mainly by the chromaffin cells of the adrenal medulla and the postganglionic fibers of the sympathetic nervous system. Catecholamine synthesis is inhibited by alpha-Methyltyrosine, by inhibiting tyrosine-3 monooxygenase.Wikipedia. 4-(Aminomethyl)-1; 2-Benzenediol; 4-(Aminomethyl)pyrocatechol hydrobromide None None None 3.5275 1.832 3.5055 3.596 4.1535 3.7365 3.303 4.8735 3.861 3.93 4.5465 4.264 2.794 4.359 5.2855 139.0518009_MZ C2H5O5P_circa Un 1.0 None None None None Provisional assignment. Acetylphosphate or Phosphonoacetate Acetyl phosphate; Acetyl-P; Acetylphosphate None None None 11.268 13.2375 11.8865 12.415 11.246 9.87 12.3795 11.8505 11.16 11.262 12.987 10.047 11.912 10.814 12.214 12.5555 10.918 139.1111566_MZ C2H5O5P_circa Un 1.0 None None None None Provisional assignment. Acetylphosphate or Phosphonoacetate Acetyl phosphate; Acetyl-P; Acetylphosphate None None None 4.592 4.678 3.9715 3.941 5.615 1.6 4.558 1.1655 3.319 3.0515 5.642 2.144 3.5175 2.459 4.371 4.077 4.1565 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 1.86 3.107 3.014 1.76 5.4885 3.123 3.141 2.1075 3.33 3.501 3.115 2.108 3.9365 2.8125 2.287 2.751 5.6505 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 8.0385 9.482 7.9405 8.006 4.857 2.1925 6.2175 7.7715 9.1185 7.2065 5.5355 8.5565 6.4455 6.803 5.5 7.032 5.775 142.9519094_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 14.199 14.464 13.411 14.0935 13.555 13.1465 12.4425 13.091 14.357 13.1245 13.856 13.705 13.229 13.4955 14.0085 13.5375 13.078 143.1194572_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 5.961 5.346 2.732 7.211 2.657 3.499 3.847 7.643 143.1198004_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 5.373 2.806 2.3815 6.12 4.198 0.0 2.741 4.412 144.0455907_MZ C5H7N3O Un 1.0 None None None None 5-Methylcytosine or 2-O-Methylcytosine or 3-Methylcytosine 4-Amino-5-methyl-2-(1H)-Pyrimidi; 4-Amino-5-methyl-2-pyrimidinol; 5-Methyl-Cytosine; 5-Methylcytosine; 5-Methylcytosine>96 None None None 4.236 3.617 3.2675 2.236 3.484 4.408 3.005 2.952 1.959 2.8245 5.7625 3.968 3.249 5.0365 4.659 1.738 4.1155 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 6.12 5.589 1.329 0.379 6.261 4.9415 2.991 4.679 0.919 3.6005 5.135 2.1435 5.6675 4.807 6.2205 3.87 3.049 144.0827038_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 4.367 1.786 2.499 4.223 5.9595 2.837 144.1025017_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 5.321 3.646 6.136 5.359 4.639 5.4925 5.401 4.849 6.605 4.385 5.484 4.501 5.131 5.0345 3.0055 5.199 4.619 144.1027517_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 0.845 2.009 0.842 3.518 3.301 2.695 2.312 1.1065 2.0765 3.772 1.09 4.2515 2.9775 2.9285 2.511 1.142 144.9610191_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 6.194 7.253 5.8655 6.614 5.5845 4.891 5.5935 5.801 7.7515 4.6585 6.0145 5.5055 6.2675 5.403 7.9145 5.353 4.3825 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 4.3175 4.683 4.226 4.5645 3.5665 3.876 2.3885 3.2865 4.474 3.452 3.527 4.3185 3.4085 3.8805 4.369 3.6775 3.055 145.0142634_MZ C5H6O5 Un 1.0 None None None None Alpha-ketoglutaric acid is an important biological compound and is a key intermediate in the Krebs cycle. Alpha-ketoglutaric acid occurs naturally within cells. One of its functions is to combine with ammonia to form glutamic acid and then glutamine. Another function is to combine with nitrogen released in the cell, therefore preventing nitrogen overload. (wikipedia). 2-Ketoglutarate; 2-Ketoglutaric acid; 2-Oxo-1; 5-pentanedioate; 2-Oxo-1; 5-pentanedioic acid; 2-Oxoglutarate; 2-Oxoglutaric acid; 2-Oxopentanedioate; 2-Oxopentanedioic acid; Oxoglutarate None None None 6.282 6.258 3.595 4.061 5.6635 5.6905 5.8725 4.77 3.309 8.922 5.181 4.8105 4.083 7.018 5.314 145.0495547_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 6.1555 7.4305 7.608 5.8565 6.1475 6.2555 4.9245 4.664 5.3355 6.0255 6.848 6.2565 5.274 6.6245 6.296 6.985 4.745 145.1350346_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 3.31 1.702 1.924 7.039 6.725 7.1655 5.2655 5.858 3.7085 6.2785 2.9995 8.088 6.345 6.044 6.276 8.092 3.978 146.0612724_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 5.009 7.318 2.019 4.1785 5.318 2.135 1.024 2.551 5.791 5.6055 4.421 1.651 1.8075 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 5.698 4.987 5.446 4.1345 5.5975 4.094 3.964 4.8855 5.931 5.37 4.7995 6.4105 4.8195 0.029 4.612 146.0618970_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 5.2495 5.1735 9.265 8.208 4.341 6.2805 8.816 5.012 3.403 5.1235 9.531 9.522 1.6965 5.5055 4.1255 5.3415 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 0.028 6.429 5.268 1.999 3.605 0.009 4.4435 5.777 146.0621652_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 11.165 10.5225 11.1615 11.352 9.038 10.123 10.4145 9.707 11.7685 10.4775 10.566 10.6545 9.768 11.52 9.866 10.9425 9.621 146.1188652_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 3.974 3.543 2.839 4.1755 2.672 4.23 1.772 1.808 2.13 147.0296403_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 7.117 4.8215 7.32 4.5835 7.074 5.9065 5.654 5.182 6.046 4.458 8.637 6.6795 5.812 6.846 6.1515 6.0005 6.761 147.0436974_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 6.1255 7.5285 5.272 4.357 5.5605 5.4065 5.6985 4.6145 3.279 3.5465 7.0875 5.202 3.7215 0.251 6.782 5.3265 4.2715 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 7.411 6.732 7.224 6.5625 6.0 6.516 8.043 6.209 6.8735 6.2695 8.622 6.3495 5.896 7.292 7.1525 7.0015 6.8595 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 3.214 0.7145 3.5075 4.315 0.763 3.216 0.424 0.081 0.308 1.1345 0.806 2.3865 0.495 3.09 5.2465 2.595 0.164 148.0434966_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 7.576 6.0615 7.2075 5.932 5.642 5.9785 7.335 5.832 6.3725 6.2935 7.9355 6.334 5.333 6.6285 5.8645 6.4515 6.671 148.0621320_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 7.61 5.427 6.8385 6.0045 6.514 6.946 6.9505 4.2145 4.941 6.607 7.937 5.836 6.672 7.328 5.3685 6.5745 6.8475 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 10.3275 10.658 9.72 10.5625 9.1985 9.1845 8.411 9.398 10.6415 9.411 9.4435 9.917 9.108 9.7505 10.0175 9.549 9.2815 149.0034361_MZ C5H10O5 Un 1.0 None None None None Putative assignment. D-Xylose or D-Ribose or 2-Deoxyribonic acid or D-Ribulose or L-Arabinose or L-Threo-2-pentulose or D-Xylulose or L-Ribulose or Beta-D-ribopyranose or Arabinofuranose alpha-D-Ribose; alpha-D-Ribose-5; alpha-delta-Ribose; alpha-delta-Ribose-5; D-(-)-Ribose; D-Ribo-2; 3; 4; 5-tetrahydroxyvaleraldehyde; D-Ribose; delta-(-)-Ribose; delta-Ribo-2; 3; 4; 5-tetrahydroxyvaleraldehyde; delta-Ribose; Ribose None None None 4.593 5.027 3.686 3.4165 4.111 3.223 4.5875 3.228 4.3025 3.503 4.381 3.7305 2.946 4.126 5.538 3.729 3.8175 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 5.002 3.26 2.666 4.105 2.6385 3.2485 3.742 1.7615 4.012 4.8625 2.5015 3.125 5.1045 3.678 149.0768215_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 6.432 4.366 5.011 2.955 7.1815 6.814 5.4865 5.1595 2.361 8.144 5.46 5.496 5.054 6.377 4.639 149.0971641_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 4.046 4.595 4.377 3.6685 3.021 2.982 4.653 3.1845 3.779 3.278 3.061 3.9285 1.379 4.269 2.696 150.0059590_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 4.1865 4.532 5.366 4.321 4.454 3.2515 2.8265 3.1175 3.932 3.863 3.2655 1.865 4.2295 3.8265 5.2175 3.22 3.5955 150.0072156_MZ C9H13NO_circa Un 1.0 None None None None Provisional assignment. N-Methylphenylethanolamine or Phenylpropanolamine or N-Methyltyramine (+-)-alpha-((Methylamino)methyl)benzenemethanol; (+-)-Halostachine; 2-(Methylamino)-1-phenylethanol; 2-Methylamino-1-phenylethanol; alpha-((Methylamino)methyl)-dl-Benzyl alcohol; alpha-(Methylaminomethyl)benzyl alcohol; Dl-alpha-(Methylaminomethyl)benzyl alcohol; Halostachine; N-Methylphenylethanolamine None None None 4.271 5.377 3.8 5.006 4.7095 3.828 5.075 4.0245 4.3585 4.236 5.2865 4.9575 5.0645 2.9215 5.543 4.816 3.285 150.0092245_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 4.221 2.897 2.371 2.63 2.953 0.297 2.4215 1.554 4.413 2.77 2.0405 3.432 2.983 2.73 1.911 3.3175 2.417 150.0422364_MZ C9H13NO_circa Un 1.0 None None None None Provisional assignment. N-Methylphenylethanolamine or Phenylpropanolamine or N-Methyltyramine (+-)-alpha-((Methylamino)methyl)benzenemethanol; (+-)-Halostachine; 2-(Methylamino)-1-phenylethanol; 2-Methylamino-1-phenylethanol; alpha-((Methylamino)methyl)-dl-Benzyl alcohol; alpha-(Methylaminomethyl)benzyl alcohol; Dl-alpha-(Methylaminomethyl)benzyl alcohol; Halostachine; N-Methylphenylethanolamine None None None 6.272 6.3185 4.9125 4.205 4.16 7.596 5.532 6.23 2.41 5.716 150.0592328_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 2.3085 1.595 1.064 4.825 4.949 1.582 2.519 3.988 2.059 1.506 1.181 3.391 1.332 1.108 150.0593757_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 4.806 5.2475 4.141 4.0265 3.818 4.0255 4.1185 3.9325 4.9815 4.401 4.1815 4.593 4.123 2.454 5.255 4.1895 3.431 150.0801540_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 6.7765 6.86 3.776 7.315 5.9395 3.5505 4.4455 4.484 4.027 4.6665 6.657 5.8725 5.045 5.9095 4.208 5.666 150.0865657_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 6.427 6.6045 6.2085 8.238 5.7575 5.1035 4.9005 4.8845 6.07 5.235 6.4585 6.427 6.786 6.523 7.5645 6.712 6.108 150.0867127_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 13.138 13.504 12.501 13.419 11.9785 12.003 11.1835 12.102 13.455 12.18 12.2115 12.77 11.843 12.5965 12.8475 12.3445 12.043 150.0912364_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 1.0 1.074 1.328 2.64 2.738 2.781 151.0260100_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 10.9955 9.3635 7.4815 8.8265 9.9095 10.3525 11.0685 9.497 8.278 9.1435 11.9985 7.1315 9.9075 9.68 10.354 8.7225 11.1445 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 4.029 1.586 2.809 2.805 4.457 4.5495 1.821 3.859 3.927 2.977 151.0401875_MZ C5H4N4O2 Un 1.0 None None None None Xanthine or Oxypurinol or 6,8-Dihydroxypurine 1H-Purine-2; 6-diol; 2; 6(1; 3)-Purinedion; 2; 6-Dihydroxypurine; 2; 6-Dioxopurine; 3; 7-Dihydro-1H-purine-2; 6-dione; 3; 7-Dihydropurine-2; 6-dione; 9H-Purine-2; 6(1H; 3H)-dione; 9H-Purine-2; 6-diol; Dioxopurine; Isoxanthine; Pseudoxanthine; Purine-2; 6(1H; 3H)-dione; Purine-2; 6-diol; Xanthic oxide; Xanthin; Xanthine None None None 6.063 5.8345 6.5305 5.597 4.5205 3.3975 3.7 5.9605 6.32 6.587 5.0075 6.366 5.506 6.6355 7.864 4.068 2.4725 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 5.0645 4.44 2.949 4.136 4.197 4.845 4.0605 3.445 3.726 5.729 3.542 4.778 3.66 3.528 3.961 151.0776419_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 2.337 1.585 2.745 0.001 2.116 151.0934002_MZ C6H12O3 Un 1.0 None None None None Putative assignment. 2-Hydroxy-3-methylpentanoic acid or (5R)-5-Hydroxyhexanoic acid or 5-Hydroxyhexanoic acid or D-Leucic acid or Leucinic acid or Hydroxyisocaproic acid or 2-Hydroxycaproic acid or 2-Ethyl-2-Hydroxybutyric acid or (R)-3-Hydroxyhexanoic acid or 6-Hydroxyhexanoic acid (+)-2-Hydroxyisocaproate; (+)-2-Hydroxyisocaproic acid; (+)-a-Hydroxyisocaproate; (+)-a-Hydroxyisocaproic acid; (+)-alpha-Hydroxyisocaproate; (+)-alpha-Hydroxyisocaproic acid; (2S)-2-Hydroxy-4-methylpentanoate; (2S)-2-Hydroxy-4-methylpentanoic acid; (S)-2-hydroxy-4-methyl-Pentanoate; (S)-2-hydroxy-4-methyl-Pentanoic acid; (S)-2-Hydroxyisocaproate; (S)-2-Hydroxyisocaproic acid; (S)-Leucate; (S)-Leucic acid; Hydroxyisocaproate; Hydroxyisocaproic acid; L-2-Hydroxy-4-methylvalerate; L-2-Hydroxy-4-methylvaleric acid; L-2-Hydroxyisocaproate; L-2-Hydroxyisocaproic acid; L-a-Hydroxyisocaproate; L-a-Hydroxyisocaproic acid; L-alpha-Hydroxyisocaproate; L-alpha-Hydroxyisocaproic acid; L-Leucate; L-Leucic acid; S-2-Hydroxy-4-methylpentanoate; S-2-Hydroxy-4-methylpentanoic acid None None None 7.8505 6.385 5.1275 7.983 8.2475 5.853 6.0775 4.118 4.8495 8.4625 7.003 7.151 5.9375 6.432 2.966 5.2875 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 0.039 3.439 3.745 2.465 3.4 1.818 3.107 3.457 0.355 3.875 3.446 2.721 2.517 2.156 151.9518569_MZ C7H11N3O_circa Un 1.0 None None None None Provisional assignment. N-Acetylhistamine is a 4-(beta-Acetylaminoethyl)imidazole that is an intermediate in Histidine metabolism. It is generated from Histamine via the enzyme Transferases (EC 2.3.1.-). Histamine is an amine derived by enzymatic decarboxylation of histidine. It is a powerful stimulant of gastric secretion, a constrictor of bronchial smooth muscle, a vasodilator, and also a centrally acting neurotransmitter. 4-(2-Acetamidoethyl)imidazole; 4-(2-Acetylaminoethyl)imidazole; 4-(beta-Acetylaminoethyl)imidazole; Acetamide; N-(2-(1H-imidazol-4-yl)ethyl)- (9CI); Acetamide; N-(2-imidazol-4-ylethyl)- (8CI); Acetamide; {N-[2-(1H-imidazol-4-yl)ethyl]-}; Acetylhistamine; AHN; Imidazole C-4(5) deriv. 1; N'-Acetylhistamine; N-(2-(1H-Imidazol-4-yl)ethyl)acetamide; N-(2-(1H-Imidazol-4-yl)ethyl)acetamide (ACD/Name 4.0); N-(2-(Imidazol-4-yl)ethyl)acetamide; N-(2-Imidazol-4-ylethyl)-Acetamide; N-.Omega.-acetylhistamine; N-Omega-acetyl-Histamine; N-Omega-acetylhistamine; N-[2-(1H-Imidazol-4-yl)ethyl]-Acetamide; N-[2-(1H-Imidazol-4-yl)ethyl]acetamide; N-[2-(3H-Imidazol-4-yl)ethyl]acetamide; Nomega-acetylhistamine None None None 8.8385 9.1545 7.972 8.789 8.0085 7.7565 7.151 7.546 8.9965 7.5085 8.295 8.3705 7.7095 8.16 8.5015 8.0625 7.519 152.0583763_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 8.5095 7.4745 12.551 12.544 6.7435 1.915 8.5525 7.303 12.6245 8.8175 5.9905 11.2925 7.0345 11.151 6.44 12.0885 9.0385 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 2.386 8.5665 11.016 11.234 6.5985 3.328 3.1365 5.407 8.9975 8.5655 4.479 6.8115 4.593 7.722 5.8475 11.0605 5.081 152.0661899_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 5.5475 3.393 3.676 6.188 4.291 3.325 2.58 2.968 5.608 1.913 5.587 3.691 6.51 3.763 3.361 153.0194247_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 3.9835 3.827 3.9885 2.158 5.543 5.777 4.923 3.924 3.4275 3.165 6.426 3.8275 153.0308027_MZ C7H6O4 Un 1.0 None None None None Gentisic acid or 2-Pyrocatechuic acid or Protocatechuic acid or 3,5-Dihydroxyphenylbenzoic acid 2; 5-Dihydroxybenzoate; 2; 5-Dihydroxybenzoic acid; 2; 5-Dioxybenzoate; 2; 5-Dioxybenzoic acid; 3; 6-Dihydroxybenzoate; 3; 6-Dihydroxybenzoic acid; 5-Hydroxy-Salicylate; 5-Hydroxy-Salicylic acid; 5-Hydroxysalicylate; 5-Hydroxysalicylic acid; Carboxyhydroqui; Dihydroxybenzoicacid; Gensigen; Gensigon; Gentisate; Gentisic acid; Gentisinate; Gentisinic acid; Hydroquicarboxylate; Hydroquicarboxylic acid None None None 1.758 2.149 3.527 3.855 2.511 3.104 2.032 1.3655 4.309 2.861 2.85 1.933 3.3055 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 13.442 12.407 10.307 12.103 12.53 12.7935 11.287 11.8755 11.7745 11.155 12.935 10.693 12.3855 12.5425 11.898 11.337 12.754 153.0563906_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 3.985 4.5305 2.082 2.916 3.2275 2.582 1.975 2.417 3.57 2.477 2.505 3.769 3.207 2.5 153.1269621_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 3.093 2.7695 4.283 3.841 2.8305 6.178 4.0445 4.7645 2.963 3.906 3.734 4.794 3.9865 5.1985 5.8905 3.666 153.1272844_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 3.859 0.618 2.239 2.1815 3.157 0.2195 2.978 0.201 0.008 0.244 1.776 3.274 154.0521588_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 6.3415 8.488 4.969 7.698 4.4405 3.438 5.7585 6.016 6.9235 7.051 3.8075 5.865 4.705 7.022 5.68 7.023 5.7955 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 1.8435 2.24 0.1495 2.09 0.6665 2.693 0.185 2.4625 1.6545 3.106 0.057 1.133 1.6865 1.017 0.824 0.408 155.1060906_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 1.756 2.694 3.255 2.3575 2.596 1.929 1.004 1.081 5.576 3.296 0.751 2.719 1.495 2.002 1.9765 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 3.9185 1.4195 4.176 5.1335 4.372 4.9445 5.044 3.801 1.704 2.7665 3.8925 2.9065 2.777 4.325 7.5805 5.693 3.017 155.1070876_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 4.711 4.622 5.135 0.2115 4.5815 4.133 4.1075 3.338 3.767 5.167 3.843 3.445 3.942 3.9365 5.218 5.4715 4.114 156.0811087_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 3.9025 2.052 2.025 3.518 4.159 2.263 2.416 3.648 3.293 2.908 2.755 3.498 4.363 156.9823329_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 8.196 8.4415 9.996 8.355 8.336 7.265 5.7005 8.0045 10.758 7.8045 7.2755 10.0075 7.9935 10.0995 8.3945 9.712 4.8185 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 3.027 1.17 4.806 2.817 4.4045 4.813 4.94 4.68 2.5365 2.4905 5.099 4.678 4.5935 4.8775 5.4815 2.493 4.3095 157.0873783_MZ C8H14O3 Un 1.0 None None None None cis-4-Hydroxycyclohexylacetic acid or trans-4-Hydroxycyclohexylacetic acid or 3-Oxooctanoic acid or Alpha-Ketooctanoic acid 3-Oxo-Octanoate; 3-Oxo-Octanoic acid; 3-Oxooctanoate; 3-Oxooctanoic acid None None None 4.646 4.243 5.057 3.542 3.055 4.303 2.2215 2.6 3.2975 5.553 3.906 4.6095 5.856 5.255 4.2635 4.4495 3.462 158.1178929_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 0.968 0.281 0.217 0.031 2.747 1.687 3.3255 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 5.2125 6.085 5.171 4.1425 5.5815 5.112 4.201 4.5975 5.78 5.5185 5.0845 4.562 5.702 5.623 5.7255 5.1475 5.4315 159.0663506_MZ C7H12O4 Un 1.0 None None None None 3-Methyladipic acid or Pimelic acid or 3,3-Dimethylglutaric acid (+/-)-3-Methyladipic acid; 3-Methyl-hexanedioate; 3-Methyl-hexanedioic acid; 3-Methyladipate; 3-Methylhexanedioate; 3-Methylhexanedioic acid; b-Methyl-Adipic acid; B-Methyladipate; B-Methyladipic acid; beta-Methyl-Adipic acid; beta-Methyladipate; beta-Methyladipic acid None None None 4.908 6.688 6.832 5.595 6.884 4.7345 4.275 5.8105 5.032 159.0776689_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 8.022 5.519 0.272 3.649 7.282 4.081 9.31 5.328 159.0931966_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 10.0925 9.403 10.129 10.2875 7.9125 8.9555 9.3795 8.629 10.587 9.588 9.429 9.3915 8.6725 10.434 8.7835 9.89 8.621 159.1176389_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 3.184 2.235 0.212 1.753 2.908 160.0403906_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 4.384 3.597 2.518 3.398 2.6805 3.1765 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 4.66 4.804 3.8975 3.8195 3.739 2.048 160.0616189_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 1.453 2.655 3.778 4.645 1.333 1.157 4.589 2.224 160.0618684_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 2.775 3.1 5.39 1.302 2.674 2.072 4.5725 1.523 160.0763619_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 4.666 6.978 5.625 6.661 5.917 5.35 3.001 5.3045 6.333 5.953 3.546 6.6915 5.3055 6.2925 4.1045 5.939 2.936 160.1102724_MZ C6H11NO4 Un 1.0 None None None None Putative assignment. Aminoadipic acid (2-aminoadipate) is a metabolite in the principal biochemical pathway of lysine. It is an intermediate in the metabolism (i.e. breakdown or degradation) of lysine and saccharopine.(Wikipedia). It antagonizes neuroexcitatory activity modulated by the glutamate receptor, N-methyl-D-aspartate; (NMDA). Aminoadipic has also been shown to inhibit the production of kynurenic acid in brain tissue slices (PMID: 8566117). Kynurenic acid is a broad spectrum excitatory amino acid receptor antagonist. Recent studies have shown that aminoadipic acid is elevated in prostate biopsy tissues from prostate cancer patients (PMID: 23737455). Mutations in DHTKD1 (dehydrogenase E1 and transketolase domain-containing protein 1) have been shown to cause human 2-aminoadipic and 2-oxoadipic aciduria via impaired turnover of decarboxylation 2-oxoadipate to glutaryl-CoA, which is the last step in the lysine degradation pathway (PMID: 23141293). Aging, diabetes, sepsis and renal failure are known to catalyze the oxidation of lysyl residues to 2-aminoadipic acid in human skin collagen and potentially other tissues (PMID: 18448817). Proteolytic breakdown of these tissues can lead to the release of free 2-aminoadipic acid. Studies in rats indicate that aminoadipic acid (along with the 3 branched chain amino acid – Leu, Val and Ile) levels are elevated in the pre-diabetic phase and so aminoadipic acid may serve as a predictive biomarker for the development of diabetes. (PMID: 15389298). Long-term hyperglycemia of endothelial cells leads to elevated levels of aminoadipate which is though to be a sign of lysine breakdown through oxidative stress and reactive oxygen species (ROS) (PMID: 21961526). 2-aminoadipate is a potential small-molecule marker of oxidative stress (PMID: 21647514) (+/-)-2-Aminoadipate; (+/-)-2-Aminoadipic acid; 2-Aminoadipate; 2-Aminoadipic acid; a-Aminoadipate; a-Aminoadipic acid; alpha-Amino-adipic acid; alpha-Aminoadipate; alpha-Aminoadipic acid; Aminoadipate; DL-2-Aminoadipate; DL-2-Aminoadipic acid; DL-2-Aminohexanedioate; DL-2-Aminohexanedioic acid; DL-a-Aminoadipate; DL-a-Aminoadipic acid; DL-alpha-Aminoadipate; DL-alpha-Aminoadipic acid; L-2-Aminoadipate; L-2-Aminoadipic acid; L-2-Aminohexanedioate; L-2-Aminohexanedioic acid; L-alpha-Aminoadipate; L-alpha-Aminoadipic acid None None None 4.0545 5.2085 4.724 5.019 3.795 3.2945 5.666 5.9915 4.718 3.816 3.1835 2.283 5.2445 3.453 4.0875 6.256 160.1339978_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 8.0975 8.655 7.218 6.907 9.0795 6.3225 8.7805 7.2025 5.9025 6.8765 7.957 7.558 6.235 7.8595 7.578 6.99 8.4795 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 3.729 2.0085 1.7095 3.403 1.791 2.668 2.7615 2.766 3.4445 4.14 3.712 3.177 0.869 5.552 4.5195 3.42 160.9827206_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 3.186 0.3125 3.627 3.728 3.4105 1.552 2.7015 1.2405 2.906 4.487 3.0225 0.08 1.8055 0.7985 3.4065 1.861 1.6815 160.9833001_MZ C6H10O5_circa Un 1.0 None None None None Provisional assignment. 2-Hydroxyadipic acid or 3-Hydroxyadipic acid or 3-Hydroxymethylglutaric acid or 2(R)-Hydroxyadipic acid or Glucosan 2; 3; 4-Trideoxyhexarate; 2; 3; 4-Trideoxyhexaric acid; 2-Hydroxy-adipate; 2-Hydroxy-adipic acid; 2-Hydroxy-hexanedioate; 2-Hydroxy-hexanedioic acid; 2-Hydroxyadipate; 2-Hydroxyadipic acid; 2-Hydroxyhexanedioate; 2-Hydroxyhexanedioic acid; a-Hydroxyadipate; a-Hydroxyadipic acid; alpha-Hydroxyadipate; alpha-Hydroxyadipic acid; DL-2-Hydroxyadipate; DL-2-Hydroxyadipic acid None None None 3.0115 0.3335 1.8755 0.8165 1.0055 3.052 2.098 3.9405 3.2015 2.8195 2.565 2.769 1.957 3.7865 3.781 3.383 160.9855746_MZ C6H10O5_circa Un 1.0 None None None None Provisional assignment. 2-Hydroxyadipic acid or 3-Hydroxyadipic acid or 3-Hydroxymethylglutaric acid or 2(R)-Hydroxyadipic acid or Glucosan 2; 3; 4-Trideoxyhexarate; 2; 3; 4-Trideoxyhexaric acid; 2-Hydroxy-adipate; 2-Hydroxy-adipic acid; 2-Hydroxy-hexanedioate; 2-Hydroxy-hexanedioic acid; 2-Hydroxyadipate; 2-Hydroxyadipic acid; 2-Hydroxyhexanedioate; 2-Hydroxyhexanedioic acid; a-Hydroxyadipate; a-Hydroxyadipic acid; alpha-Hydroxyadipate; alpha-Hydroxyadipic acid; DL-2-Hydroxyadipate; DL-2-Hydroxyadipic acid None None None 2.6805 3.648 2.634 3.913 2.097 2.0455 2.3535 3.19 2.655 3.241 3.53 3.1845 3.216 3.159 2.3205 1.6535 161.0974534_MZ C6H10O5_circa Un 1.0 None None None None Provisional assignment. 2-Hydroxyadipic acid or 3-Hydroxyadipic acid or 3-Hydroxymethylglutaric acid or 2(R)-Hydroxyadipic acid or Glucosan 2; 3; 4-Trideoxyhexarate; 2; 3; 4-Trideoxyhexaric acid; 2-Hydroxy-adipate; 2-Hydroxy-adipic acid; 2-Hydroxy-hexanedioate; 2-Hydroxy-hexanedioic acid; 2-Hydroxyadipate; 2-Hydroxyadipic acid; 2-Hydroxyhexanedioate; 2-Hydroxyhexanedioic acid; a-Hydroxyadipate; a-Hydroxyadipic acid; alpha-Hydroxyadipate; alpha-Hydroxyadipic acid; DL-2-Hydroxyadipate; DL-2-Hydroxyadipic acid None None None 9.5785 9.8405 8.955 9.466 9.097 8.644 8.0585 8.581 9.827 8.903 9.4895 8.994 8.773 9.018 9.494 9.05 8.827 161.1329747_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 4.947 2.801 3.275 4.84 4.3975 4.489 5.027 1.6435 5.097 3.5995 2.0255 3.975 3.676 162.0192972_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 4.12 4.336 1.7515 3.6605 3.743 3.684 162.0557063_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 4.519 3.0565 4.3435 7.9005 6.5355 4.011 7.927 8.6925 4.4655 5.769 6.999 8.277 8.729 3.6745 5.6365 3.8775 5.829 162.0560482_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 8.663 7.99 8.042 11.836 10.4135 7.9515 9.855 11.9445 8.637 7.5545 9.363 12.209 12.4495 7.168 8.6695 8.1615 8.9645 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 5.3285 6.216 4.4085 7.822 5.9895 5.5505 4.8915 6.2735 6.0535 5.12 5.7255 4.404 7.376 5.477 5.0575 5.0645 5.56 162.0562939_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 4.825 4.135 3.477 6.5945 5.714 3.423 5.6215 7.634 4.356 4.286 3.9265 8.3185 7.8655 3.9235 4.422 3.9225 4.949 162.0607121_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 3.577 2.736 2.111 3.339 4.5555 3.3325 0.62 2.544 3.789 3.5195 2.5 3.944 2.858 163.0399245_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 4.7835 6.328 4.7525 3.528 5.0915 5.213 6.0015 3.9725 3.6085 2.9225 7.401 3.806 3.687 2.396 7.6535 4.8485 4.022 163.0405570_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 8.969 9.2465 8.3955 8.927 8.4505 8.0025 7.5535 8.1645 9.239 8.105 8.6605 8.619 8.1245 8.4045 8.979 8.479 8.0 163.0410747_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 5.3635 4.735 4.24 0.067 5.0255 4.215 3.4205 4.413 2.973 4.642 4.4185 3.8145 3.9575 5.149 4.6555 5.0625 4.2005 163.0421643_MZ C9H8O3 Un 1.0 None None None None Phenylpyruvic acid or m-Coumaric acid or 4-Hydroxycinnamic acid or 2-Hydroxycinnamic acid or Enol-phenylpyruvate 2-Oxo-3-phenylpropanoate; 2-Oxo-3-phenylpropanoic acid; 3-Phenyl-2-oxopropanoate; 3-Phenyl-2-oxopropanoic acid; 3-Phenylpyruvate; 3-Phenylpyruvic acid; alpha-Ketohydrocinnamate; alpha-Ketohydrocinnamic acid; b-Phenylpyruvate; b-Phenylpyruvic acid; beta-Phenylpyruvate; beta-Phenylpyruvic acid; Keto-Phenylpyruvate; Phenylpyroracemate; Phenylpyroracemic acid; Phenylpyruvate None None None 8.86 9.0425 8.0185 8.696 8.0675 7.9525 7.1445 7.841 8.863 8.0785 8.6375 8.291 7.9085 8.144 8.6915 8.236 7.6985 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 5.0045 6.172 5.155 5.7045 5.08 4.756 3.954 4.8515 5.8015 4.7845 5.4835 4.7975 4.8685 4.809 5.524 5.213 4.6 163.0472575_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 8.461 8.8415 7.811 8.2235 7.6935 7.6025 6.775 7.556 8.476 7.5945 8.304 7.8765 7.6315 7.875 8.35 7.968 7.6775 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 3.0395 2.988 3.418 4.052 1.3675 1.367 3.7645 4.0265 0.9535 3.287 3.2845 1.327 3.0315 2.361 3.681 163.0758782_MZ C10H12O2 Un 1.0 None None None None 2-Phenylbutyric acid or Benzenebutanoic acid or 3-Phenylbutyric acid or Isoeugenol or Eugenol (RS)-2-Phenylbutanoate; (RS)-2-Phenylbutanoic acid; 2-Phenylbutanoate; 2-Phenylbutanoic acid; 2-Phenylbutyrate; 2-Phenylbutyric acid; a-Ethyl-a-toluate; a-Ethyl-a-toluic acid; a-Ethylbenzeneacetate; a-Ethylbenzeneacetic acid; a-Ethylphenylacetate; a-Ethylphenylacetic acid; a-Phenylbutyrate; a-Phenylbutyric acid; alpha-Ethyl-alpha-toluate; alpha-Ethyl-alpha-toluic acid; alpha-Ethylbenzeneacetate; alpha-Ethylbenzeneacetic acid; alpha-Ethylphenylacetate; alpha-Ethylphenylacetic acid; alpha-Phenylbutyrate; alpha-Phenylbutyric acid None None None 10.8135 11.2155 10.074 10.796 10.437 10.2945 9.217 9.938 11.034 10.083 10.608 10.4815 9.921 10.498 10.605 10.3495 10.1425 163.1179724_MZ C10H12O2 Un 1.0 None None None None Putative assignment. 2-Phenylbutyric acid or Benzenebutanoic acid or 3-Phenylbutyric acid or Isoeugenol or Eugenol (RS)-2-Phenylbutanoate; (RS)-2-Phenylbutanoic acid; 2-Phenylbutanoate; 2-Phenylbutanoic acid; 2-Phenylbutyrate; 2-Phenylbutyric acid; a-Ethyl-a-toluate; a-Ethyl-a-toluic acid; a-Ethylbenzeneacetate; a-Ethylbenzeneacetic acid; a-Ethylphenylacetate; a-Ethylphenylacetic acid; a-Phenylbutyrate; a-Phenylbutyric acid; alpha-Ethyl-alpha-toluate; alpha-Ethyl-alpha-toluic acid; alpha-Ethylbenzeneacetate; alpha-Ethylbenzeneacetic acid; alpha-Ethylphenylacetate; alpha-Ethylphenylacetic acid; alpha-Phenylbutyrate; alpha-Phenylbutyric acid None None None 11.779 12.1405 11.208 11.995 10.7505 10.7745 9.847 10.8495 12.094 10.9685 10.957 11.448 10.6655 11.242 11.5895 11.115 10.8105 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 3.6945 4.2665 3.2755 4.3415 3.2985 3.008 2.9575 2.8035 4.179 3.4515 3.3125 3.594 2.633 3.1665 4.339 4.012 2.606 164.0567458_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 3.6335 1.0145 1.8275 1.4565 3.0175 3.194 2.2715 3.2485 2.569 3.1815 3.662 2.076 2.3535 4.6155 1.763 2.4225 3.9765 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 1.737 1.944 1.986 2.9885 2.1395 3.7595 1.907 2.856 2.96 2.3165 2.488 2.7065 2.5545 3.491 2.0385 1.5435 3.337 164.0712200_MZ C9H11NO2 Un 1.0 None None None None L-Phenylalanine or 3-Pyridinebutanoic acid or Benzocaine or Norsalsolinol (-)-beta-Phenylalanine; (L)-Phenylalanine; (S)-(-)-Phenylalanine; (S)-2-amino-3-phenylpropanoate; (S)-2-amino-3-phenylpropanoic acid; (S)-2-Amino-3-phenylpropionate; (S)-2-Amino-3-phenylpropionic acid; (S)-alpha-Amino-benzenepropanoate; (S)-alpha-Amino-benzenepropanoic acid; (S)-alpha-Amino-beta-phenylpropionate; (S)-alpha-Amino-beta-phenylpropionic acid; (S)-alpha-Aminobenzenepropanoate; (S)-alpha-Aminobenzenepropanoic acid; (S)-alpha-Aminohydrocinnamate; (S)-alpha-Aminohydrocinnamic acid; (S)-Phenylalanine; 3-Phenyl-L-alanine; alpha-Aminohydrocinnamate; alpha-Aminohydrocinnamic acid; beta-Phenyl-alpha-alanine; beta-Phenyl-L-alanine; beta-Phenylalanine; L-2-Amino-3-phenylpropionate; L-2-Amino-3-phenylpropionic acid; Phe; Phenyl-Alanine; Phenylalamine; Phenylalanine None None None 10.922 10.0795 10.8385 10.019 9.56 10.025 11.622 9.7895 10.406 9.856 12.162 9.827 9.454 10.8375 10.7755 10.606 10.444 164.0715448_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 4.685 4.1435 5.69 3.419 5.5235 1.965 4.689 4.454 1.1135 2.96 4.465 3.092 5.532 0.998 0.4705 5.023 164.0814764_MZ C9H11NO2 Un 1.0 None None None None L-Phenylalanine or 3-Pyridinebutanoic acid or Benzocaine or Norsalsolinol (-)-beta-Phenylalanine; (L)-Phenylalanine; (S)-(-)-Phenylalanine; (S)-2-amino-3-phenylpropanoate; (S)-2-amino-3-phenylpropanoic acid; (S)-2-Amino-3-phenylpropionate; (S)-2-Amino-3-phenylpropionic acid; (S)-alpha-Amino-benzenepropanoate; (S)-alpha-Amino-benzenepropanoic acid; (S)-alpha-Amino-beta-phenylpropionate; (S)-alpha-Amino-beta-phenylpropionic acid; (S)-alpha-Aminobenzenepropanoate; (S)-alpha-Aminobenzenepropanoic acid; (S)-alpha-Aminohydrocinnamate; (S)-alpha-Aminohydrocinnamic acid; (S)-Phenylalanine; 3-Phenyl-L-alanine; alpha-Aminohydrocinnamate; alpha-Aminohydrocinnamic acid; beta-Phenyl-alpha-alanine; beta-Phenyl-L-alanine; beta-Phenylalanine; L-2-Amino-3-phenylpropionate; L-2-Amino-3-phenylpropionic acid; Phe; Phenyl-Alanine; Phenylalamine; Phenylalanine None None None 4.609 2.579 3.804 2.032 5.9355 3.645 2.2085 6.212 4.076 3.594 3.658 4.5435 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 4.8655 5.098 4.812 4.59 4.059 3.636 4.599 4.5855 5.142 3.93 5.28 4.4755 3.585 4.6705 6.0215 4.391 4.574 165.0299404_MZ C5H10O6 Un 1.0 None None None None Arabinonic acid or Ribonic acid D-Ribonate; Ribonate; Ribonic acid None None None 3.931 3.551 2.8055 6.087 6.037 3.678 2.38 1.659 2.817 2.815 3.494 165.0413254_MZ C5H10O6 Un 1.0 None None None None Arabinonic acid or Ribonic acid D-Ribonate; Ribonate; Ribonic acid None None None 3.7735 4.0045 4.4295 1.9205 3.198 6.1435 4.699 5.2445 2.6985 3.646 4.967 2.517 4.2325 3.2045 4.685 4.6535 2.8405 165.0545294_MZ C5H10O6 Un 1.0 None None None None Arabinonic acid or Ribonic acid D-Ribonate; Ribonate; Ribonic acid None None None 4.58 5.291 4.146 2.855 4.961 5.115 4.559 3.7535 3.155 2.9785 7.1015 8.439 7.342 2.052 7.8075 4.796 165.0552649_MZ C5H10O6 Un 1.0 None None None None Arabinonic acid or Ribonic acid D-Ribonate; Ribonate; Ribonic acid None None None 7.739 8.3075 8.535 6.818 6.6635 6.84 7.923 8.6315 7.634 5.929 9.0235 8.583 8.311 7.125 11.5485 8.903 4.854 165.0553303_MZ C5H10O6 Un 1.0 None None None None Arabinonic acid or Ribonic acid D-Ribonate; Ribonate; Ribonic acid None None None 3.192 3.9125 2.093 1.517 3.0465 4.072 4.3385 4.2065 4.0795 4.484 7.1525 4.877 165.0898730_MZ C5H10O6 Un 1.0 None None None None Putative assignment. Arabinonic acid or Ribonic acid D-Ribonate; Ribonate; Ribonic acid None None None 0.856 3.145 1.468 3.439 1.119 1.0085 3.502 3.1185 2.872 165.0915341_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 5.091 4.2095 3.7665 2.2405 3.128 0.898 4.3125 4.0245 3.505 4.576 3.187 3.8055 2.2115 3.397 2.529 166.0172236_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 6.1065 6.052 5.694 5.965 3.2325 4.336 6.016 6.847 6.272 3.5265 5.6215 7.1675 4.404 6.1765 8.862 5.432 5.102 166.0518796_MZ C4H9NO4S Un 1.0 None None None None Putative assignment. Homocysteinesulfinic acid, is involved in many metabolic pathways including trans-sulfuration in cysteine synthesis, re-methylation in methionine synthesis,. trans-methylation of DNA, proteins, and lipids, and biosynthesis of small hormonal and neuronal signaling molecules. 2-Amino-4-sulfino-Butanoate; 2-Amino-4-sulfino-Butanoic acid; 2-Amino-4-sulfino-Butyric acid; 2-Amino-4-sulfinobutyric acid None None None 5.341 7.1225 6.6155 5.644 6.1165 2.675 5.478 5.7 4.129 3.5275 7.0585 4.8365 5.822 3.831 4.8235 6.039 3.2155 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 4.601 4.583 3.728 5.148 4.318 4.5845 3.6065 3.9915 4.4885 5.5225 5.865 3.8505 5.81 6.109 3.6555 4.602 6.17 166.0738369_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 9.755 9.684 9.8355 9.791 8.6645 10.0095 8.311 8.9335 10.2905 9.2065 8.9585 9.52 9.9265 9.245 9.1665 9.5825 8.087 166.0867819_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 5.788 7.405 5.307 5.8585 7.0235 5.427 4.754 5.705 5.0675 4.6605 6.3565 4.4365 6.3965 4.934 7.1735 6.3085 4.665 166.0872690_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 15.5795 14.7595 15.033 15.2765 13.6895 14.4665 14.5055 13.7955 15.395 14.475 15.275 14.872 13.8825 15.462 13.911 14.946 14.2425 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 6.075 3.99 6.898 6.645 4.3595 3.909 6.954 5.042 6.761 5.6175 6.5305 5.4035 5.8515 6.981 6.115 7.179 5.248 166.0876173_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 4.9175 6.286 4.652 5.4765 6.604 6.4915 5.4595 6.376 5.313 6.4435 6.3745 5.4495 6.305 5.7255 6.371 6.232 6.746 166.0876766_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 4.1235 7.8465 5.7935 6.4185 7.1755 4.8185 4.342 5.4795 7.31 4.412 6.599 4.808 6.424 4.025 7.4555 6.7015 4.342 166.0880295_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 4.613 5.644 4.662 5.112 5.22 5.793 4.793 4.2655 4.842 4.8005 5.3595 3.9895 5.195 4.5735 5.5075 4.97 5.844 167.0209987_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 4.885 4.9245 4.6805 4.723 5.332 5.1175 6.584 4.352 4.1835 2.6475 7.0545 3.876 5.0105 5.2525 5.724 5.236 7.67 167.0471383_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 3.991 2.06 4.982 2.473 4.559 5.2535 6.576 4.234 2.616 3.871 3.327 2.674 4.427 3.07 167.0585475_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 6.98 6.886 6.871 6.458 4.823 8.5765 5.994 7.0415 6.3995 5.9275 6.413 6.4935 6.4005 6.2805 5.83 7.272 4.947 167.1056734_MZ C10H16O2 Un 1.0 None None None None Polyunsaturated fatty acids such as arachidonate and linoeate, while essential to health maintenance, are subject to random peroxidation by ambient oxygen, resulting in fragmented and reactive decomposition products. One prominent autoxidation product of either trilinolein or arachidonic acid is trans-4,5-epoxy-2(E)-decenal. This aldehyde is responsible for a pungent metallic flavor of decomposed lipids, with a detection threshold of 1.5 pg/l in air.1 trans-4,5-epoxy-2(E)-Decenal also reacts with nucleophiles (lysine amino groups) on proteins, leading to loss of cell function and viability.2 This reactive aldehyde is therefore a useful tool in elucidating the effects of peroxidative damage in experimental models. 4; 5-EDE; 4; 5-Epoxy-2(E)-decenal; 4; 5-Epoxy-2-decenal None None None 7.4245 7.758 6.6145 7.6845 6.9095 6.7265 5.7475 6.227 7.6485 6.5635 7.0965 6.853 6.1805 7.102 7.134 6.69 6.321 167.1424263_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 4.328 2.2985 0.839 3.4045 3.393 2.856 4.335 3.583 3.71 3.649 3.325 1.8445 1.048 3.379 3.8635 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 4.347 3.304 2.0105 4.144 5.0535 3.989 3.383 3.5695 3.5505 4.6875 2.8585 2.44 2.678 3.92 4.667 3.1625 3.3395 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 4.914 6.4 7.2845 6.8565 4.435 4.897 6.7645 6.0295 7.027 4.9725 5.9225 7.1665 4.718 5.139 5.0655 7.064 4.523 168.0654816_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 7.0655 3.5665 7.0975 5.848 6.5965 7.058 7.912 6.524 5.919 5.8435 7.646 6.8345 6.0045 6.707 5.9155 6.246 6.1925 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 6.204 4.606 3.596 4.529 4.103 5.8325 2.653 2.763 5.1875 4.3095 4.6105 4.953 2.834 3.518 5.3005 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 5.333 3.395 2.158 5.4695 5.9475 5.077 5.1485 2.8215 4.915 5.218 3.294 5.076 2.8985 5.566 1.476 168.0668129_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 5.43 4.286 4.6555 5.692 4.7885 5.559 5.0285 5.048 5.01 4.23 6.08 5.0045 5.802 5.832 5.2165 5.3675 6.506 168.1127397_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 3.001 0.976 5.719 2.673 3.856 7.7375 3.301 1.0315 1.183 0.692 1.477 7.6495 5.2205 5.9925 0.053 7.9275 2.0035 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 0.339 0.077 4.884 0.6495 0.324 4.013 0.531 0.0855 0.033 5.5735 0.094 0.669 0.4325 3.5405 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 6.53 6.5415 6.5955 7.261 6.9965 6.8865 7.0245 5.984 5.3125 4.4235 7.548 5.684 6.808 7.0085 6.453 7.3315 8.841 170.0615809_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 7.512 6.727 7.563 7.726 5.5615 6.545 6.9575 6.172 8.095 7.1935 7.1885 6.5245 6.457 7.734 6.535 7.532 6.2435 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 3.252 4.311 3.1595 3.537 4.712 3.788 4.13 3.851 3.069 3.137 4.0025 3.366 1.962 2.193 170.0814012_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 4.3955 3.9445 1.617 1.6785 2.6915 1.8915 3.261 2.945 0.852 2.558 171.0660839_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 3.0605 3.1495 1.745 3.0535 1.422 3.907 4.7285 1.989 3.9435 4.179 2.998 4.853 171.0748319_MZ C10H20O2_circa Un 1.0 None None None None Provisional assignment. Capric acid is a member of the series of fatty acids found in oils and animal fats. The names of Caproic, Caprylic, and Capric acids are all derived from the word caper (Latin: 'goat'). These are colorless light yellowish transparent oily liquids with unconfortable smells. These are used in organic synthesis, manufacture of perfume, medicine, lubricating grease, rubber and dye.(ChemicalLAND21). 1-Nonanecarboxylate; 1-Nonanecarboxylic acid; Caprate; Capric acid; Caprinate; Caprinic acid; Caprynate; Caprynic acid; Decoate; Decoic acid; Decylate; Decylic acid; Emery 659; Lunac 10-95; Lunac 10-98; N-Caprate; N-Capric acid; N-Decanoate; N-Decanoic acid; N-Decoate; N-Decoic acid; N-Decylate; N-Decylic acid; Prifac 2906; Prifac 296 None None None 5.9465 6.269 5.134 4.929 3.0 1.883 4.897 3.787 5.4975 5.0115 5.656 5.2505 5.061 5.35 2.03 5.597 3.8385 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 2.658 2.599 4.5125 3.419 171.1025372_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 7.269 7.3415 6.6355 7.3525 7.214 6.683 6.0005 5.9675 7.435 6.966 7.1005 7.232 6.7585 6.859 7.3605 6.854 6.787 171.1025757_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 5.2165 6.3055 5.354 5.404 5.7975 5.4115 4.645 5.04 5.12 5.2835 5.8075 5.003 5.1405 5.568 5.8865 5.4035 5.0695 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 3.377 3.552 1.545 1.095 2.077 3.235 3.6745 2.537 1.863 2.438 1.617 1.161 3.9 171.1390519_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 4.8885 5.381 4.85 5.15 4.1065 3.4525 4.4885 3.9665 4.9925 5.103 5.911 4.4435 3.4145 4.0785 6.073 4.2535 4.602 171.1502268_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 2.544 0.121 2.383 2.6655 3.992 3.633 1.779 172.0623060_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 4.6295 4.636 2.904 4.551 5.818 4.9855 3.835 2.193 5.7125 3.241 3.1795 4.5535 5.126 173.0095056_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 8.2825 7.902 7.052 6.9825 7.724 6.481 5.4935 7.2785 7.4825 7.4125 7.522 6.761 6.9615 7.7825 7.173 7.435 7.1275 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 10.2315 10.5735 9.603 10.38 9.2185 9.1145 8.4775 9.329 10.5545 9.3895 9.387 9.802 9.1445 9.5505 9.977 9.504 9.2515 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 2.627 7.6005 1.78 3.186 4.0755 3.0425 4.083 173.0818046_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 4.725 3.591 4.3655 3.65 3.436 3.66 3.961 2.6415 2.8155 2.191 5.081 3.207 2.886 3.765 5.152 3.5815 4.064 173.0932975_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 6.226 5.2095 3.8615 1.0415 6.701 4.39 8.73 3.136 3.1535 2.844 173.1183565_MZ C6H14N4O2 Un 1.0 None None None None L-Arginine or D-Arginine (S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoate; (S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoic acid; (S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoate; (S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoic acid; 2-Amino-5-guanidinovalerate; 2-Amino-5-guanidinovaleric acid; 5-[(Aminoiminomethyl)amino]-L-Norvaline; Arginine; L-(+)-Arginine; L-a-Amino-D-guanidinovalerate; L-a-Amino-D-guanidinovaleric acid; L-alpha-Amino-delta-guanidinovalerate; L-alpha-Amino-delta-guanidinovaleric acid; N5-(aminoiminomethyl)-L-Ornithine None None None 2.057 2.032 1.863 2.994 3.383 1.451 1.019 1.741 3.986 1.487 4.38 173.1294578_MZ C6H14N4O2 Un 1.0 None None None None Putative assignment. L-Arginine or D-Arginine (S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoate; (S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoic acid; (S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoate; (S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoic acid; 2-Amino-5-guanidinovalerate; 2-Amino-5-guanidinovaleric acid; 5-[(Aminoiminomethyl)amino]-L-Norvaline; Arginine; L-(+)-Arginine; L-a-Amino-D-guanidinovalerate; L-a-Amino-D-guanidinovaleric acid; L-alpha-Amino-delta-guanidinovalerate; L-alpha-Amino-delta-guanidinovaleric acid; N5-(aminoiminomethyl)-L-Ornithine None None None 5.703 5.191 0.006 0.621 5.172 5.741 4.158 2.485 9.387 173.1658639_MZ C6H14N4O2_circa Un 1.0 None None None None Provisional 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 6.579 3.848 6.523 6.688 174.0407921_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 4.404 4.4255 4.474 4.549 5.769 7.5165 2.5745 5.556 3.891 3.7605 7.8545 3.3495 5.7715 6.612 6.914 3.904 7.0065 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 1.053 0.244 1.2645 0.004 1.3 0.389 0.764 174.0794620_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 7.4575 6.6285 7.4855 5.9715 7.129 8.949 7.7535 6.964 6.373 6.2715 8.667 7.3685 6.5035 7.0345 7.073 5.7115 6.3705 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 5.675 5.9595 3.3725 5.596 4.485 6.6265 5.198 2.4305 4.103 3.7285 5.8555 4.0195 4.69 5.001 5.3525 8.091 3.552 174.1245547_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 4.855 4.328 3.918 3.8025 3.301 6.128 2.8455 4.091 3.873 4.0185 3.087 2.176 3.7495 3.4885 6.697 4.593 174.1500264_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 6.0565 4.369 3.086 4.093 3.406 4.8895 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 5.968 6.2535 5.8145 5.383 5.6235 5.1125 5.805 5.572 5.889 5.101 6.8025 5.2225 5.166 5.3775 6.9125 5.439 5.485 174.9561425_MZ C6H8O6_circa Un 1.0 None None None None Provisional assignment. Ascorbic acid or D-Glucurono-6,3-lactone D-Glucurone; D-Glucuronic acid; D-Glucuronic acid lactone (van); D-Glucurono-3; 6-lactone; D-Glucuronolactone; Dicurone; Glucofuranurono-6; 3-lactone; Glucoxy; Glucurolactone; Glucuron; Glucurone; Glucuronic acid lactone; Glucuronolactone (van); Glucuronosan; Gluronsan; Glycurone; Guronsan (van); Reulatt S.S. None None None 6.1985 6.4565 6.0145 5.637 6.4145 5.315 6.3265 5.878 6.2865 5.356 7.366 5.244 5.5885 5.531 7.353 5.804 6.137 174.9786134_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 7.3895 7.7495 6.568 6.9845 7.5325 6.313 6.2925 6.589 8.103 7.0235 7.605 7.2065 7.115 6.318 8.113 7.104 6.945 174.9799882_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 6.6085 6.771 6.0735 6.3395 6.104 5.8425 5.6735 5.304 6.7205 5.733 6.37 5.598 5.699 5.8185 6.7415 6.0005 5.9485 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 9.855 9.408 8.6285 9.356 8.8595 9.1125 8.084 8.494 9.7865 8.103 9.356 9.0865 9.1135 9.4155 9.656 8.7955 8.893 175.0484045_MZ C6H8O6 Un 1.0 None None None None Putative assignment. Ascorbic acid or D-Glucurono-6,3-lactone D-Glucurone; D-Glucuronic acid; D-Glucuronic acid lactone (van); D-Glucurono-3; 6-lactone; D-Glucuronolactone; Dicurone; Glucofuranurono-6; 3-lactone; Glucoxy; Glucurolactone; Glucuron; Glucurone; Glucuronic acid lactone; Glucuronolactone (van); Glucuronosan; Gluronsan; Glycurone; Guronsan (van); Reulatt S.S. None None None 4.6835 7.815 3.283 6.94 3.187 2.2705 2.9115 5.287 5.138 5.287 1.4485 1.7035 3.986 5.724 1.885 3.009 3.146 175.0888991_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 4.3255 4.97 5.341 1.669 5.235 4.302 2.107 7.0085 4.492 4.162 5.832 2.331 5.512 3.5525 3.1785 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 3.451 3.6535 4.0675 4.343 3.0255 2.1825 4.939 4.2245 4.0055 2.5695 5.2335 6.0455 2.045 1.89 3.376 2.059 1.255 175.5951763_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 7.327 4.173 10.1095 7.984 5.187 10.554 176.0710491_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 3.9625 4.9485 5.3085 3.672 4.025 2.863 3.7955 4.68 2.8455 5.3245 5.415 5.314 6.2005 4.579 6.1965 3.649 4.175 177.0403348_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 5.874 6.218 5.6725 4.004 5.795 7.098 7.5095 6.191 4.3305 4.1085 8.429 5.251 4.8235 5.5965 5.802 5.217 6.1785 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 3.806 4.027 4.017 5.2425 2.751 4.428 4.2905 3.4965 3.991 2.383 3.0005 3.371 3.449 4.3625 4.3355 3.478 177.0545736_MZ C11H14O2 Un 1.0 None None None None Putative assignment. 5-Phenylvaleric acid is a Pentanoic acid of bacterial origin, occasionally found in human biofluids. (PMID 9389332). 5-Phenyl Valeric acid; 5-Phenyl-pentanoate; 5-Phenyl-pentanoic acid; 5-Phenylpentanoate; 5-Phenylpentanoic acid; 5-Phenylvalerate; 5-Phenzylvaleric acid; Benzenepentanoate; Benzenepentanoic acid; Phenylpentanoate; Phenylpentanoic acid; Phenylvaleric acid None None None 9.2175 10.5485 8.748 9.045 9.574 9.0145 9.664 9.0685 8.2975 7.995 10.1405 9.9265 8.733 7.6425 10.231 8.787 7.897 177.0875722_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 5.0405 3.962 4.9905 5.1295 4.3035 3.4625 2.9255 2.631 4.023 5.082 1.809 3.416 4.374 1.222 4.445 2.7215 2.93 177.0915773_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 2.672 2.413 3.4875 3.014 4.19 2.892 4.6935 3.745 3.821 177.1281699_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 0.025 0.918 1.808 0.001 177.1621800_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 2.752 0.51 3.202 3.941 4.351 3.798 2.646 0.269 177.1634426_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 7.653 7.475 7.15 7.008 7.5315 6.9975 6.32 6.7035 7.8425 7.3045 7.6215 6.9795 7.155 6.795 7.635 7.5015 6.7195 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 6.025 4.99 3.93 5.2475 5.0055 4.724 4.516 5.9855 2.821 3.659 4.6995 5.839 5.9265 5.8555 5.663 4.7045 3.9265 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 4.779 2.7175 4.32 5.078 5.225 3.7295 5.462 3.362 2.865 3.763 4.164 3.556 178.0859684_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 3.7035 4.1075 4.782 5.968 5.4915 6.174 5.627 5.5635 3.165 5.727 4.5505 7.8145 3.726 3.452 4.724 4.203 4.4855 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 4.691 1.948 4.076 4.0815 6.469 4.539 5.939 5.941 4.6505 4.47 5.3015 3.632 179.0717637_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 4.254 4.399 4.211 4.2725 4.161 2.456 1.174 2.951 2.9965 2.2995 2.758 2.852 1.708 0.494 179.1071324_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 4.085 5.293 3.362 3.754 2.6265 3.8235 3.031 2.1295 2.514 3.8765 4.4165 3.1765 2.626 2.832 4.085 4.2165 2.97 179.1420826_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 2.455 6.025 5.424 3.369 3.6475 6.518 3.8425 5.0675 5.058 3.882 6.217 5.116 5.6655 2.255 6.207 6.24 1.81 180.0664694_MZ C9H11NO3 Un 1.0 None None None None L-Tyrosine or 4-Hydroxy-4-(3-pyridyl)-butanoic acid or L-Threo-3-Phenylserine or Beta-Tyrosine or o-Tyrosine (-)-a-Amino-p-hydroxyhydrocinnamate; (-)-a-Amino-p-hydroxyhydrocinnamic acid; (-)-alpha-Amino-p-hydroxyhydrocinnamate; (-)-alpha-Amino-p-hydroxyhydrocinnamic acid; (S)-(-)-Tyrosine; (S)-2-Amino-3-(p-hydroxyphenyl)propionate; (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid; (S)-3-(p-Hydroxyphenyl)alanine; (S)-a-amino-4-hydroxy-Benzenepropanoate; (S)-a-amino-4-hydroxy-Benzenepropanoic acid; (S)-a-Amino-4-hydroxybenzenepropanoate; (S)-a-Amino-4-hydroxybenzenepropanoic acid; (S)-alpha-amino-4-hydroxy-Benzenepropanoate; (S)-alpha-amino-4-hydroxy-Benzenepropanoic acid; (S)-alpha-Amino-4-hydroxybenzenepropanoate; (S)-alpha-Amino-4-hydroxybenzenepropanoic acid; (S)-Tyrosine; 2-Amino-3-(4-hydroxyphen yl)-2-amino-3-(4-hydroxyphenyl)-Propanoate; 2-Amino-3-(4-hydroxyphen yl)-2-amino-3-(4-hydroxyphenyl)-Propanoic acid; 3-(4-Hydroxyphenyl)-L-alanine; 4-Hydroxy-L-Phenylalanine; Benzenepropanoate; Benzenepropanoic acid; L-p-Tyrosine; L-Tyrosine; p-Tyrosine; Tyr; Tyrosine None None None 9.711 8.8585 8.9065 9.1475 8.0495 8.4845 10.325 7.927 8.6095 8.914 10.653 8.0025 7.9595 8.4685 9.1655 8.6555 9.026 180.0665298_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 3.127 3.1345 2.027 4.212 2.146 6.0975 3.877 5.6375 3.042 1.964 1.934 7.065 2.337 180.0667750_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 2.514 3.12 1.453 1.659 4.28 5.48 3.094 4.361 2.192 5.997 180.1019243_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 5.839 7.157 1.939 6.47 5.765 3.647 5.7445 5.576 4.47 6.375 4.0275 6.9835 2.5775 2.739 180.1021257_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 9.4875 10.889 9.068 9.8935 10.613 8.3485 8.7815 9.456 8.7475 9.33 10.508 8.726 10.073 9.366 10.3765 10.124 9.752 180.1026721_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 8.8715 9.327 8.328 8.6355 9.1895 8.6625 8.3035 8.615 8.5915 8.8195 9.194 8.357 8.866 9.082 9.319 8.987 9.0085 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 9.2265 10.3785 7.648 7.8595 10.3075 8.802 8.4595 9.6415 8.721 9.235 9.8575 8.3215 8.9845 9.6465 8.8765 9.1785 9.463 181.0497880_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 2.115 1.894 2.202 2.926 2.245 4.5945 5.043 4.053 5.5105 181.0507245_MZ C9H10O4 Un 1.0 None None None None Homovanillic acid or Isohomovanillic acid or 3,4-Dihydroxyhydrocinnamic acid or Hydroxyphenyllactic acid or 3-(3-hydroxyphenyl)-3-hydroxypropanoic acid or 3-Methoxy-4-hydroxyphenylglycolaldehyde (4-Hydroxy-3-methoxyphenyl)acetate; (4-Hydroxy-3-methoxyphenyl)acetic acid; 3-Methoxy-4-hydroxy-phenylacetic acid; 3-Methoxy-4-hydroxyphenylacetate; 3-Methoxy-4-hydroxyphenylacetic acid; 4-hydroxy 3-methoxyphenylacetic acid; 4-Hydroxy-3-methoxybenzeneacetate; 4-Hydroxy-3-methoxybenzeneacetic acid; 4-Hydroxy-3-methoxyphenylacetic acid; Homovanilate; Homovanilic acid; Homovanillate; Homovanillinic acid; Vanilacetate; Vanilacetic acid None None None 2.152 3.4265 4.01 2.232 8.548 3.77 2.288 4.2235 1.644 5.289 4.8815 2.813 5.781 4.967 1.884 2.301 181.1195693_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 0.477 0.866 0.347 4.369 2.6905 3.0605 0.9415 1.778 1.996 5.175 2.6295 0.031 3.1745 3.6725 2.8305 2.49 2.492 181.1213769_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 0.523 1.3865 1.873 2.0865 1.679 2.21 1.168 0.4645 0.037 2.0225 1.413 3.118 0.4185 1.821 181.1338108_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 5.507 4.223 3.458 3.951 4.54 4.322 4.653 182.0302081_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 3.9705 2.2005 2.6 1.838 3.746 3.837 4.8755 2.6955 1.658 3.441 4.443 3.2725 2.9825 4.4065 2.136 2.2045 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 5.25 4.3425 4.933 4.6735 4.4945 3.599 4.8725 4.9295 3.847 4.651 6.543 4.221 4.4805 3.98 5.728 3.1605 4.261 182.0788114_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 7.2795 6.463 5.946 6.063 6.439 6.338 5.0045 5.2295 5.013 7.433 5.44 6.7025 7.1945 5.5075 6.7275 6.8675 182.0798572_MZ C8H9NO4 Un 1.0 None None None None Putative assignment. 4-Pyridoxic acid is the catabolic product of vitamin B6 (also known as pyridoxine, pyridoxal and pyradoxamine) which is excreted in the urine. Urinary levels of 4-pyridoxic acid are lower in females than in males and will be reduced in persons with riboflavin deficiency. 4-Pyridoxic acid is formed by the action of aldehyde oxidase I (an endogenous enzyme) and by microbial enzymes (pyridoxal 4-dehydrogenase), an NAD-dependent aldehyde dehydrogenase. 4-pyridoxic acid can be further broken down by the gut microflora via 4-pyridoxic acid dehydrogenase. This enzyme catalyzes the four electron oxidation of 4-pyridoxic acid to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate, using nicotinamide adenine dinucleotide as a cofactor. 2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinate; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure; 4-Pyridoxate; 4-Pyridoxinate; 4-Pyridoxinecarboxylate; 4-Pyridoxinecarboxylic acid; 4-Pyridoxinic acid; 4-Pyridoxinsaeure; 4-Pyridoxylate; 4-Pyridoxylic acid None None None 4.854 5.013 3.739 2.49 2.181 4.2325 7.271 5.465 1.693 5.238 4.595 2.386 182.0811393_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 9.365 7.857 7.075 5.634 6.1705 5.533 7.9355 8.379 5.537 6.356 9.635 8.895 6.095 5.0445 9.573 7.356 5.427 182.0820295_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 8.136 7.226 6.4315 6.306 8.6335 8.7655 7.2445 8.137 5.844 8.337 8.9325 6.3085 7.909 9.618 7.1475 7.421 8.884 182.0821877_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 15.147 14.32 14.819 14.8455 13.4655 14.1565 14.249 13.4065 15.1675 14.061 15.0015 14.564 13.604 15.2545 13.421 14.5695 13.863 182.0824478_MZ C8H9NO4 Un 1.0 None None None None Putative assignment. 4-Pyridoxic acid is the catabolic product of vitamin B6 (also known as pyridoxine, pyridoxal and pyradoxamine) which is excreted in the urine. Urinary levels of 4-pyridoxic acid are lower in females than in males and will be reduced in persons with riboflavin deficiency. 4-Pyridoxic acid is formed by the action of aldehyde oxidase I (an endogenous enzyme) and by microbial enzymes (pyridoxal 4-dehydrogenase), an NAD-dependent aldehyde dehydrogenase. 4-pyridoxic acid can be further broken down by the gut microflora via 4-pyridoxic acid dehydrogenase. This enzyme catalyzes the four electron oxidation of 4-pyridoxic acid to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate, using nicotinamide adenine dinucleotide as a cofactor. 2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinate; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure; 4-Pyridoxate; 4-Pyridoxinate; 4-Pyridoxinecarboxylate; 4-Pyridoxinecarboxylic acid; 4-Pyridoxinic acid; 4-Pyridoxinsaeure; 4-Pyridoxylate; 4-Pyridoxylic acid None None None 4.0605 3.5415 3.902 3.5795 4.5635 5.028 2.626 4.598 4.279 2.3315 6.052 4.724 5.258 5.1965 5.0615 2.825 4.897 182.0825389_MZ C8H9NO4 Un 1.0 None None None None Putative assignment. 4-Pyridoxic acid is the catabolic product of vitamin B6 (also known as pyridoxine, pyridoxal and pyradoxamine) which is excreted in the urine. Urinary levels of 4-pyridoxic acid are lower in females than in males and will be reduced in persons with riboflavin deficiency. 4-Pyridoxic acid is formed by the action of aldehyde oxidase I (an endogenous enzyme) and by microbial enzymes (pyridoxal 4-dehydrogenase), an NAD-dependent aldehyde dehydrogenase. 4-pyridoxic acid can be further broken down by the gut microflora via 4-pyridoxic acid dehydrogenase. This enzyme catalyzes the four electron oxidation of 4-pyridoxic acid to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate, using nicotinamide adenine dinucleotide as a cofactor. 2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinate; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure; 4-Pyridoxate; 4-Pyridoxinate; 4-Pyridoxinecarboxylate; 4-Pyridoxinecarboxylic acid; 4-Pyridoxinic acid; 4-Pyridoxinsaeure; 4-Pyridoxylate; 4-Pyridoxylic acid None None None 9.3185 8.513 7.445 7.412 9.1825 10.948 7.9765 9.1345 9.1935 9.446 9.954 8.954 9.0145 10.477 8.0265 8.29 10.004 182.0830705_MZ C8H9NO4 Un 1.0 None None None None Putative assignment. 4-Pyridoxic acid is the catabolic product of vitamin B6 (also known as pyridoxine, pyridoxal and pyradoxamine) which is excreted in the urine. Urinary levels of 4-pyridoxic acid are lower in females than in males and will be reduced in persons with riboflavin deficiency. 4-Pyridoxic acid is formed by the action of aldehyde oxidase I (an endogenous enzyme) and by microbial enzymes (pyridoxal 4-dehydrogenase), an NAD-dependent aldehyde dehydrogenase. 4-pyridoxic acid can be further broken down by the gut microflora via 4-pyridoxic acid dehydrogenase. This enzyme catalyzes the four electron oxidation of 4-pyridoxic acid to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate, using nicotinamide adenine dinucleotide as a cofactor. 2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinate; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure; 4-Pyridoxate; 4-Pyridoxinate; 4-Pyridoxinecarboxylate; 4-Pyridoxinecarboxylic acid; 4-Pyridoxinic acid; 4-Pyridoxinsaeure; 4-Pyridoxylate; 4-Pyridoxylic acid None None None 4.557 4.6345 5.1975 4.8335 4.3785 4.457 3.533 4.994 5.183 4.317 4.449 5.4245 4.9165 5.109 5.191 182.1286758_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 0.007 0.437 4.1095 0.323 2.532 0.808 2.389 0.22 0.263 4.357 4.7 0.555 5.657 0.8915 182.1911941_MZ C8H9NO4_circa Un 1.0 None None None None Provisional assignment. 4-Pyridoxic acid is the catabolic product of vitamin B6 (also known as pyridoxine, pyridoxal and pyradoxamine) which is excreted in the urine. Urinary levels of 4-pyridoxic acid are lower in females than in males and will be reduced in persons with riboflavin deficiency. 4-Pyridoxic acid is formed by the action of aldehyde oxidase I (an endogenous enzyme) and by microbial enzymes (pyridoxal 4-dehydrogenase), an NAD-dependent aldehyde dehydrogenase. 4-pyridoxic acid can be further broken down by the gut microflora via 4-pyridoxic acid dehydrogenase. This enzyme catalyzes the four electron oxidation of 4-pyridoxic acid to 3-hydroxy-2-methylpyridine-4,5-dicarboxylate, using nicotinamide adenine dinucleotide as a cofactor. 2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methyl-Isonicotinic acid; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinate; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinate; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinic acid; 3-Hydroxy-5-hydroxymethyl-2-methyl-isonicotinsaeure; 4-Pyridoxate; 4-Pyridoxinate; 4-Pyridoxinecarboxylate; 4-Pyridoxinecarboxylic acid; 4-Pyridoxinic acid; 4-Pyridoxinsaeure; 4-Pyridoxylate; 4-Pyridoxylic acid None None None 6.5285 7.3185 6.1675 6.45 6.207 6.1325 5.5135 5.806 6.8335 5.7485 6.615 6.0715 6.069 6.2715 6.906 6.53 5.6585 183.0528218_MZ C9H12O4_or_C5H15NO4P Un 1.0 None None None None Vanylglycol or Phosphorylcholine Choline phosphate; N-Trimethyl-2-aminoethylphosphonate; O-Phosphocholine; Phosphocholine; Phosphoryl-choline None None None 3.494 4.819 6.3835 3.9465 4.944 3.81 3.1435 4.7505 5.766 4.3725 4.058 4.735 4.995 4.92 4.502 5.5485 2.4795 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 7.942 7.9815 7.113 7.705 7.405 6.7625 6.47 6.8235 7.9595 7.2505 7.554 7.1015 7.047 6.884 7.91 7.294 6.664 184.0294062_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 7.116 7.2265 5.754 5.9545 6.418 5.897 5.5645 5.595 6.489 6.2105 6.866 5.902 5.893 6.0525 6.3185 6.006 6.3275 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 3.594 4.221 4.626 2.765 3.4645 5.1055 1.915 4.131 3.734 3.287 6.791 3.501 2.306 184.0614133_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 1.8715 5.3825 5.766 4.925 5.3345 4.472 5.9385 5.0675 4.727 4.7985 3.292 4.829 4.1545 3.4535 4.5105 5.401 2.992 184.0615712_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 2.186 3.517 2.486 2.941 3.784 3.6 4.462 3.932 3.116 2.2375 5.692 2.472 4.1245 4.4065 4.91 3.6335 4.668 184.0616043_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 2.159 2.747 5.644 3.5295 3.675 2.975 5.461 3.8765 3.696 2.219 4.4485 2.4355 4.163 4.07 4.4845 4.6935 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 8.0935 7.58 7.203 7.854 7.9055 8.17 5.943 7.5065 8.352 6.705 8.159 8.1565 8.5725 8.7305 7.7215 6.386 8.389 184.0972754_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 5.337 5.257 5.683 4.866 6.3325 7.09 5.048 4.267 2.2355 4.8135 6.6025 0.122 5.1155 5.498 4.2185 4.8145 6.2045 184.0982132_MZ C9H15NO3 Un 1.0 None None None None Pseudoecgonine or Ecgonine (+)-Pseudoecgonine; (2S; 3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate; (2S; 3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid; D-Pseudoecgonine; D-Psi-Ecgonine; delta-Pseudoecgonine; delta-Psi-Ecgonine; Pseudo-ecgonine; Pseudoecgonine None None None 4.395 4.0305 2.579 3.422 4.479 4.054 4.473 3.359 2.074 3.2585 5.589 2.0715 4.789 5.866 4.5395 2.8825 5.512 185.0873007_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 4.762 4.8605 2.263 3.0365 3.0695 6.537 3.983 5.938 4.134 4.8935 4.0385 2.2995 185.1161891_MZ C10H18O3 Un 1.0 None None None None In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxodecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxodecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). 0 None None None 10.5035 10.875 9.6105 10.5635 9.9705 9.819 8.7095 9.4895 10.8045 9.544 10.2555 10.087 9.679 9.969 10.141 9.8745 9.8155 185.1163507_MZ C10H18O3 Un 1.0 None None None None In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxodecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxodecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). 0 None None None 10.0685 10.2715 9.4255 10.1865 9.603 9.0775 8.5715 9.014 10.1995 9.22 9.866 9.586 9.075 9.4075 10.0905 9.5685 9.118 185.1510920_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 5.6305 5.0365 4.5245 5.2125 5.5425 4.788 4.688 5.019 4.6445 5.1395 5.1815 4.855 4.7005 4.704 5.9215 5.018 4.676 185.1656282_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 4.813 1.702 2.012 6.886 8.016 186.0409548_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 3.6185 2.542 4.673 3.325 6.1045 4.695 6.6945 3.958 2.47 5.2115 3.714 1.999 186.0775682_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 4.19 6.159 7.1 8.2095 6.8965 6.0535 6.938 4.867 6.766 6.697 6.6955 8.31 6.445 7.0675 4.857 7.416 7.3885 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 2.086 2.121 1.432 2.963 4.353 2.64 1.1395 4.235 4.043 3.191 0.531 1.6725 1.6595 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 1.714 2.116 0.38 0.101 1.3405 3.451 2.681 0.09 1.4 1.239 186.1136937_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 7.5115 6.7735 6.204 7.519 7.5005 5.87 5.8325 6.0405 5.8215 6.5645 7.768 5.3525 8.0785 8.956 6.791 6.195 8.2875 186.9720304_MZ C7H8O4S Un 1.0 None None None None Putative assignment. p-Cresol sulfate is a microbial metabolite that is found in urine and likely derives from secondary metabolism of p-cresol. It appears to be elevated in the urine of individuals with progressive multiple sclerosis (PMID: 10775436). p-Cresol sulfate is the major component of urinary MBPLM (myelin basic protein-like material). p-Cresol sulfate is a small protein-bound molecule that is poorly cleared with dialysis and is often considered to be a uremic toxin. Uremic toxins include low-molecular-weight compounds such as indoxyl sulfate, p-cresol sulfate, 3-carboxy-4-methyl-5-propyl-2-furanpropionic acid and asymmetric dimethylarginine (PMID: 18941347). It has also been linked to cardiovascular disease and oxidative injury. 4-Cresol sulfate; 4-Cresol sulphate; Mono(4-methylphenyl) Sulfate; p-Cresol sulfate; p-Cresol sulphate; p-Cresyl sulfate; p-Cresyl sulphate; p-Cresyl-sulfate; p-Cresyl-sulphate; p-Cresylsulfate; p-Cresylsulphate; p-Tolyl sulfate (6CI; 7CI); p-Tolyl sulphate (6CI; 7CI); Para-Cresol sulfate; Para-Cresol sulphate; Sulfuric acid mono(p-tolyl) ester (8CI) None None None 4.7995 6.0205 7.831 4.935 6.689 6.463 6.012 6.442 8.711 5.2955 4.2345 7.328 6.0615 7.909 6.2555 7.6855 2.779 187.0244341_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 6.7215 5.3245 5.4335 5.117 5.046 3.977 2.1055 4.686 5.7905 5.202 6.123 4.617 5.3525 6.039 5.3585 5.327 4.6685 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 7.4015 6.078 6.652 6.2685 6.0535 5.7065 4.5915 6.0595 5.132 6.487 6.2095 5.9455 5.971 6.4185 5.774 6.839 6.0 187.0655248_MZ C7H12N2O4 Un 1.0 None None None None N-Acetylglutamine or L-glycyl-L-hydroxyproline Aceglutamid; Aceglutamide; Acetylglutamine; alpha-N-Acetyl-L-glutamine; L-2-Acetamidoglutaramic acid; L-N2-acetyl-Glutamine; N-Acetyl-L-glutamine; N2-Acetyl-L-glutamine; N2-acetylglutamine None None None 8.9535 6.601 8.3705 7.8225 6.7075 7.6565 8.594 7.2005 6.6035 6.666 9.2255 7.8535 7.9295 8.3025 6.8485 7.6265 8.086 187.0728906_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 8.506 0.286 6.195 1.863 2.069 0.806 2.12 7.426 9.501 5.638 187.0973231_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 6.7535 5.6875 5.9885 6.2505 5.575 5.3225 6.3595 5.3205 4.429 4.89 7.461 5.379 4.8505 5.224 8.355 5.6805 5.6805 187.1086441_MZ C9H16O4 Un 1.0 None None None None Azelaic acid or Nonate (2R) - 2- pentylbutanedioate; (2R) - 2- pentylbutanedioic acid; (2R) - 2- pentylsuccinic acid; 2- Pentylsuccinic acid; Nonic acid; Nonic acid ethanedisulfonate None None None 6.851 5.2185 3.149 3.5465 3.752 4.472 5.3605 2.7865 3.267 2.689 1.893 3.3105 187.1319267_MZ C9H16O4 Un 1.0 None None None None Putative assignment. Azelaic acid or Nonate (2R) - 2- pentylbutanedioate; (2R) - 2- pentylbutanedioic acid; (2R) - 2- pentylsuccinic acid; 2- Pentylsuccinic acid; Nonic acid; Nonic acid ethanedisulfonate None None None 3.625 3.868 4.102 2.17 2.976 2.881 1.857 4.393 2.1735 3.6575 3.101 3.591 4.4515 2.679 187.6320282_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 3.623 2.45 4.512 1.969 2.103 4.068 188.0563231_MZ C7H11NO5 Un 1.0 None None None None Glutarylglycine or N-Acetylglutamic acid 5-[(Carboxymethyl)amino]-5-oxo-Pentanoate; 5-[(Carboxymethyl)amino]-5-oxo-Pentanoic acid; Glutarylglycine; N-(Carboxymethyl)-Glutaramic acid None None None 5.96 5.253 6.3885 5.173 6.4865 5.637 4.9515 4.757 4.1215 4.346 8.397 4.0775 5.68 6.8685 6.9285 4.1595 6.6815 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 2.443 1.406 3.145 3.1255 5.053 2.864 1.919 3.635 1.07 3.281 3.299 188.0717337_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 15.3155 14.6485 15.337 15.5705 13.014 14.2325 14.5815 13.777 15.915 14.596 14.6885 14.719 13.8625 15.7 13.9155 15.1195 13.7185 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 5.2435 0.022 3.587 3.9605 3.401 4.7395 3.309 3.5965 6.4075 3.722 4.904 3.999 4.591 4.027 2.639 188.0923959_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 4.444 5.506 3.311 6.341 4.6395 6.173 4.388 3.477 5.14 5.153 5.0865 4.885 4.9245 2.8285 3.14 2.858 188.0926565_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 4.129 1.313 4.338 5.111 2.4755 0.69 4.03 188.0927660_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 4.193 4.473 4.4085 2.628 4.898 1.434 188.0941628_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 3.605 3.74 1.528 2.3 1.432 1.989 3.536 1.756 189.0238053_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 5.244 5.409 3.5735 3.9585 6.0705 1.878 4.5215 1.74 3.081 4.648 6.423 1.8685 3.4135 3.804 2.127 3.813 189.0766428_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 3.341 2.6665 3.094 1.257 1.25 189.0905239_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 0.767 4.255 0.593 0.6915 0.041 0.019 0.429 0.754 1.719 189.1236705_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 5.949 4.447 3.955 5.481 4.438 0.009 4.6045 3.958 189.1241421_MZ C8H14O5 Un 1.0 None None None None Putative assignment. 3-Hydroxysuberic acid is a metabolite derived from the w-oxidation of 3-hydroxy fatty acids and the subsequent beta-oxidation of longer-chain 3-hydroxy dicarboxylic acids (PMID 2001377). It has been found increased in ketoaciduria (PMID 1591279). 3-Hydroxyoctanedioate; 3-Hydroxyoctanedioic acid; 3-Hydroxysuberate; 3-Hydroxysuberic acid None None None 2.471 3.7625 3.416 4.7495 3.606 2.057 7.738 3.627 3.8565 2.351 3.603 3.794 4.8245 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 2.9275 2.654 6.4575 6.453 3.1265 5.755 7.12 3.3545 4.486 5.0455 7.3625 7.4475 1.799 4.149 3.544 3.934 190.0516797_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 2.825 0.71 3.504 2.119 1.2425 3.1715 0.889 4.7165 4.6065 4.287 2.424 3.6365 3.827 3.7495 3.4635 3.205 190.0544052_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 3.9045 2.791 4.791 4.6605 2.218 3.9345 6.508 4.3395 4.295 2.921 5.905 4.0715 3.6875 4.4045 5.299 5.093 4.0155 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 6.96 5.9805 6.6515 7.511 6.9505 7.4115 3.992 6.8525 7.129 6.8375 7.227 6.812 7.8185 8.215 5.131 3.7575 8.6165 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 4.517 5.983 5.404 8.8935 5.8205 5.349 5.193 7.881 5.8315 6.1975 7.149 7.2195 5.2845 6.8925 5.4995 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 5.504 6.1315 5.923 6.9455 5.7915 4.394 5.9135 5.7515 8.1945 4.5045 4.3085 5.4685 6.281 6.0215 8.1475 5.7585 5.0935 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 2.9555 1.899 5.764 2.7325 4.375 3.521 6.1765 2.4475 5.068 2.7485 5.717 4.813 2.56 2.188 4.9925 4.673 2.81 191.1069285_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 1.467 2.201 0.163 2.683 0.997 3.605 191.1076029_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 5.7405 5.894 4.7265 6.3135 6.6365 7.0905 4.4365 5.7115 5.613 5.2485 6.9465 4.9135 7.122 7.0665 6.6365 5.429 6.8055 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 4.443 3.399 7.475 2.288 3.7075 4.4085 4.195 3.6435 4.307 4.501 2.298 3.723 4.37 4.0435 3.179 192.0964826_MZ C10H11NO3 Un 1.0 None None None None Putative assignment. Phenylacetylglycine or Methylhippuric acid or 2-Methylhippuric acid or m-Methylhippuric acid or p-Methylhippuric acid Hippurate methyl ester; Hippuric acid methyl ester; Methyl (benzoylamino)acetate; Methyl benzoylaminoacetate; Methyl benzoylglycinate; Methyl hippurate; Methyl N-benzoylglycinate; N-Benzoyl-Glycine methyl ester; N-Benzoylglycine methyl ester None None None 4.098 3.58 5.0345 4.329 2.2365 2.271 3.6675 2.4275 4.53 3.9905 3.6675 3.465 4.077 4.905 4.957 3.982 192.0966527_MZ C10H11NO3 Un 1.0 None None None None Putative assignment. Phenylacetylglycine or Methylhippuric acid or 2-Methylhippuric acid or m-Methylhippuric acid or p-Methylhippuric acid Hippurate methyl ester; Hippuric acid methyl ester; Methyl (benzoylamino)acetate; Methyl benzoylaminoacetate; Methyl benzoylglycinate; Methyl hippurate; Methyl N-benzoylglycinate; N-Benzoyl-Glycine methyl ester; N-Benzoylglycine methyl ester None None None 17.8485 18.2585 17.2085 18.1555 16.627 16.7435 15.865 16.827 18.185 16.866 16.909 17.5185 16.554 17.316 17.536 17.0445 16.7785 192.1800701_MZ C10H11NO3_circa Un 1.0 None None None None Provisional assignment. Phenylacetylglycine or Methylhippuric acid or 2-Methylhippuric acid or m-Methylhippuric acid or p-Methylhippuric acid Hippurate methyl ester; Hippuric acid methyl ester; Methyl (benzoylamino)acetate; Methyl benzoylaminoacetate; Methyl benzoylglycinate; Methyl hippurate; Methyl N-benzoylglycinate; N-Benzoyl-Glycine methyl ester; N-Benzoylglycine methyl ester None None None 7.575 7.306 7.362 7.639 6.371 6.3905 6.173 7.0715 7.8005 7.632 6.234 6.9705 6.6465 7.1595 7.774 7.449 6.932 192.9932033_MZ C6H10O7 Un 1.0 None None None None Putative assignment. D-Glucuronic acid or Galacturonic acid or Iduronic acid, Pectic acid or Pectin or 3-Dehydro-L-gulonate or 5-Keto-D-gluconate or 2-Keto-L-gluconate alpha-D-Glucopyranuronic acid; alpha-D-Glucuronic acid; alpha-delta-Glucopyranuronic acid; alpha-delta-Glucuronic acid; D-(+)-Glucuronate; D-(+)-Glucuronic acid; D-Glucuronate; delta-(+)-Glucuronate; delta-(+)-Glucuronic acid; delta-Glucuronate; GCU; Glucosiduronate; Glucosiduronic acid; Glucuronate; Glucuronic acid None None None 10.1615 10.237 9.744 9.261 9.927 9.192 10.299 9.3765 9.711 9.0495 11.1545 9.301 9.0795 9.5165 11.2125 9.6045 9.8935 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 4.2375 6.4435 4.3715 4.264 5.892 4.8835 7.5285 5.406 3.842 2.5685 7.3525 5.672 4.294 1.552 7.8255 4.177 4.749 193.1198292_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 5.904 3.894 5.196 5.4805 5.5065 5.6615 6.424 4.7 5.463 5.284 5.8355 6.245 6.2195 4.3825 4.8595 5.1855 5.2605 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 7.2005 7.682 7.3645 7.2515 7.4745 6.4695 6.814 6.473 7.3575 7.6215 7.4715 6.1795 7.138 7.1545 7.9815 7.489 6.951 194.0491916_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 6.332 4.1415 2.394 5.272 4.201 2.333 2.033 5.7095 5.82 3.917 5.051 6.3545 3.969 4.7975 6.77 5.216 2.8185 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 3.1865 3.8955 5.714 6.0115 5.5675 5.794 4.4475 4.9895 4.7265 5.025 3.689 4.8675 5.6155 5.502 5.7955 5.256 3.696 194.0820459_MZ C8H18N2O2_circa Un 1.0 None None None None Provisional assignment. Ne,Ne dimethyllysine is an intermediate in lysine degradation. Ne,Ne dimethyllysine a methylated form of lysine found in histones that contributes to gene regulation. epsilon N-Dimethyllysine; N epsilon; N epsilon Dimethyllysine; N epsilon; N epsilon-Dimethyl-lysine; N(6); N(6)-Dimethyllysine None None None 7.001 7.1775 6.6915 6.2815 6.647 5.657 6.998 6.2525 6.5875 5.672 7.951 5.995 5.941 6.1325 8.2265 6.5025 6.748 194.0849806_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 4.1635 6.001 5.989 4.587 5.279 4.691 5.9675 5.313 2.559 3.277 5.2035 6.1675 3.7675 2.569 7.1205 4.13 3.4855 194.0849821_MZ C8H18N2O2_circa Un 1.0 None None None None Provisional assignment. Ne,Ne dimethyllysine is an intermediate in lysine degradation. Ne,Ne dimethyllysine a methylated form of lysine found in histones that contributes to gene regulation. epsilon N-Dimethyllysine; N epsilon; N epsilon Dimethyllysine; N epsilon; N epsilon-Dimethyl-lysine; N(6); N(6)-Dimethyllysine None None None 4.284 5.016 5.3265 4.6155 5.4125 5.3485 5.961 5.1035 5.218 4.676 4.995 6.257 4.153 4.4225 6.616 5.1635 4.048 194.1023213_MZ C6H12O7_circa Un 1.0 None None None None Provisional assignment. Galactonic acid or Gluconic acid or Gulonic acid D-galactonate; D-galactonic acid; Galactonate; Galactonic acid None None None 3.6705 4.264 3.128 5.247 4.5375 2.217 2.494 4.5665 2.4905 3.618 3.713 4.72 4.8365 4.531 194.1138537_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 5.4545 5.3 6.226 7.292 4.511 6.3075 5.299 4.6625 6.9895 6.312 6.048 7.5415 5.0045 5.6545 5.909 5.1365 4.098 194.9287378_MZ C6H12O7_circa Un 1.0 None None None None Provisional assignment. Galactonic acid or Gluconic acid or Gulonic acid D-galactonate; D-galactonic acid; Galactonate; Galactonic acid None None None 2.743 3.7365 4.3785 4.142 5.454 1.9135 6.209 2.956 4.7025 2.2095 6.889 2.631 4.1065 2.7995 6.438 6.7905 4.3475 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 3.374 4.645 2.783 11.582 3.711 6.4655 6.174 3.286 6.0385 4.1515 7.7775 3.645 3.778 7.0285 7.0405 3.698 9.0895 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 1.4305 2.3755 3.36 2.501 4.761 1.426 3.7055 3.212 1.402 195.0661472_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 4.4945 6.3855 5.537 4.8315 5.826 5.6485 7.2 6.662 5.2885 2.7285 6.224 6.5395 4.319 1.7115 8.8975 4.969 2.393 195.0664959_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 4.585 7.088 4.321 2.8595 6.0505 5.1045 6.532 5.26 3.892 4.289 6.3505 5.9715 4.7395 2.969 6.301 4.627 3.597 195.0696886_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 2.408 2.084 1.777 1.461 2.92 195.0806317_MZ C6H12O7 Un 1.0 None None None None Putative assignment. Galactonic acid or Gluconic acid or Gulonic acid D-galactonate; D-galactonic acid; Galactonate; Galactonic acid None None None 2.052 1.722 3.6765 2.442 1.263 2.559 1.78 4.574 3.284 195.1053881_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 5.441 6.1355 5.4605 5.1995 6.537 5.2745 5.2895 4.6765 5.137 5.673 6.319 4.832 5.597 6.3625 5.593 5.6485 6.038 195.1080906_MZ C6H12O7 Un 1.0 None None None None Putative assignment. Galactonic acid or Gluconic acid or Gulonic acid D-galactonate; D-galactonic acid; Galactonate; Galactonic acid None None None 9.6705 10.0845 9.113 9.992 8.7065 8.766 7.879 8.814 10.0005 8.8685 8.7605 9.367 8.519 9.25 9.5265 9.122 8.7495 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 4.891 4.4875 5.354 4.236 4.789 3.7085 4.528 4.569 5.2745 4.8825 4.214 5.5685 5.2015 5.511 4.573 4.475 195.1356539_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 4.387 1.654 0.716 5.537 3.8385 1.3375 3.1265 2.382 0.649 2.6805 4.5955 1.7345 2.879 4.335 2.012 1.357 4.1615 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 3.689 4.419 1.907 2.116 2.252 3.602 1.7075 3.264 2.122 196.0905234_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 5.6295 5.069 4.7975 5.8385 3.834 4.396 4.9535 3.708 4.98 2.587 4.571 4.83 4.9915 4.142 4.972 4.3345 5.345 196.0967028_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 3.194 3.859 3.549 5.4005 2.847 1.841 5.574 5.134 196.0977303_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 3.439 3.701 4.197 4.826 5.034 4.567 2.369 3.517 5.2285 2.765 3.984 6.39 196.0979115_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 4.349 4.522 4.018 2.2735 3.6335 6.978 3.729 2.45 2.179 3.862 6.538 6.3725 3.291 196.0995232_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 4.291 5.292 4.7385 4.2175 1.876 4.5095 3.503 3.7945 2.711 197.0118173_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 1.781 2.521 2.6855 1.853 3.42 3.7595 3.989 2.6215 4.155 2.596 4.444 2.378 2.419 2.8185 3.3635 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 8.6335 8.7305 7.893 8.6315 7.9545 7.8865 6.7435 7.2035 8.32 7.5335 8.254 7.9225 7.6565 7.947 8.2885 8.109 7.7235 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 4.012 5.2815 4.812 6.191 4.1585 5.56 1.919 3.163 3.374 4.0025 3.0105 4.236 4.088 2.881 5.225 4.772 4.887 197.1158429_MZ C12H22O2 Un 1.0 None None None None Putative assignment. 5-Dodecenoic acid or trans-Dodec-2-enoic acid 0 None None None 5.1015 4.8175 3.2415 6.076 5.239 5.008 2.5935 5.581 5.654 5.462 3.571 4.7915 4.324 6.1185 4.98 4.432 197.1173845_MZ C12H22O2 Un 1.0 None None None None Putative assignment. 5-Dodecenoic acid or trans-Dodec-2-enoic acid 0 None None None 3.31 4.843 3.896 3.3565 3.626 3.733 2.493 3.8015 3.989 4.607 5.602 4.6455 3.06 197.1193811_MZ C12H22O2 Un 1.0 None None None None Putative assignment. 5-Dodecenoic acid or trans-Dodec-2-enoic acid 0 None None None 4.674 3.241 4.9295 5.2385 4.9685 3.5055 3.885 3.975 5.855 3.5215 2.003 3.0305 5.245 6.3705 4.2625 5.123 197.1290858_MZ C12H22O2 Un 1.0 None None None None Putative assignment. 5-Dodecenoic acid or trans-Dodec-2-enoic acid 0 None None None 4.397 1.013 1.972 1.8885 2.614 0.994 0.959 2.297 197.1293454_MZ C12H22O2 Un 1.0 None None None None Putative assignment. 5-Dodecenoic acid or trans-Dodec-2-enoic acid 0 None None None 3.632 4.3055 5.161 1.997 3.164 3.7315 2.503 4.4745 2.528 3.716 3.453 3.443 3.8165 4.5425 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 0.646 2.044 3.599 5.935 6.6515 3.2205 4.445 1.668 1.838 4.4025 1.7995 5.1665 5.208 4.257 1.892 4.3215 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 6.041 5.782 5.597 5.4205 5.0615 5.0805 5.9465 5.0335 5.634 5.1835 7.137 5.1435 4.582 5.7195 6.109 5.198 5.4685 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 3.681 4.545 4.814 3.048 6.413 4.1595 6.5585 4.274 3.441 0.861 5.1345 4.5775 3.427 3.2065 4.966 2.602 2.7975 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 4.5 4.268 2.716 5.189 3.031 5.4665 4.287 5.1305 1.159 3.071 5.0425 3.845 199.1343097_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 6.271 5.6515 5.6985 4.608 5.499 4.7085 5.572 5.4415 5.725 6.483 6.374 3.568 5.5385 4.7585 5.404 4.897 5.4935 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 7.015 8.698 8.3755 2.282 5.208 8.753 1.887 7.16 1.416 200.0600598_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 4.1985 4.246 4.2595 3.761 3.5045 3.715 5.217 4.3235 5.002 3.626 4.2525 4.2695 4.6695 4.025 5.878 1.887 3.6445 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 6.184 6.6005 7.867 6.736 6.973 6.0555 6.465 6.515 8.8965 6.4155 5.9615 8.0485 6.488 8.134 6.752 7.986 3.3725 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 8.5985 7.468 6.951 5.873 7.571 7.966 6.958 5.8045 4.248 7.0035 9.429 6.534 7.213 7.6985 6.3505 5.273 7.3715 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 7.8075 7.525 4.8865 5.526 6.552 6.778 5.5355 4.5225 3.797 5.839 8.2225 5.525 6.1125 5.9655 5.3055 4.067 6.1905 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 2.2645 1.512 1.885 1.933 2.44 201.1132868_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 5.6095 3.441 3.557 3.702 5.228 1.6015 5.9425 3.245 2.134 7.445 2.196 3.193 2.911 6.407 4.2175 4.7225 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 3.017 4.788 0.2 2.391 3.11 1.705 7.826 5.769 4.039 6.1725 2.804 5.704 3.853 4.6 202.0294140_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 0.328 1.517 1.833 2.723 1.037 2.066 2.4485 1.31 202.0724345_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 4.199 3.429 2.537 1.825 3.117 2.118 0.169 0.866 3.231 202.1016592_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 7.183 1.103 1.561 2.697 1.1255 3.012 3.389 4.765 1.433 203.0826658_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 10.2455 9.4085 10.703 9.734 8.335 9.2715 11.2985 9.177 10.5545 9.526 11.05 9.257 8.8695 10.609 9.975 10.342 9.397 203.0834481_MZ C11H12N2O2 Un 1.0 None None None None Tryptophan is an essential amino acid which is the precursor of serotonin. Serotonin is a brain neurotransmitter, platelet clotting factor and neurohormone found in organs throughout the body. Metabolism of tryptophan to serotonin requires nutrients such as vitamin B6, niacin and glutathione. Niacin is an important metabolite of tryptophan. High corn or other tryptophan-deficient diets can cause pellagra, which is a niacin-tryptophan deficiency disease with symptoms of dermatitis, diarrhea and dementia. Inborn errors of tryptophan metabolism exist where a tumor (carcinoid) makes excess serotonin. Hartnup's disease is a disease where tryptophan and other amino acids are not absorbed properly. Tryptophan supplements may be useful in each condition, in carcinoid replacing the over-metabolized nutrient and in Hartnup's supplementing a malabsorbed nutrient. Some disorders of excess tryptophan in the blood may contribute to mental retardation. Assessment of tryptophan deficiency is done through studying excretion of tryptophan metabolites in the urine or blood. Blood may be the most sensitive test because the amino acid tryptophan is transported in a unique way. Increased urination of tryptophan fragments correlates with increased tryptophan degradation, which occurs with oral contraception, depression, mental retardation, hypertension and anxiety states. The requirement for tryptophan and protein decreases with age. Adults' minimum daily requirement is 3 mg/kg/day or about 200 mg a day. This may be an underestimation, for there are 400 mg of tryptophan in just a cup of wheat germ. A cup of low fat cottage cheese contains 300 mg of tryptophan and chicken and turkey contain up to 600 mg per pound. (http://www.dcnutrition.com). (-)-tryptophan; (2S)-2-amino-3-(1H-indol-3-yl)propanoate; (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid; (L)-tryptophan; (S)-1H-Indole-3-alanine; (S)-2-Amino-3-(3-indolyl)propionic acid; (S)-a-Amino-1H-indole-3-propanoate; (S)-a-Amino-1H-indole-3-propanoic acid; (S)-a-amino-b-indolepropionate; (S)-a-amino-b-indolepropionic acid; (S)-a-Aminoindole-3-propionate; (S)-a-Aminoindole-3-propionic acid; (S)-alpha-Amino-1H-indole-3-propanoate; (S)-alpha-Amino-1H-indole-3-propanoic acid; (S)-alpha-Amino-beta-(3-indolyl)-propionic acid; (S)-alpha-amino-beta-indolepropionate; (S)-alpha-amino-beta-indolepropionic acid; (S)-alpha-Aminoindole-3-propionate; (S)-alpha-Aminoindole-3-propionic acid; (S)-tryptophan; 1-beta-3-Indolylalanine; 1beta-3-Indolylalanine; 1H-Indole-3-Alanine; 2-Amino-3-indolylpropanoate; 2-Amino-3-indolylpropanoic acid; 3-(1H-Indol-3-yl)-L-Alanine; 3-Indol-3-ylalanine; alpha'-Amino-3-indolepropionic acid; alpha-Aminoindole-3-propionic acid; Ardeytropin; H-TRP-oh; Indole-3-alanine; Kalma; L-(-)-Tryptophan; L-alpha-Amino-3-indolepropionic acid None None None 5.648 5.337 4.899 5.32 5.3275 4.497 5.13 7.075 5.837 4.061 5.9915 6.0795 6.487 3.2675 5.5625 6.7225 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 4.036 5.332 3.7155 5.9045 4.1 3.405 4.8045 4.44 5.094 5.0345 4.917 4.8 3.6855 4.5565 5.0905 4.684 203.0925160_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 2.412 1.505 2.527 1.496 2.592 2.795 1.794 1.604 1.585 203.0925274_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 3.131 2.4935 3.253 3.036 2.9815 1.5 2.601 3.1075 2.014 2.639 203.1280599_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 3.25 3.702 1.4165 1.882 2.312 2.638 2.613 4.661 0.975 203.1447145_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 2.766 3.2665 0.8065 2.051 4.2685 2.7155 1.6515 3.918 2.4895 2.749 1.9735 0.03 2.4645 3.4435 3.203 204.0486487_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 6.71 6.882 7.5655 7.7265 5.9315 7.345 7.3325 6.737 7.8485 6.2915 6.9025 7.6815 6.781 7.396 5.864 7.322 6.197 204.0656481_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 8.0545 6.3235 7.6835 7.2895 5.7345 6.263 6.5905 6.22 8.0295 6.889 7.4405 6.8615 6.315 8.204 5.476 7.4555 6.581 204.0669169_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 2.125 3.61 4.869 7.0135 3.568 3.9295 3.528 2.377 4.0975 2.7905 6.583 5.086 2.246 204.0875943_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 8.105 8.562 9.0235 9.1215 7.6015 9.0215 8.9745 8.042 8.964 7.55 8.221 9.1835 7.761 8.7935 7.578 8.9555 7.812 204.0884491_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 7.8585 8.022 10.179 9.691 7.233 8.2355 9.4305 8.6195 9.849 7.7645 8.207 9.6335 7.813 8.285 6.579 9.81 7.538 204.0886979_MZ C11H11NO3 Un 1.0 None None None None Putative assignment. Indolelactic acid or 5-Methoxyindoleacetate or Cinnamoylglycine (+)-2-hydroxy-3-indol-3-yl-propionate; (+)-2-hydroxy-3-indol-3-yl-propionic acid; (+)-a-hydroxy-1H-indole-3-propanoate; (+)-a-hydroxy-1H-indole-3-propanoic acid; (+)-a-hydroxy-1H-indole-3-propionate; (+)-a-hydroxy-1H-indole-3-propionic acid; (+)-alpha-hydroxy-1H-indole-3-propanoate; (+)-alpha-hydroxy-1H-indole-3-propanoic acid; (+)-alpha-hydroxy-1H-indole-3-propionate; (+)-alpha-hydroxy-1H-indole-3-propionic acid; (S)-2-hydroxy-3-indol-3-yl-propionate; (S)-2-hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionate; 2-Hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionsaeure; DL-3-indolelactate; DL-3-indolelactic acid; Indolelactate; Indolelactic acid None None None 7.329 8.184 8.4425 8.588 7.156 9.444 8.5345 8.175 8.7055 7.694 7.9095 8.7495 7.688 8.713 6.7145 9.299 6.567 204.0888839_MZ C11H11NO3 Un 1.0 None None None None Putative assignment. Indolelactic acid or 5-Methoxyindoleacetate or Cinnamoylglycine (+)-2-hydroxy-3-indol-3-yl-propionate; (+)-2-hydroxy-3-indol-3-yl-propionic acid; (+)-a-hydroxy-1H-indole-3-propanoate; (+)-a-hydroxy-1H-indole-3-propanoic acid; (+)-a-hydroxy-1H-indole-3-propionate; (+)-a-hydroxy-1H-indole-3-propionic acid; (+)-alpha-hydroxy-1H-indole-3-propanoate; (+)-alpha-hydroxy-1H-indole-3-propanoic acid; (+)-alpha-hydroxy-1H-indole-3-propionate; (+)-alpha-hydroxy-1H-indole-3-propionic acid; (S)-2-hydroxy-3-indol-3-yl-propionate; (S)-2-hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionate; 2-Hydroxy-3-indol-3-yl-propionic acid; 2-Hydroxy-3-indol-3-yl-propionsaeure; DL-3-indolelactate; DL-3-indolelactic acid; Indolelactate; Indolelactic acid None None None 3.516 3.931 6.484 6.7445 2.431 2.593 5.111 3.5825 6.035 4.043 6.3285 3.211 4.132 3.556 7.23 3.104 204.0893126_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 7.2635 8.211 9.0425 9.595 7.354 7.711 7.465 5.832 8.3185 7.97 7.6395 9.162 6.996 8.1615 7.4005 9.1545 5.7605 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 8.7245 9.6645 8.73 8.789 7.9635 9.6185 9.4065 9.5275 10.5055 8.014 9.5545 8.8465 8.373 9.9965 7.5475 9.7775 8.138 204.1219283_MZ C9H19NO4 Un 1.0 None None None None In cosmetics, panthenol is a humectant, emollient and moisturizer. It binds to hair follicles readily and is a frequent component of shampoos and hair conditioners (in concentrations of 0.1-1%). It coats the hair and seals its surface, lubricating follicles and making strands appear shiny. Panthenol is the alcohol analog of pantothenic acid (vitamin B5), and is thus the provitamin of B5. In organisms it is quickly oxidized to pantothenate. Panthenol is a viscous transparent liquid at room temperature, but salts of pantothenic acid (for example sodium pantothenate) are powders (typically white). It is well soluble in water, alcohol and propylene glycol, soluble in ether and chloroform, and slightly soluble in glycerin. (+)-Panthenol; (+-)-Pantothenyl alcohol; (R)-2; 4-Dihydroxy-N-(3-hydroxypropyl)-3; 3-dimethylbutanamide; 2; 4-Dihydroxy-N-(3-hydroxypropyl)-3; 3-dimethylbutanamide; Alcool DL-pantotenilico; Alcopan-250; Bepanthen; Bepanthene; Bepantol; Compnent of ilopan-Choline; D(+)-Panthenol; D(+)-Pantothenyl alcohol; D-(+)-2; 4-Dihydroxy-N-(3-hydroxypropyl)-3; 3-dimethylbutyramide; D-(+)-Panthenol; D-(+)-Pantothenyl alcohol; D-P-A Injection; D-Panthenol; D-Panthenol 50; D-Pantothenol; D-Pantothenyl alcohol; Dexpantenol; Dexpanthenol; Dexpanthenolum; Dextro pantothenyl alcohol; Dl-Panthenol; DL-Pantothenol; Dl-Pantothenyl alcohol; Fancol DL; Ilopan; Intrapan; Motilyn; N-Pantoyl-3-propanolamine; N-Pantoyl-propanolamine; Panadon; Pantenol None None None 7.7155 4.8815 7.341 7.987 6.364 7.0015 6.953 6.3325 6.6965 5.02 4.285 7.0795 6.4005 7.7845 6.502 7.4025 7.0645 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 9.684 6.7305 7.4535 6.975 10.9715 4.867 7.109 8.2965 6.566 3.09 9.7345 8.7935 5.095 7.674 4.0445 0.4285 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 7.054 8.6505 8.3215 8.1435 6.7405 10.188 7.724 8.4395 9.02 8.6755 7.429 9.1375 8.2195 8.565 7.64 8.401 5.6005 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 3.895 5.216 1.258 3.971 2.6335 4.433 5.414 5.3 5.2315 6.346 6.951 6.1175 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 6.6065 7.486 7.6505 5.654 4.596 5.506 5.1065 7.464 6.373 5.149 7.0315 7.8715 7.7995 7.853 9.536 8.0625 2.808 205.0310380_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 0.943 2.454 2.8415 4.2335 3.686 2.263 5.2115 3.0105 5.5395 2.723 3.502 2.688 3.6795 4.0855 7.3265 0.6185 0.349 205.0520879_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 3.264 2.074 1.488 1.5035 7.0345 1.2155 2.805 1.175 0.329 0.761 0.003 4.434 2.9595 0.551 0.543 205.0573613_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 4.196 6.8225 7.178 6.96 5.4695 5.778 6.188 6.6245 4.9755 5.69 6.7745 6.368 7.183 6.4335 5.9115 6.891 4.5255 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 3.922 2.915 2.476 2.395 2.412 3.628 2.843 4.178 206.0018290_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 4.442 3.908 1.672 3.955 3.242 3.21 0.317 206.0236371_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 4.9595 5.759 4.557 4.835 6.169 3.968 2.771 4.488 3.3755 4.313 3.978 3.1365 4.851 2.801 4.7475 4.102 206.0446850_MZ C11H9NO2 Un 1.0 None None None None Indoleacrylic acid is a natural auxin from lentil roots. Inhibits the growth of mycelia of Neurospora crassa and causes the cells to accumulate indoleglycerol phosphate. 3-Indoleacrylate; 3-Indoleacrylic acid; Indoleacrylate; Indoleacrylic acid None None None 6.565 5.4545 7.333 6.9365 5.5575 7.093 4.2915 3.3265 6.509 4.245 5.7245 7.7725 6.3945 6.74 5.762 6.1185 4.8315 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 6.605 6.099 6.656 10.2125 9.431 6.317 10.526 11.5465 6.1325 4.9725 9.5045 10.965 11.671 5.295 8.2045 6.5305 8.049 206.0461499_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 0.988 4.879 4.612 2.684 2.805 2.997 2.319 3.706 206.0463775_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 4.169 5.173 3.138 4.957 3.375 4.279 206.0467396_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 5.041 3.61 5.3525 3.62 4.786 5.9455 3.747 4.6365 2.975 4.9505 4.571 5.288 3.796 5.5635 4.5245 4.576 206.0478606_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 0.017 2.332 3.041 3.2805 3.1225 1.043 2.808 1.666 3.6075 2.867 4.075 2.693 1.807 1.4815 2.446 206.0809663_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 3.9075 4.939 5.0645 6.664 4.9455 6.0875 3.5165 5.102 5.5045 3.706 5.171 5.7185 6.2865 6.567 4.3675 3.426 6.039 206.0815498_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 5.253 6.732 1.704 8.162 2.223 4.2155 5.052 2.379 1.662 6.233 4.0955 7.9975 4.761 3.2815 0.4905 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 3.735 9.284 5.7315 3.373 4.2245 6.753 5.137 3.379 3.5615 6.353 7.7085 3.1895 4.9375 3.5705 3.013 206.0886238_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 1.126 1.37 2.41 0.811 0.153 3.264 2.57 0.404 206.1185084_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 5.531 6.43 2.097 6.4895 5.511 3.645 2.225 4.8125 4.589 206.9728045_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 9.8305 9.8125 9.4335 8.744 9.6055 8.779 9.9195 8.973 9.315 8.766 10.7555 8.7895 8.716 9.0675 10.8705 9.221 9.5135 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 2.987 5.471 4.78 3.332 2.4165 2.9805 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 6.625 5.7395 6.176 6.8795 6.815 6.5995 6.2105 5.9015 5.714 5.9385 6.94 6.207 6.863 7.2545 6.4825 5.9025 6.6895 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 3.315 2.005 1.511 4.77 2.755 3.3815 2.968 1.922 0.685 4.7495 3.415 3.645 3.204 2.225 3.732 207.0907353_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 3.525 3.985 4.0645 3.613 3.394 2.645 3.7305 2.691 3.6085 5.827 3.121 3.254 3.715 2.826 3.9925 3.87 2.3415 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 4.398 6.5665 6.58 4.7435 6.085 6.7435 5.6595 6.7485 4.924 5.071 5.7165 7.243 5.824 4.8135 6.54 5.3465 4.128 207.1033151_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 4.911 4.133 4.353 4.615 4.7155 4.3305 4.452 3.7445 5.2825 5.9205 4.783 1.458 3.8325 3.826 5.191 5.0005 3.5665 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 4.744 3.216 2.925 2.184 2.066 2.163 0.613 3.947 3.325 2.551 3.012 2.874 3.614 3.253 207.1078550_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 8.706 8.8545 8.52 8.267 7.8385 7.572 8.407 8.136 8.686 7.7125 9.2145 8.0885 7.507 8.184 9.6665 8.121 8.2945 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 5.5405 3.415 4.46 5.235 4.789 3.826 4.743 0.001 5.341 5.8715 6.239 7.337 3.238 3.8635 6.872 207.9839132_MZ C10H11NO4_circa Un 1.0 None None None None Provisional assignment. Hydroxyphenylacetylglycine is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction:. acyl-CoA + glycine < -- > CoA + N-acylglycine. Hydroxyphenylacetylglycine is an endogenous human metabolite. It can be originated from the metabolism of tyramine, itself is a monoamine compound derived from the amino acid tyrosine. Hydroxyphenylacetylglycine can also be derived from the metabolism of 3,4-dihydroxyphenylalanine (L-DOPA). In the metabolism of tyrosine, this compound is involved in the reaction Hydroxyphenylacetyl-CoA + Glycine <=> Hydroxyphenylacetylglycine + CoA, catalyzed by acyltransferase enzymes (EC 2.3.1.-). Hydroxyphenylacetylglycine has been identified in human biofluids. (PMID: 14201174, 912020, 716472, 7096501, 7438429, 7438430). 4-Hydroxyphenylacetylglycine; N-[(4-Hydroxyphenyl)acetyl]-Glycine; N-[(p-Hydroxyphenyl)acetyl]-Glycine; p-Hydroxyphenylacetylglycine; [[(4-Hydroxyphenyl)acetyl]amino]acetate; [[(4-Hydroxyphenyl)acetyl]amino]acetic acid None None None 6.7225 6.723 6.1415 6.082 5.357 5.668 4.74 5.9785 7.016 4.374 3.2795 5.392 5.9385 6.8265 7.0425 5.78 4.122 208.0508777_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 2.032 1.42 3.606 4.2485 2.073 1.883 2.882 4.446 3.447 3.9645 3.4315 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 2.7615 3.335 4.562 3.191 3.094 3.898 4.264 3.387 3.4115 4.137 208.0628465_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 3.89 3.5085 4.728 3.4465 3.2475 3.165 2.81 3.885 2.558 2.572 3.264 2.52 3.431 0.602 208.0656722_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 5.583 4.147 3.879 3.008 4.002 4.485 0.122 2.724 4.155 3.983 208.1137046_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 12.7515 12.961 12.6255 12.3435 11.9755 11.685 12.5835 12.2455 12.7575 11.832 13.3575 12.141 11.6565 12.244 13.7745 12.3185 12.439 209.0573100_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 5.685 4.27 7.0705 3.8165 7.87 5.569 7.4615 4.979 5.195 4.5095 7.227 6.839 4.9065 5.4105 6.313 5.284 6.051 209.0855550_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 2.172 1.958 3.073 2.2685 2.681 2.403 1.456 3.493 1.893 3.257 3.189 209.0945356_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 3.5825 5.007 4.144 4.8735 5.466 5.0465 3.886 4.7955 5.8045 4.949 5.1385 5.754 7.445 4.673 5.537 209.1132927_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 7.717 7.6095 7.618 7.2165 7.457 7.181 7.207 7.386 7.052 7.572 7.819 6.8075 7.268 6.818 8.234 7.7855 7.1855 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 8.8735 9.1485 8.274 8.751 8.986 8.9115 7.9505 8.392 8.646 8.276 9.2155 8.389 8.7025 8.9395 9.1845 8.598 8.679 209.1151754_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 7.133 7.283 6.8665 7.353 7.11 7.0505 6.294 6.6195 6.6555 7.057 7.157 6.488 6.5105 6.738 7.5305 7.1265 6.8005 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 6.166 6.7325 6.9165 6.848 6.651 6.155 6.002 6.0155 6.163 6.536 6.6115 5.458 6.3115 6.272 7.284 6.6055 6.39 209.1156629_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 7.7755 7.659 7.2965 7.447 7.424 7.2165 6.467 7.0025 7.7725 7.208 7.0855 6.4135 7.1315 6.9345 8.037 7.6955 6.8965 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 3.11 3.572 3.897 4.2545 4.225 3.5095 2.696 2.937 4.2005 3.4605 3.37 3.383 5.318 3.4205 3.608 3.727 210.0700481_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 4.034 5.289 4.7605 4.0905 1.9635 3.742 4.709 3.036 4.322 4.636 4.4525 5.228 210.0796387_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 3.284 2.364 4.807 2.894 4.085 3.564 2.714 2.591 3.459 1.823 3.023 3.173 2.5115 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 4.8165 5.3775 5.0405 5.222 6.248 5.535 6.655 5.1355 2.9395 4.8805 4.9885 5.1585 5.096 5.6965 4.4585 4.149 210.1100133_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 4.675 4.777 4.5315 3.037 4.411 4.253 6.568 4.535 1.863 4.6115 4.633 2.4115 4.754 6.3245 3.4115 2.139 210.1134419_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 4.8415 4.7655 5.652 5.593 5.4395 3.566 6.5355 4.549 4.8865 5.4325 4.6785 3.178 3.51 3.6005 5.193 4.234 4.8195 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 9.3555 9.073 4.576 3.72 6.8315 8.6255 6.555 5.838 3.457 5.4795 8.9205 8.71 8.172 7.4515 7.1725 5.892 7.809 211.0255971_MZ C10H12O5 Un 1.0 None None None None Putative assignment. Vanillactic acid is an acidic catecholamine metabolite present in normal human urine (PMID 7524950), in normal human CSF (PMID 7914240), and increased in the CSF of newborns with neonatal epileptic encephalopathy mimicking aromatic L-amino acid decarboxylase deficiency (PMID 12200739). 3-(3-Methoxy-4-hydroxyphenyl)lactate; 3-(3-Methoxy-4-hydroxyphenyl)lactic acid; 3-(4-Hydroxy-3-methoxyphenyl)-Lactate; 3-(4-Hydroxy-3-methoxyphenyl)-Lactic acid; 3-(4-Hydroxy-3-methoxyphenyl)lactate; 3-(4-Hydroxy-3-methoxyphenyl)lactic acid; 3-Methoxy-4-hydroxyphenyllactate; 3-Methoxy-4-hydroxyphenyllactic acid; 4-Hydroxy-3-methoxyphenyllactic acid; b-(4-Hydroxy-3-methoxyphenyl)lactate; b-(4-Hydroxy-3-methoxyphenyl)lactic acid; beta-(4-Hydroxy-3-methoxyphenyl)lactate; beta-(4-Hydroxy-3-methoxyphenyl)lactic acid; Vanillactate; Vanillactic acid; Vanillyllactate; Vanillyllactic acid; VLA None None None 7.868 5.194 4.0465 4.404 5.52 3.2055 6.366 3.49 5.179 2.52 7.9735 1.942 6.8225 3.599 3.457 3.944 5.369 211.0603405_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 4.895 7.382 7.251 5.899 2.621 7.325 5.037 3.5 4.8265 6.7085 6.963 6.676 2.9575 7.1135 6.329 3.405 5.218 211.0604643_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 1.963 2.99 0.0 1.875 0.09 2.566 2.601 211.0961799_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 10.0035 9.8695 9.314 10.01 9.3785 8.992 8.4275 8.688 9.7325 9.28 9.626 9.372 8.917 9.0755 10.2015 9.655 8.885 211.1328454_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 8.6315 8.19 8.4695 9.116 8.4425 8.8435 8.0815 7.489 7.5345 8.599 8.6495 8.1145 8.2235 7.219 10.022 8.9975 8.045 212.0891133_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 7.8545 7.332 7.4445 5.6795 7.6045 6.489 7.869 6.5895 5.8075 4.84 8.0475 7.3315 6.373 7.273 7.9375 5.616 5.821 212.0921194_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 3.8595 6.514 3.969 4.932 3.5445 5.643 5.346 4.303 4.131 5.9565 4.2095 3.7 3.537 3.473 3.985 212.0924539_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 3.605 5.578 5.273 6.979 6.382 7.362 5.5235 5.087 4.586 5.228 7.3065 3.5875 2.745 5.63 5.444 4.023 212.0932641_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 3.884 5.221 5.8035 5.168 5.2695 5.186 6.2865 4.2385 3.918 3.8015 5.265 4.912 4.563 4.0335 5.1325 4.2885 4.3685 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 6.723 2.6115 4.935 3.714 4.465 3.882 2.773 1.098 4.3015 3.918 3.485 0.775 4.376 2.533 2.1685 212.1191770_MZ C8H7NO4S_circa Un 1.0 None None None None Provisional assignment. Indoxyl sulfate is a dietary protein metabolite, and also the metabolite of the common amino acid tryptophan. Indoxyl sulfate is a circulating uremic toxin stimulating glomerular sclerosis and interstitial fibrosis. Indoxyl sulfate is one of the well known substances of a group of protein-bound uremic retention solutes. Indoxyl sulfate increases the rate of progression of renal failure. In plasma, indoxyl sulfate is a protein-bound uremic solute that induces endothelial dysfunction by inhibiting endothelial proliferation and migration in vitro. Some studies suggest that indoxyl sulfate is also involved in oxidative stress. In hemodialyzed patients, serum levels of indoxyl sulfate are associated with levels of pentosidine, a marker of carbonyl and oxidative stress; in vitro, indoxyl sulfate increases reactive oxygen species (ROS) production in tubular cells, and increases NAD(P)H oxidase activity in endothelial cells. Indoxyl sulfate impairs osteoblst function and induces abnormalities of bone turnover. Indoxyl sulfate strongly decreases the levels of glutathione, one of the most active antioxidant systems of the cell. (PMID: 10681668, 14681860, 17471003, 17403109). 1H-Indol-3-yl hydrogen sulfate; 1H-Indol-3-yl hydrogen sulphate; 3-Indoxyl sulfate; 3-Indoxyl sulphate; 3-Indoxylsulfuric acid; Indican; Indol-3-ol; Indol-3-yl sulfate; Indol-3-yl sulphate; Indoxylsulfuric acid None None None 5.6395 6.454 5.7575 4.7425 5.744 6.041 5.183 5.4045 6.888 5.8095 5.926 5.8495 5.6755 5.6795 5.475 6.495 5.8735 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 10.634 11.2785 8.7805 10.42 1.9335 2.7595 12.534 10.8215 6.251 10.984 8.189 5.5635 3.53 213.0154611_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 7.217 7.3505 7.062 6.6405 6.878 6.5025 7.125 6.699 7.107 5.9905 8.004 6.6125 6.2385 6.6765 8.339 6.7605 6.8965 213.0862803_MZ C12H22O3 Un 1.0 None None None None Putative assignment. In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxo-Dodecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-Dodecanoic acid is converted form Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). 3-Oxo-Dodecanoate; 3-Oxo-Dodecanoic acid; 3-Oxododecanoate; 3-Oxododecanoic acid None None None 7.962 6.1945 9.378 8.551 7.996 6.9575 9.067 7.9945 7.9 8.2195 7.429 9.3995 6.1835 8.23 5.1005 6.823 7.1525 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 3.959 2.051 2.289 1.185 0.878 2.644 3.0845 2.5265 1.394 1.415 2.106 1.515 2.598 213.1216300_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 4.591 4.45 2.383 7.3205 3.519 2.549 4.349 2.6545 4.548 4.6775 3.61 4.467 7.5145 4.53 1.651 213.1244657_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 8.565 8.859 2.84 4.6125 0.521 9.307 8.529 8.978 3.612 7.023 1.298 6.719 4.2565 213.1471970_MZ C12H22O3 Un 1.0 None None None None In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxo-Dodecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-Dodecanoic acid is converted form Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). 3-Oxo-Dodecanoate; 3-Oxo-Dodecanoic acid; 3-Oxododecanoate; 3-Oxododecanoic acid None None None 7.411 7.6265 6.754 7.811 6.995 7.3615 6.209 6.799 7.6665 7.063 7.326 6.865 7.0285 6.7645 7.3425 7.131 7.0555 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 0.638 1.112 6.815 3.189 8.159 213.1588807_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 2.912 5.255 1.334 2.791 214.0493415_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 5.582 4.1955 5.496 9.4145 8.676 5.163 6.9265 9.308 3.706 5.5365 6.085 10.179 10.212 6.225 7.514 5.2835 5.5955 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 5.025 5.463 6.423 2.461 5.191 5.897 4.717 5.6155 4.32 5.388 4.6075 4.559 5.168 5.189 5.4425 5.512 214.0911615_MZ C10H17NO4 Un 1.0 None None None None Propenoylcarnitine Propenoyl-L-carnitine None None None 5.748 6.342 5.7935 5.5905 5.573 4.861 4.8765 5.106 6.1545 5.7675 6.071 4.5885 5.0915 4.119 5.906 5.3845 3.901 214.1446926_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 3.221 3.143 3.576 2.978 3.376 3.412 3.073 3.817 3.796 2.655 214.6370604_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 3.986 3.4465 3.541 5.1175 4.099 2.869 215.0247968_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 8.615 6.5935 5.956 6.641 6.9365 7.552 6.4065 5.301 5.036 6.729 9.304 7.849 6.5695 6.724 6.219 4.3835 6.701 215.0249577_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 9.569 7.821 7.2375 6.706 8.434 9.0025 7.9705 6.448 5.414 7.9165 10.565 9.177 8.3135 8.5605 7.827 5.704 8.055 215.0553339_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 3.236 2.889 1.634 2.338 1.056 1.405 2.254 2.473 2.743 2.044 215.0610277_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 3.926 4.213 3.7 4.897 1.618 3.619 1.428 215.1037008_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 8.075 7.8445 8.6485 5.906 8.4815 5.1865 9.6925 6.715 7.0575 6.049 8.7015 9.14 5.3685 7.453 8.191 8.591 5.6315 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 7.8885 8.4825 7.5635 7.6365 7.609 7.3965 6.3275 7.0315 8.238 7.1135 7.9135 7.538 7.566 7.487 8.1095 7.5705 7.564 215.1290725_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 2.7975 2.196 4.495 2.546 1.457 3.638 1.665 2.1875 4.017 1.991 1.883 4.754 2.734 3.1045 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 8.415 5.55 9.1435 9.236 6.517 3.9275 6.656 6.067 8.4945 10.329 2.774 9.206 5.938 6.8755 4.139 7.139 8.0685 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 5.05 3.34 8.893 8.482 2.096 1.965 2.183 8.726 7.9015 2.928 8.914 6.1965 3.5555 7.3895 6.4915 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 7.1765 6.836 4.639 2.5755 6.49 5.6525 8.3285 6.8205 2.305 4.8835 6.637 6.9185 4.296 5.4055 8.521 5.206 3.8455 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 3.593 4.241 5.602 1.992 3.965 1.69 3.259 3.619 3.389 3.55 0.57 217.0043921_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 1.552 4.023 4.696 3.594 3.671 217.0196159_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 6.343 5.561 3.395 4.6985 5.038 5.9135 5.212 4.426 2.966 4.8 7.8125 3.577 3.83 4.776 5.298 3.448 5.068 217.0409341_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 2.749 5.609 7.0275 7.6 3.007 8.1185 4.3345 6.3925 7.3845 4.8695 7.915 8.219 8.2475 8.381 11.302 7.4315 1.353 217.0707628_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 7.6805 9.205 9.02 8.3545 9.0465 9.263 8.916 9.144 9.1825 8.3855 9.056 8.873 8.175 9.3085 8.469 9.022 7.687 217.1047520_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 7.785 7.646 7.2645 7.456 7.3005 6.6805 6.306 6.674 7.836 6.985 7.1075 7.5375 6.55 6.9175 7.0525 7.26 6.8155 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 2.225 1.301 3.531 3.3475 4.566 2.3415 1.83 2.626 2.053 3.167 217.1081465_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 5.3105 4.626 4.751 4.985 5.428 5.462 6.7565 4.4775 3.779 3.092 6.51 4.689 4.022 3.0385 6.98 4.1605 4.6515 217.1192820_MZ C10H23N3O2_circa Un 1.0 None None None None Provisional assignment. Deoxyhypusine is an amino acid derivative of the unusual amino acid known as hypusine. It is a substrate of Deoxyhypusine synthase which catalyzes the cleavage of the polyamine spermidine and transfer of its 4-aminobutyl moiety to the 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 6.2685 4.374 4.928 3.746 1.672 2.306 4.2455 4.9435 5.4965 3.5255 3.126 1.9795 4.467 217.1193178_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 8.121 5.288 6.9945 3.964 1.79 5.997 4.827 4.9565 6.17 5.1145 7.2355 4.2495 5.987 4.3775 4.8395 4.349 217.1194095_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 10.6165 3.0615 9.018 2.6385 3.2985 3.689 1.526 4.862 6.338 3.425 9.144 6.2535 6.617 4.9695 6.3465 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 5.097 1.477 9.768 7.737 4.0205 2.373 8.26 1.983 5.8405 7.937 3.2645 6.404 4.702 3.763 3.79 5.809 5.6825 217.1437912_MZ C9H17NO5_circa Un 1.0 None None None None Provisional assignment. Pantothenic acid, also called vitamin B5, is a water-soluble vitamin required to sustain life. Pantothenic acid is needed to form coenzyme-A (CoA), and is thus critical in the metabolism and synthesis of carbohydrates, proteins, and fats. Its name is derived from the Greek pantothen meaning "from everywhere" and small quantities of pantothenic acid are found in nearly every food, with high amounts in whole grain cereals, legumes, eggs, meat, and royal jelly. (+)-Pantothenate; (+)-Pantothenic acid; (D)-(+)-Pantothenate; (D)-(+)-Pantothenic acid; (R)-pantothenate; Chick antidermatitis factor; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-b-alanine; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-beta-alanine; D-Pantothenate; D-Pantothenic acid; delta-Pantothenate; delta-Pantothenic acid; Pantothenate; Vitamin B5 None None None 7.0305 5.853 6.155 5.771 6.241 5.025 5.7205 5.6535 6.142 6.2565 6.3085 5.3765 5.9355 5.28 6.879 6.2255 5.48 217.1551065_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 4.956 5.95 5.068 6.243 3.102 5.171 3.097 3.2525 6.31 5.918 5.836 3.902 3.6215 4.076 6.5495 6.637 217.1559593_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 5.052 0.002 4.514 3.056 2.618 5.208 218.1020780_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 3.474 2.967 4.374 2.594 8.077 2.1795 1.8 4.224 2.15 2.501 4.002 3.2425 2.171 218.1033679_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 8.0115 7.4375 6.858 6.353 8.5115 9.2215 8.479 7.309 5.1815 6.3905 10.069 5.359 7.458 7.729 8.3375 7.329 8.309 218.1390748_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 1.954 2.296 5.224 2.745 2.982 2.744 3.054 2.667 218.5606446_MZ C9H17NO5_circa Un 1.0 None None None None Provisional assignment. Pantothenic acid, also called vitamin B5, is a water-soluble vitamin required to sustain life. Pantothenic acid is needed to form coenzyme-A (CoA), and is thus critical in the metabolism and synthesis of carbohydrates, proteins, and fats. Its name is derived from the Greek pantothen meaning "from everywhere" and small quantities of pantothenic acid are found in nearly every food, with high amounts in whole grain cereals, legumes, eggs, meat, and royal jelly. (+)-Pantothenate; (+)-Pantothenic acid; (D)-(+)-Pantothenate; (D)-(+)-Pantothenic acid; (R)-pantothenate; Chick antidermatitis factor; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-b-alanine; D(+)-N-(2; 4-Dihydroxy-3; 3-dimethylbutyryl)-beta-alanine; D-Pantothenate; D-Pantothenic acid; delta-Pantothenate; delta-Pantothenic acid; Pantothenate; Vitamin B5 None None None 6.818 5.2325 6.996 6.228 3.498 7.092 7.546 8.382 4.21 6.363 218.9606493_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 6.7685 7.034 8.4435 7.024 7.1935 6.2085 6.898 6.625 9.184 6.638 5.8885 8.376 6.946 8.2545 7.156 8.2275 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 6.318 6.426 5.893 6.9505 2.795 4.696 6.6385 4.518 8.5315 3.9855 7.587 5.0165 6.3785 7.33 9.1585 5.233 5.392 219.0278681_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 4.5985 4.8165 5.0375 4.215 5.214 3.159 4.216 4.5765 5.1805 5.054 3.202 4.881 3.9265 4.778 6.1715 4.778 2.547 219.0619247_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 5.43 7.964 6.7605 5.321 6.7175 6.7815 7.008 7.3235 5.9165 5.1825 6.169 7.697 6.483 2.843 8.723 6.81 2.501 219.1351485_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 5.719 5.333 3.068 4.532 4.24 3.386 5.526 3.157 6.885 2.973 3.653 5.944 5.083 219.1375324_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 3.389 3.893 3.032 6.036 3.99 5.425 3.944 5.215 6.211 3.3745 4.995 2.753 1.3125 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 5.527 4.458 3.302 4.448 3.728 4.247 220.0641051_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 1.831 4.712 4.304 4.45 4.752 220.1197109_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 10.7595 10.6385 9.32 9.785 11.232 12.188 9.906 10.0545 9.1 9.54 11.7645 8.9595 10.3635 11.0295 10.161 10.3055 10.753 220.1346281_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 3.88 5.0285 6.34 3.155 6.055 5.2025 3.685 3.202 2.008 6.64 6.405 221.0144998_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 9.7575 9.5715 8.9545 9.2255 8.54 8.0515 6.783 8.085 7.593 8.689 9.2425 8.488 8.985 9.3555 8.8555 9.1525 8.479 221.0921145_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 6.885 5.606 6.7095 6.118 5.821 6.9335 4.7855 5.3125 7.1755 6.333 5.6805 7.2435 7.5175 7.073 5.425 5.889 7.376 221.0930146_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 4.5235 4.559 4.1175 5.017 4.9875 5.642 3.321 2.388 4.036 3.351 5.969 4.82 5.3235 4.9565 3.794 3.4055 3.3665 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 6.393 5.66 4.4325 5.2135 5.535 4.9695 5.9015 3.944 3.581 4.312 5.4165 3.8685 4.257 5.644 4.54 6.096 3.381 221.1207646_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 8.2705 8.528 7.6695 8.314 7.964 7.5045 6.8645 7.3715 8.397 7.7415 8.1575 7.902 7.811 7.5485 8.562 8.1015 7.427 221.1223192_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 5.161 5.545 4.287 5.0925 3.095 3.729 4.833 2.415 2.6295 5.76 2.592 4.595 0.967 3.595 221.1319139_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 4.88 6.072 5.5775 5.6385 5.582 5.5045 5.7145 4.6705 5.122 6.9245 5.8005 4.375 5.9365 6.221 6.6405 6.3985 5.8725 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 3.337 5.733 4.9535 4.42 5.169 4.1605 5.381 3.6175 2.852 7.04 6.569 2.126 5.8175 5.839 5.101 4.89 4.9375 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 3.485 4.297 4.863 2.776 4.835 5.077 1.947 3.931 4.148 4.7735 1.69 3.841 1.218 2.4825 3.8975 3.065 221.1522253_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 5.6265 5.712 6.693 5.8495 5.8765 6.8025 6.032 3.9745 6.019 6.9645 4.9015 5.2375 5.2295 5.3805 5.6445 6.263 5.994 221.9991328_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 4.696 1.8665 3.7965 4.48 4.383 5.3895 5.886 7.022 5.643 221.9992457_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 6.66 5.9335 5.977 3.043 6.916 3.733 4.946 6.0495 5.4815 6.985 4.8175 5.753 6.0615 7.9385 6.5895 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 2.875 2.355 3.992 8.2515 3.418 3.568 4.674 3.954 4.7135 4.978 3.444 4.052 222.0409901_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 2.519 2.332 4.716 7.399 1.479 5.6025 6.5415 3.13 3.396 6.556 6.8065 3.497 4.078 222.0635948_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 3.523 2.047 3.831 2.2665 3.284 4.208 4.587 3.9725 2.9905 2.581 222.0780814_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 6.1615 4.804 5.489 8.8135 8.0855 4.87 7.405 9.4115 4.8515 6.109 5.9685 9.5425 9.943 5.164 6.145 4.571 6.5685 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 2.76 2.4375 3.292 2.1365 3.159 3.111 2.8 3.593 3.116 2.3885 2.7175 3.678 4.042 4.016 4.517 223.1318280_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 11.271 11.5575 10.4485 11.2235 10.642 10.2975 9.5465 10.07 11.4155 10.3445 10.9115 10.6415 10.2825 10.783 10.9825 10.644 10.327 223.1318515_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 9.331 9.8045 8.4315 9.461 8.8035 8.543 7.5525 8.1425 9.6035 8.3025 8.8155 8.9005 8.194 8.966 8.9755 8.873 8.453 223.1661282_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 3.277 3.5785 2.1115 3.404 2.797 1.5325 1.329 1.231 2.396 2.702 1.929 1.8015 2.3165 3.444 2.487 2.29 1.7345 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 1.326 1.288 0.0085 0.688 1.302 0.446 0.007 0.6935 1.9825 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 4.905 4.113 4.114 5.032 5.56 3.557 5.513 3.209 224.0238123_MZ C8H15NOS2 Un 1.0 None None None None Putative assignment. Lipoamide is the oxidized form of glutathione. (PMID:8957191). Lipoamide is a trivial name for 6,8-dithiooctanoic amide. It is 6,8-dithiooctanoic acid's functional form where the carboxyl group is attached to protein (or any other amine) by an amide linkage (containing -NH2) to an amino group. Lipoamide forms a thioester bond, oxidizing the disulfide bond, with acetaldehyde (pyruvate after it has been decarboxylated). It then transfers the acetaldehyde group to CoA which can then continue in the TCA cycle. (Wikipedia). Lipoamide is an intermediate in glycolysis/gluconeogenesis, citrate cycle (TCA cycle), alanine, aspartate and pyruvate metabolism, and valine, leucine and isoleucine degradation (KEGG:C00248). It is generated from dihydrolipoamide via the enzyme dihydrolipoamide dehydrogenase (EC:1.8.1.4) and then converted to S-glutaryl-dihydrolipoamide via the enzyme oxoglutarate dehydrogenase (EC:1.2.4.2). 1; 2-Dithiolane-3-pentanamide; 5-(1; 2-Dithiolan-3-yl)-pentanamide; 5-(1; 2-Dithiolan-3-yl)pentanamide; 5-(1; 2-Dithiolan-3-yl)valeramide; 5-(Dithiolan-3-yl)valeramide; alpha-Lipoate; alpha-Lipoic acid; alpha-Lipoic acid amide; Dl-6-Thioctic amide; DL-lipoamide; Lipamide; Lipoacin; Lipoamid; Lipoicin; Lipozyme; Lypoaran; Pathoclon; Thioami; Thioctamid; Thioctamide; Thioctic acid amide; Thioctic acid amide (jan); Thiotomin; Ticolin; Vitamin N None None None 4.416 5.458 1.946 1.927 4.302 4.394 6.996 4.7585 6.707 6.072 4.518 224.0797478_MZ C8H15NOS2 Un 1.0 None None None None Lipoamide is the oxidized form of glutathione. (PMID:8957191). Lipoamide is a trivial name for 6,8-dithiooctanoic amide. It is 6,8-dithiooctanoic acid's functional form where the carboxyl group is attached to protein (or any other amine) by an amide linkage (containing -NH2) to an amino group. Lipoamide forms a thioester bond, oxidizing the disulfide bond, with acetaldehyde (pyruvate after it has been decarboxylated). It then transfers the acetaldehyde group to CoA which can then continue in the TCA cycle. (Wikipedia). Lipoamide is an intermediate in glycolysis/gluconeogenesis, citrate cycle (TCA cycle), alanine, aspartate and pyruvate metabolism, and valine, leucine and isoleucine degradation (KEGG:C00248). It is generated from dihydrolipoamide via the enzyme dihydrolipoamide dehydrogenase (EC:1.8.1.4) and then converted to S-glutaryl-dihydrolipoamide via the enzyme oxoglutarate dehydrogenase (EC:1.2.4.2). 1; 2-Dithiolane-3-pentanamide; 5-(1; 2-Dithiolan-3-yl)-pentanamide; 5-(1; 2-Dithiolan-3-yl)pentanamide; 5-(1; 2-Dithiolan-3-yl)valeramide; 5-(Dithiolan-3-yl)valeramide; alpha-Lipoate; alpha-Lipoic acid; alpha-Lipoic acid amide; Dl-6-Thioctic amide; DL-lipoamide; Lipamide; Lipoacin; Lipoamid; Lipoicin; Lipozyme; Lypoaran; Pathoclon; Thioami; Thioctamid; Thioctamide; Thioctic acid amide; Thioctic acid amide (jan); Thiotomin; Ticolin; Vitamin N None None None 7.233 8.2 6.6915 7.385 7.9625 8.105 7.805 9.107 6.3995 4.402 7.0655 9.4075 8.6045 5.1215 7.641 7.4 4.503 224.0882414_MZ C8H15NOS2 Un 1.0 None None None None Putative assignment. Lipoamide is the oxidized form of glutathione. (PMID:8957191). Lipoamide is a trivial name for 6,8-dithiooctanoic amide. It is 6,8-dithiooctanoic acid's functional form where the carboxyl group is attached to protein (or any other amine) by an amide linkage (containing -NH2) to an amino group. Lipoamide forms a thioester bond, oxidizing the disulfide bond, with acetaldehyde (pyruvate after it has been decarboxylated). It then transfers the acetaldehyde group to CoA which can then continue in the TCA cycle. (Wikipedia). Lipoamide is an intermediate in glycolysis/gluconeogenesis, citrate cycle (TCA cycle), alanine, aspartate and pyruvate metabolism, and valine, leucine and isoleucine degradation (KEGG:C00248). It is generated from dihydrolipoamide via the enzyme dihydrolipoamide dehydrogenase (EC:1.8.1.4) and then converted to S-glutaryl-dihydrolipoamide via the enzyme oxoglutarate dehydrogenase (EC:1.2.4.2). 1; 2-Dithiolane-3-pentanamide; 5-(1; 2-Dithiolan-3-yl)-pentanamide; 5-(1; 2-Dithiolan-3-yl)pentanamide; 5-(1; 2-Dithiolan-3-yl)valeramide; 5-(Dithiolan-3-yl)valeramide; alpha-Lipoate; alpha-Lipoic acid; alpha-Lipoic acid amide; Dl-6-Thioctic amide; DL-lipoamide; Lipamide; Lipoacin; Lipoamid; Lipoicin; Lipozyme; Lypoaran; Pathoclon; Thioami; Thioctamid; Thioctamide; Thioctic acid amide; Thioctic acid amide (jan); Thiotomin; Ticolin; Vitamin N None None None 3.682 3.487 4.493 4.3785 4.442 4.8905 4.0845 3.465 1.918 3.9915 3.457 3.7415 3.5955 4.629 4.12 3.3435 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 4.732 4.917 3.554 5.3605 3.8125 2.887 4.6415 3.0385 3.6875 3.2445 5.878 3.5985 4.1465 4.4335 6.4635 4.1025 4.174 225.0769478_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 6.9755 5.872 6.0275 6.977 6.57 6.541 5.829 6.008 6.714 6.31 6.517 6.7395 6.4195 6.2355 6.9075 6.15 6.5915 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 3.9245 3.78 4.0175 5.2025 4.6065 3.406 3.597 4.455 4.382 4.3255 3.589 3.747 3.5975 5.206 5.159 3.6805 225.0908420_MZ C9H14N4O3 Un 1.0 None None None None Carnosine or (6R)-6-(L-Erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin b-Alanyl-L-histidine; b-Alanylhistidine; beta-Alanyl-L-histidine; beta-Alanylhistidine; Carnosine; Ignotine; Karnozin; Karnozzn; L-Carnosine; N-(3-Aminopropanoyl)histidine; N-(b-Alanyl)-L-histidine; N-b-Alanyl-L-Histidine; N-beta-Alanyl-L-Histidine; Sevitin None None None 6.2315 5.305 6.2055 7.302 6.9805 5.95 5.435 6.069 6.5925 6.5115 6.204 6.5915 6.7165 5.788 6.7685 6.5955 6.6155 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 9.6525 9.2505 8.593 9.4435 9.5445 8.505 8.4415 8.4785 8.9525 8.691 9.524 8.393 8.4985 8.432 9.6875 9.1915 8.675 225.1130734_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 2.94 2.853 2.7505 2.531 1.543 2.329 225.1158466_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 7.2735 8.8015 7.5135 8.5645 7.9935 7.4595 6.8285 6.5745 6.372 6.8685 7.857 6.583 7.927 7.6555 8.2085 7.9305 6.7845 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 4.009 4.88 4.1495 5.9765 5.359 4.358 5.2025 4.2255 4.704 5.2535 4.078 3.4965 4.6825 2.8285 6.3975 5.325 4.5335 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 6.217 7.19 5.439 3.886 7.3815 6.132 7.9295 7.0 4.9755 3.8315 7.743 5.485 4.7725 4.9295 9.3105 4.5535 4.7495 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 4.4105 4.56 5.353 4.2065 7.085 4.969 7.557 5.284 4.571 5.405 6.1045 4.9575 4.7095 4.393 4.7395 2.147 3.563 226.1089188_MZ C5H10NO7P_circa Un 1.0 None None None None Provisional assignment. L-Glutamic acid 5-phosphate is an intermediate in the urea cycle and the metabolism of amino groups. It is a substrate of aldehyde dehydrogenase 18 family, member A1 [EC:2.7.2.11 1.2.1.41] (KEGG)In citrulline biosynthesis, it is a substrate of the enzyme glutamate-5-semialdehyde dehydrogenase [EC 1.2.1.41] and in proline synthesis it is a substrate of the enzyme Glutamate 5-kinase [EC 2.7.2.11] (BioCyc). L-gamma-Glutamyl-5-P; L-gamma-Glutamyl-5-phosphate; L-Glutamate 5-phosphate; L-Glutamate-5-phosphate; L-Glutamic acid 5-phosphate; L-Glutamyl 5-phosphate; L-Glutamyl-5-P None None None 7.7775 5.9875 6.2335 5.915 6.0915 5.0005 6.4495 5.18 7.7925 7.69 5.471 8.1495 6.0275 5.6895 5.4365 5.114 7.576 226.1182569_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 8.8475 9.047 8.0555 10.031 8.575 7.983 8.7285 7.315 8.48 7.8355 9.085 8.6635 8.44 8.597 9.2275 7.9105 8.0825 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 10.2615 9.532 10.2665 10.559 8.3195 8.1375 8.6105 7.013 11.0665 10.2375 8.6395 10.4325 8.997 9.91 8.5135 8.8175 9.3835 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 0.528 4.1795 3.198 2.865 4.2905 4.258 3.6045 2.655 3.496 4.678 2.5005 3.6305 2.5885 2.47 1.444 4.2365 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 4.837 7.06 9.508 7.2785 7.035 6.687 8.603 7.104 7.5135 6.1295 7.2595 6.183 7.923 6.271 8.21 8.476 227.0921001_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 2.85 3.667 3.815 4.37 3.807 4.3825 4.413 4.482 3.706 4.217 3.5675 2.2505 4.712 3.707 2.84 3.925 227.0965271_MZ C10H16N2O4 Un 1.0 None None None None Prolylhydroxyproline is a dipeptide. Prolylhydroxyproline is a marker of bone collagen degradation, showing high sensitivity for the diagnosis of osteoporosis. Prolylhydroxyproline has been suggested as a possible alternative to hydroxyproline determination in bone resorption studies. Prolylhydroxyproline is one of the iminodipeptides present in the urine of patients with prolidase deficiency. Prolidase (X-Pro dipeptidase EC 3.4. 13.9) splits iminodipeptides containing C-terminal proline or hydroxyproline (X-Pro or X-Hyp) to X+Pro or X+Hyp. Prolidase deficiency is a rare autosomal recessive disease characterized by chronic ulcerative dermatitis and mental retardation. These patients excrete large amounts of iminodipeptides containing C-terminal proline in the urine due to hereditary prolidase deficiency. (PMID: 12636053, 11863289, 2387877, 1874885, 9586797). (4R)-L-prolyl-4-hydroxy-L-Proline; 4-Hydroxy-1-L-prolyl-Proline; L-4-Hydroxy-1-L-prolyl-Proline; L-Prolyl-L-hydroxyproline; Proline-hydroxyproline; Prolylhydroxyproline; trans-4-Hydroxy-1-L-prolyl-Proline None None None 5.227 6.2385 5.1785 6.166 6.376 5.962 5.884 5.459 5.354 5.394 6.087 5.6095 4.9 5.5695 6.1595 6.51 4.636 227.1046401_MZ C10H16N2O4 Un 1.0 None None None None Prolylhydroxyproline is a dipeptide. Prolylhydroxyproline is a marker of bone collagen degradation, showing high sensitivity for the diagnosis of osteoporosis. Prolylhydroxyproline has been suggested as a possible alternative to hydroxyproline determination in bone resorption studies. Prolylhydroxyproline is one of the iminodipeptides present in the urine of patients with prolidase deficiency. Prolidase (X-Pro dipeptidase EC 3.4. 13.9) splits iminodipeptides containing C-terminal proline or hydroxyproline (X-Pro or X-Hyp) to X+Pro or X+Hyp. Prolidase deficiency is a rare autosomal recessive disease characterized by chronic ulcerative dermatitis and mental retardation. These patients excrete large amounts of iminodipeptides containing C-terminal proline in the urine due to hereditary prolidase deficiency. (PMID: 12636053, 11863289, 2387877, 1874885, 9586797). (4R)-L-prolyl-4-hydroxy-L-Proline; 4-Hydroxy-1-L-prolyl-Proline; L-4-Hydroxy-1-L-prolyl-Proline; L-Prolyl-L-hydroxyproline; Proline-hydroxyproline; Prolylhydroxyproline; trans-4-Hydroxy-1-L-prolyl-Proline None None None 2.378 3.0745 3.63 1.218 3.5235 3.1075 3.1375 2.5785 2.9145 2.0585 4.754 2.4885 2.7575 2.223 4.304 3.305 3.1295 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 1.5595 4.72 4.6115 5.108 3.868 4.473 3.334 4.053 4.728 5.1735 1.8795 4.9255 4.8965 5.085 4.467 3.377 227.1246285_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 4.6295 1.159 4.302 2.9375 4.5185 4.4335 4.2515 3.433 4.181 4.196 5.0195 4.2615 2.8025 3.4385 3.425 2.146 4.621 227.1246508_MZ C12H20O4 Un 1.0 None None None None Traumatic acid is a monounsaturated dicarboxylic acid naturally ocurring in plants. The compound was first isolated from wounded bean plants by American chemists James English Jr. and James Frederick Bonner and Dutch scientist Aire Jan Haagen-Smit in 1939. Traumatic acid is a potent wound healing agent in plants ("wound hormone") that stimulates cell division near a trauma site to form a protective callus and to heal the damaged tissue. It may also act as a growth hormone, especially in inferior plants (e.g. algae). Traumatic acid is biosynthesized in plants by non-enzimatic oxidation of traumatin (12-oxo-trans-10-dodecanoic acid), another wound hormone. At normal conditions, traumatic acid is a solid, crystalized, water insoluble substance. (Z)-2-dodecenedioate; (Z)-2-dodecenedioic acid; 1-Decene-1; 10-dicarboxylic acid; 2-Dodecendioate; 2-Dodecendioic acid; 2-Dodecenedioate; 2-Dodecenedioic acid; 2E-Dodecenedioate; 2E-Dodecenedioic acid; Dodec-2-enedioate; Dodec-2-enedioic acid; Dodec-2c-enedioate; Dodec-2c-enedioic acid; Dodec-2t-enedioate; Dodec-2t-enedioic acid; Dodecanedioate; Dodecanedioic acid; Dodecanedioic acid-2-ene; trans-2-Dodecenedioate; trans-2-Dodecenedioic acid; Trans-traumatate; Trans-traumatic acid; Traumatate None None None 9.4965 9.639 8.919 9.415 9.15 8.6855 8.2745 8.5815 9.7595 9.3165 9.197 8.8545 8.767 8.988 9.714 9.209 8.794 227.1275742_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 3.886 2.426 3.8915 4.584 5.5105 6.023 4.075 5.768 3.5295 3.779 4.9325 2.2785 6.3125 5.3475 5.5 1.853 4.31 227.1280891_MZ C12H20O4 Un 1.0 None None None None Traumatic acid is a monounsaturated dicarboxylic acid naturally ocurring in plants. The compound was first isolated from wounded bean plants by American chemists James English Jr. and James Frederick Bonner and Dutch scientist Aire Jan Haagen-Smit in 1939. Traumatic acid is a potent wound healing agent in plants ("wound hormone") that stimulates cell division near a trauma site to form a protective callus and to heal the damaged tissue. It may also act as a growth hormone, especially in inferior plants (e.g. algae). Traumatic acid is biosynthesized in plants by non-enzimatic oxidation of traumatin (12-oxo-trans-10-dodecanoic acid), another wound hormone. At normal conditions, traumatic acid is a solid, crystalized, water insoluble substance. (Z)-2-dodecenedioate; (Z)-2-dodecenedioic acid; 1-Decene-1; 10-dicarboxylic acid; 2-Dodecendioate; 2-Dodecendioic acid; 2-Dodecenedioate; 2-Dodecenedioic acid; 2E-Dodecenedioate; 2E-Dodecenedioic acid; Dodec-2-enedioate; Dodec-2-enedioic acid; Dodec-2c-enedioate; Dodec-2c-enedioic acid; Dodec-2t-enedioate; Dodec-2t-enedioic acid; Dodecanedioate; Dodecanedioic acid; Dodecanedioic acid-2-ene; trans-2-Dodecenedioate; trans-2-Dodecenedioic acid; Trans-traumatate; Trans-traumatic acid; Traumatate None None None 6.064 6.122 5.509 4.312 6.029 6.372 5.9985 5.3535 5.4045 5.965 6.7915 5.356 5.704 5.119 7.247 6.0755 5.72 227.1289994_MZ C12H20O4 Un 1.0 None None None None Traumatic acid is a monounsaturated dicarboxylic acid naturally ocurring in plants. The compound was first isolated from wounded bean plants by American chemists James English Jr. and James Frederick Bonner and Dutch scientist Aire Jan Haagen-Smit in 1939. Traumatic acid is a potent wound healing agent in plants ("wound hormone") that stimulates cell division near a trauma site to form a protective callus and to heal the damaged tissue. It may also act as a growth hormone, especially in inferior plants (e.g. algae). Traumatic acid is biosynthesized in plants by non-enzimatic oxidation of traumatin (12-oxo-trans-10-dodecanoic acid), another wound hormone. At normal conditions, traumatic acid is a solid, crystalized, water insoluble substance. (Z)-2-dodecenedioate; (Z)-2-dodecenedioic acid; 1-Decene-1; 10-dicarboxylic acid; 2-Dodecendioate; 2-Dodecendioic acid; 2-Dodecenedioate; 2-Dodecenedioic acid; 2E-Dodecenedioate; 2E-Dodecenedioic acid; Dodec-2-enedioate; Dodec-2-enedioic acid; Dodec-2c-enedioate; Dodec-2c-enedioic acid; Dodec-2t-enedioate; Dodec-2t-enedioic acid; Dodecanedioate; Dodecanedioic acid; Dodecanedioic acid-2-ene; trans-2-Dodecenedioate; trans-2-Dodecenedioic acid; Trans-traumatate; Trans-traumatic acid; Traumatate None None None 3.19 5.536 3.034 3.419 3.774 227.1290105_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 3.887 1.206 3.67 3.251 4.073 2.242 3.348 227.1293310_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 2.997 2.474 6.437 3.993 3.005 5.655 3.4495 3.858 5.684 5.183 4.9525 3.297 1.781 1.496 227.1598002_MZ C11H20N2O3 Un 1.0 None None None None L-isoleucyl-L-proline or L-leucyl-L-proline Leu-Pro; Leucylproline None None None 7.0405 6.6185 6.0905 6.771 6.055 6.065 5.514 5.838 7.0865 6.1145 6.2955 5.6375 5.751 6.043 7.035 6.0735 5.953 227.1646815_MZ C11H20N2O3 Un 1.0 None None None None Putative assignment. L-isoleucyl-L-proline or L-leucyl-L-proline Leu-Pro; Leucylproline None None None 8.816 8.094 8.6295 8.042 8.384 8.328 7.7345 7.602 8.14 8.721 9.1405 7.6405 8.1325 7.7285 8.962 8.432 8.171 227.2025787_MZ C11H20N2O3 Un 1.0 None None None None Putative assignment. L-isoleucyl-L-proline or L-leucyl-L-proline Leu-Pro; Leucylproline None None None 5.701 5.7585 3.4365 5.477 1.901 3.0505 4.189 3.8305 5.2935 3.666 5.296 3.9475 2.596 3.328 5.06 3.2005 3.9215 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 6.448 5.289 2.445 4.7895 5.913 5.8095 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 0.203 0.417 2.1915 2.065 0.099 0.117 1.02 3.617 0.9285 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 3.65 3.284 1.471 7.1915 5.423 0.481 3.261 5.2745 4.828 1.4415 4.356 5.53 6.128 2.581 1.6805 3.691 229.0722604_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 4.016 1.847 3.941 2.176 2.1415 3.969 229.0775025_MZ C7H14O7 Un 1.0 None None None None . Sedoheptulose is a ketoheptose, a monosaccharide with seven carbon atoms and a ketone functional group. It is one of the few heptoses found in nature. Sedoheptulose is a seven-carbon ketose sugar originally found in Sedum spectabile, a common perennial garden plant. Later it was shown to be widely distributed in the plants of the Crassulaceae family. The Crassulaceae, or orpine family, is a family of dicotyledons. They store water in their succulent leaves. They are found worldwide, but mostly occur in the Northern Hemisphere and southern Africa, typically in dry and/or cold areas where water may be scarce. The family includes about 1,400 species in 33 genera. As a result, this sugar is often found to be part of the human diet. This sugar, D-sedoheptulose (I), is a significant intermediary compound in the cyclic regeneration of D-ribulose. It also plays an important role as a transitory compound in the cyclic regeneration of D-ribulose for carbon dioxide fixation in plant photosynthesis. -- www.accessscience.com. Altro-Heptulose; D-Altro-2-heptulose; D-Altro-hept-2-ulose; Volemulose None None None 10.413 10.614 9.6135 10.3665 9.9035 9.2275 8.6875 9.119 10.6145 9.502 10.271 10.004 9.648 9.6765 10.365 9.8505 9.303 229.1061615_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 5.2475 4.3375 4.392 4.358 5.4835 3.1755 5.18 4.7995 4.672 4.842 5.0815 4.6895 4.9835 4.393 5.0335 4.7355 5.5955 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 1.778 1.947 2.119 1.465 229.1213537_MZ C12H22O4 Un 1.0 None None None None Dodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704). 1; 10-Decanedicarboxylate; 1; 10-Decanedicarboxylic acid; 1; 10-Dicarboxydecane; 1; 12-Dodecanedioate; 1; 12-Dodecanedioic acid; Corfree M 2; Decamethylenedicarboxylate; Decamethylenedicarboxylic acid; Dodecanedioate; Dodecanedioic acid; N-Dodecane-a; w-dioate; N-Dodecane-a; w-dioic acid; N-Dodecanedioate; N-Dodecanedioic acid; SL-AH None None None 4.5585 7.7665 7.7725 5.38 6.723 3.0415 5.3 5.3845 4.213 6.6535 4.8555 4.837 5.0725 3.771 6.6695 7.386 6.0055 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 6.8485 6.129 6.809 6.669 7.131 6.144 7.962 5.5895 6.0585 6.6 7.0465 7.7885 6.5165 6.194 7.5245 7.1005 6.523 229.1387451_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 7.983 8.259 7.7915 7.582 8.0105 7.7535 7.2675 7.2925 7.967 7.7585 7.828 7.2635 8.06 7.681 7.925 7.878 7.5405 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 7.0605 6.8415 6.7565 7.38 7.033 6.1715 6.0885 6.832 7.14 6.4415 6.586 6.689 6.7945 6.6155 7.0805 6.9395 6.235 229.1442926_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 4.579 2.297 4.026 2.234 3.345 1.692 4.502 2.1595 2.217 2.643 5.495 2.907 4.463 4.849 2.197 5.4155 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 2.171 1.284 4.956 4.091 0.992 5.633 2.135 229.1447244_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 5.527 7.148 5.6095 6.104 229.1514032_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 6.796 5.5325 9.335 7.689 5.495 4.107 5.3045 5.0235 9.0115 8.57 4.4105 7.9245 4.788 8.161 5.221 7.622 6.393 229.1521810_MZ C12H22O4 Un 1.0 None None None None Dodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704). 1; 10-Decanedicarboxylate; 1; 10-Decanedicarboxylic acid; 1; 10-Dicarboxydecane; 1; 12-Dodecanedioate; 1; 12-Dodecanedioic acid; Corfree M 2; Decamethylenedicarboxylate; Decamethylenedicarboxylic acid; Dodecanedioate; Dodecanedioic acid; N-Dodecane-a; w-dioate; N-Dodecane-a; w-dioic acid; N-Dodecanedioate; N-Dodecanedioic acid; SL-AH None None None 5.239 6.103 10.498 9.349 6.564 5.2425 5.9135 5.6535 10.726 9.1515 5.6265 9.028 5.694 8.9485 6.2435 8.6945 7.468 229.1523284_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 9.791 9.365 11.0875 9.548 8.9545 7.713 8.158 7.521 10.6505 11.423 8.603 10.7515 8.6905 9.4565 8.459 9.3175 9.619 229.1559463_MZ C12H22O4 Un 1.0 None None None None Dodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704). 1; 10-Decanedicarboxylate; 1; 10-Decanedicarboxylic acid; 1; 10-Dicarboxydecane; 1; 12-Dodecanedioate; 1; 12-Dodecanedioic acid; Corfree M 2; Decamethylenedicarboxylate; Decamethylenedicarboxylic acid; Dodecanedioate; Dodecanedioic acid; N-Dodecane-a; w-dioate; N-Dodecane-a; w-dioic acid; N-Dodecanedioate; N-Dodecanedioic acid; SL-AH None None None 4.597 4.46 4.513 1.939 2.103 3.874 1.889 2.8245 3.12 4.927 2.1875 2.782 3.967 3.391 229.1560519_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 10.7295 4.0535 7.87 6.15 2.736 4.4675 4.152 2.092 5.744 6.9905 4.63 8.9845 5.3645 6.3205 3.177 4.905 6.583 229.1561249_MZ C12H22O4 Un 1.0 None None None None Dodecanedioic acid is a dicarboxylic acid which is water soluble and involves in a metabolic pathway intermediate to those of lipids and carbohydrates. (PMID 9591306). Dodecanedioid acid is an indicator of hepatic carnitine palmitoyltransferase I (CPT IA) deficiency. CPT IA deficiency is characterized by hypoketotic dicarboxylic aciduria with high urinary levels of dodecanedioic acid. This C12 dicarboxylic aciduria suggests that carnitine palmitoyltransferase I may play a role in the uptake of long-chain dicarboxylic acids by mitochondria after their initial shortening by beta-oxidation in peroxisomes. (PMID: 16146704). 1; 10-Decanedicarboxylate; 1; 10-Decanedicarboxylic acid; 1; 10-Dicarboxydecane; 1; 12-Dodecanedioate; 1; 12-Dodecanedioic acid; Corfree M 2; Decamethylenedicarboxylate; Decamethylenedicarboxylic acid; Dodecanedioate; Dodecanedioic acid; N-Dodecane-a; w-dioate; N-Dodecane-a; w-dioic acid; N-Dodecanedioate; N-Dodecanedioic acid; SL-AH None None None 5.192 5.984 4.946 3.743 2.748 3.055 3.6885 3.813 5.4065 4.2285 3.8355 2.721 2.758 4.897 4.403 4.047 230.0441170_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 8.3985 7.9105 8.041 12.525 10.696 8.272 10.538 12.7175 8.2275 7.2695 9.8365 12.918 13.307 7.1275 8.4225 7.902 9.352 230.0835408_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 3.661 6.259 3.693 1.508 3.876 4.861 1.774 3.31 2.763 3.899 230.1053789_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 4.047 5.4645 4.087 6.75 5.6215 7.235 6.562 3.944 4.808 4.377 7.2275 4.7 3.319 3.934 4.2995 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 4.395 3.941 2.59 5.2865 2.933 5.0925 5.911 3.346 3.965 6.1925 5.328 3.057 2.372 230.1876749_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 10.435 8.422 11.081 8.399 7.7475 7.3855 6.88 11.834 8.7155 8.703 8.4395 8.9335 11.5465 9.511 9.3045 7.52 7.192 230.2491150_MZ C10H13NO4_circa Un 1.0 None None None None Provisional assignment. 3-Methoxytyrosine or Methyldopa 3-Methoxy-tyrosine; 3-Methoxytyrosine; 3-O-Methyldopa; L-3-Methoxy tyrosine; L-3-Methoxytyrosine; L-4-Hydroxy-3-methoxyphenylalanine; Vanilalanine None None None 8.395 8.9695 7.809 8.2925 7.8845 7.4655 6.7915 7.3925 8.585 7.5335 8.084 7.9065 7.395 7.701 8.679 7.923 7.3065 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 4.386 6.1965 5.887 5.2905 6.565 5.913 7.0175 5.636 3.2115 9.0605 2.316 4.297 5.9685 4.35 231.0970065_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 11.129 7.667 10.9785 8.0725 6.41 7.9715 9.057 7.137 11.371 10.0565 9.276 11.0365 9.066 11.021 7.2305 9.918 9.7635 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 2.472 4.364 3.05 3.393 2.9985 4.2585 3.265 3.4135 2.539 4.867 2.5725 3.7945 1.3035 2.659 4.052 2.771 231.1101693_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 3.405 0.761 0.108 0.844 231.1146118_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 3.1065 1.88 3.905 2.844 2.0755 4.634 3.3625 3.752 2.4165 1.9545 2.747 1.865 2.998 3.045 231.1241966_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 3.833 1.3725 4.04 3.6 3.5665 3.812 2.059 3.945 2.163 2.928 4.566 2.727 1.638 231.1351665_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 4.166 4.7 4.177 4.0355 4.7955 4.864 2.729 3.625 5.2485 4.35 2.096 4.4315 3.13 4.8635 4.8615 4.573 231.1352983_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 3.9305 3.3 4.075 3.707 6.751 2.205 4.158 2.4285 4.7805 6.303 1.674 4.016 3.3305 5.1025 4.008 3.7135 231.1354213_MZ C10H20N2O4 Un 1.0 None None None None Spermic acid 2 is a diamide which is identified as urinary metabolites. of putrescine and spermine, and was subsequently identified and quantified. in urines of healthy persons and cancer patients. 1; 4-Butanediamine-N; N'-dipropanoate; 1; 4-Butanediamine-N; N'-dipropanoic acid; ASpA; N; N'-Bis(2-carboxyethyl)-1; 4-diaminobutane; Tetramethylenediamine-N; N'-dipropionate; Tetramethylenediamine-N; N'-dipropionic acid None None None 8.9165 7.915 3.93 4.621 7.326 7.8575 4.502 3.39 3.5975 5.6515 231.1361512_MZ C10H20N2O4 Un 1.0 None None None None Spermic acid 2 is a diamide which is identified as urinary metabolites. of putrescine and spermine, and was subsequently identified and quantified. in urines of healthy persons and cancer patients. 1; 4-Butanediamine-N; N'-dipropanoate; 1; 4-Butanediamine-N; N'-dipropanoic acid; ASpA; N; N'-Bis(2-carboxyethyl)-1; 4-diaminobutane; Tetramethylenediamine-N; N'-dipropionate; Tetramethylenediamine-N; N'-dipropionic acid None None None 4.61 3.993 5.838 3.05 4.6655 3.378 4.6205 5.3305 1.629 3.332 3.548 5.517 3.936 1.3435 231.1406666_MZ C10H20N2O4 Un 1.0 None None None None Spermic acid 2 is a diamide which is identified as urinary metabolites. of putrescine and spermine, and was subsequently identified and quantified. in urines of healthy persons and cancer patients. 1; 4-Butanediamine-N; N'-dipropanoate; 1; 4-Butanediamine-N; N'-dipropanoic acid; ASpA; N; N'-Bis(2-carboxyethyl)-1; 4-diaminobutane; Tetramethylenediamine-N; N'-dipropionate; Tetramethylenediamine-N; N'-dipropionic acid None None None 6.242 8.1655 8.1125 6.5625 6.91 9.384 7.1425 7.7805 6.544 7.084 7.7525 5.696 7.947 7.3485 7.732 9.0215 5.8125 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 10.4495 6.8945 6.9735 6.3705 7.0995 4.6235 5.9995 3.0815 8.5235 9.8625 6.5525 8.429 6.788 8.0605 5.564 7.744 9.03 231.1699465_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 0.048 3.268 3.149 1.725 2.177 231.1703854_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 6.677 6.3805 6.0135 4.088 7.066 5.4425 7.5205 5.3885 7.3195 7.7175 6.3425 5.7265 6.24 6.599 5.527 7.401 7.5095 231.9685096_MZ C10H19NO5_circa Un 1.0 None None None None Provisional assignment. Hydroxypropionylcarnitine Hydroxypropionyl-L-carnitine None None None 5.394 4.881 7.213 4.313 3.58 6.904 6.633 4.3395 5.245 3.2045 4.221 1.706 5.719 232.0596310_MZ C10H19NO5 Un 1.0 None None None None Putative assignment. Hydroxypropionylcarnitine Hydroxypropionyl-L-carnitine None None None 6.451 6.393 6.2705 5.906 5.888 5.482 6.389 5.56 6.131 5.3295 7.6455 5.6855 5.165 6.123 7.017 6.0445 5.9505 232.0957024_MZ C10H19NO5 Un 1.0 None None None None Hydroxypropionylcarnitine Hydroxypropionyl-L-carnitine None None None 10.488 10.764 9.5435 10.7305 10.904 10.9895 8.5075 10.107 10.6495 9.59 10.806 10.425 10.9815 11.3685 10.5375 9.8505 10.766 232.0963494_MZ C10H19NO5 Un 1.0 None None None None Hydroxypropionylcarnitine Hydroxypropionyl-L-carnitine None None None 8.416 8.3375 7.367 7.707 8.366 8.8465 5.903 7.7255 8.124 7.3965 9.125 8.183 9.013 9.5215 8.0355 6.636 8.6925 232.1009795_MZ C10H19NO5 Un 1.0 None None None None Hydroxypropionylcarnitine Hydroxypropionyl-L-carnitine None None None 3.774 4.396 7.0675 6.3305 3.571 7.028 2.8605 5.583 8.2125 5.3675 5.086 7.6875 4.568 7.35 6.3965 6.3905 3.1135 232.1386223_MZ C10H19NO5 Un 1.0 None None None None Hydroxypropionylcarnitine Hydroxypropionyl-L-carnitine None None None 4.286 4.38 4.851 4.0685 3.7425 4.439 4.586 3.591 5.5975 4.657 3.577 4.1435 4.196 4.5585 4.3615 4.929 233.0436808_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 5.488 4.8015 4.651 2.626 4.976 0.917 4.776 4.74 3.9295 5.136 4.767 4.459 4.17 3.689 6.6975 4.9525 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 8.1725 1.893 3.92 7.2345 233.0668367_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 8.237 1.523 2.438 5.137 1.965 1.814 4.6375 2.217 233.0825885_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 4.731 5.8095 6.0305 4.6975 5.508 4.767 5.2935 4.8715 5.4035 5.861 4.9245 5.9895 4.833 4.955 5.049 5.88 4.7965 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 5.1 4.768 0.241 5.2355 4.314 4.09 4.477 3.9455 2.6575 0.426 2.5905 0.867 1.6175 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 7.6305 3.89 7.562 6.699 4.721 3.745 2.046 2.76 6.1225 6.8655 4.091 6.929 5.356 5.418 2.842 7.526 5.9985 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 4.339 5.151 5.0695 5.7435 4.386 5.783 5.544 3.841 5.773 8.264 2.7725 4.8895 3.6565 5.5225 4.896 4.486 233.1504185_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 2.492 2.715 5.971 3.46 4.0085 2.6155 3.628 5.965 3.48 4.968 4.235 0.01 233.1525898_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 0.494 0.525 3.275 3.228 2.245 0.655 0.155 2.953 3.223 2.276 1.8435 0.658 1.1125 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 7.78 3.646 4.246 2.216 7.809 2.2385 7.0435 2.6185 2.805 1.857 3.542 1.2665 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 4.085 5.148 7.162 6.338 2.1285 4.2215 7.366 5.548 6.222 4.736 3.944 5.429 4.572 3.866 3.3825 6.399 3.9245 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 5.283 4.5365 5.598 3.1125 3.693 4.9785 5.425 5.108 5.169 2.8555 5.745 4.272 3.5595 5.0705 2.683 4.8035 3.908 234.1112026_MZ C10H9N5O Un 1.0 None None None None Putative assignment. Kinetin can react with UDP-D-glucose to produce kinetin-7-N-glucoside or kinetin-9-N-glucoside, with UDP as a byproduct. The reaction is catalyzed by UDP glycosyltransferase. Kinetin is a hormone derived from plants. 6-(Furfurylamino)purine; 6-Furfuryladenine; 6-Furfurylaminopurine; 6-[(Furan-2-ylmethyl)amino]-9H-purine; Furan-2-ylmethyl-(9H-purin-6-yl)-amin; Furfuryl(purin-6-yl)amine; N(Sup6)-(Furfurylamino)purine; N(Sup6)-Furfuryladenine; N-(2-Furanylmethyl)-1H-Purin-6-amine; N-(2-Furylmethyl)-1H-purin-6-amine; N-(2-Furylmethyl)-9H-purin-6-amine; N-(2-Furylmethyl)-N-(9H-purin-6-yl)amine; N-1H-Purin-6-yl-2-Furanmethanamine; N-Furfuryl-Adenine; N-Furfuryladenine; N6-(Furfurylamino)purine; N6-Furfuryladenine None None None 7.8715 7.698 6.19 7.441 8.349 7.951 5.5015 6.812 5.168 7.314 8.7605 5.305 8.4825 9.378 7.2535 6.7845 8.5365 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 10.2565 10.185 8.5495 9.954 10.575 8.7275 8.253 9.06 8.775 9.39 10.8495 8.174 10.6925 11.4655 9.7065 9.3545 10.72 234.1227390_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 0.247 3.631 1.184 2.1825 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 2.654 1.308 3.29 3.108 1.768 4.466 1.92 4.442 3.524 3.687 4.4 234.1501754_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 3.546 3.4055 4.2475 2.934 3.063 3.5365 3.331 2.8445 3.709 3.178 1.405 3.033 2.852 235.0307935_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 4.3855 5.9155 1.3335 3.703 6.93 2.3995 4.749 0.6875 5.401 6.7295 1.2035 3.7145 4.404 3.859 0.3445 4.1335 235.0348866_MZ C15H24O2_circa Un 1.0 None None None None Provisional assignment. Capsidiol is a phytoalexin, a natural fungicide present in pepper. (PMID: 10335386). Capsidiol shows bacteriostatic properties in vitro against Helicobacter pylori with a minimum inhibitory concentration (MIC) of 200 microg/mL. (PMID: 17002415). Capsidiol is a bicyclic, dihydroxylated sesquiterpene produced by several solanaceous species in response to a variety of environmental stimuli. It is the primary antimicrobial compound produced by Nicotiana tabacum in response to fungal elicitation, and it is formed via the isoprenoid pathway from 5-epi-aristolochene. (PMID: 11556809). Capsidiol None None None 5.005 6.052 5.6005 4.6355 5.2725 5.0235 6.2465 5.537 4.8255 5.1915 6.3605 5.3635 7.902 6.0375 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 6.7005 4.0725 3.709 4.579 4.2455 2.892 8.655 6.371 4.2235 6.387 2.307 4.8345 2.941 5.4675 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 8.1255 7.43 6.9645 7.182 7.6505 6.3005 6.803 6.468 6.1025 7.8805 7.836 6.0055 7.6195 7.357 8.166 7.934 7.264 235.1394077_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 7.4275 7.641 6.2105 6.4905 6.0785 5.862 5.8255 6.0935 7.1665 6.9985 7.0105 6.053 6.308 6.9745 7.04 6.7435 6.288 235.1401920_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 8.906 9.0045 8.4995 9.043 8.532 8.235 7.6635 8.097 9.1995 8.587 8.7025 8.4715 8.222 8.2285 9.029 8.6875 8.279 235.1651788_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 1.3295 3.033 1.011 0.813 3.438 2.788 2.177 3.3765 2.298 2.4575 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 9.877 10.06 9.1405 9.537 9.5065 8.983 8.502 9.044 10.0405 9.1955 9.718 9.46 9.1585 9.2405 9.8645 9.412 8.9665 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 2.559 2.0765 0.292 2.523 1.801 0.858 2.1625 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 1.988 4.4055 2.952 4.5825 5.994 3.141 236.0675678_MZ C9H11N5O3 Un 1.0 None None None None Sepiapterin or Biopterin or D-Biopterin or Orinapterin or Dyspropterin or Primapterin or 8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid (-)-Biopterin; (1'R; 1'S) Biopterin; 2-Amino-6-(L-erythro-1; 2-dihydroxypropyl)-4(3H)-Pteridi; 6-Biopterin; Biopterin; L-Biopterin; L-Erythro-Biopterin; Pterin H B2; [S-(R*; S*)]-2-amino-6-(1; 2-dihydroxypropyl)-4(1H)-Pteridi None None None 2.67 2.114 3.3525 1.389 4.208 2.799 4.622 3.2485 2.283 2.358 1.853 236.9723666_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 7.7525 7.268 5.0035 4.572 6.58 7.1175 5.858 5.503 4.2465 6.216 7.171 6.759 6.7455 6.7785 6.091 4.6095 6.5295 237.0087806_MZ C7H6O6S Un 1.0 None None None None 5-Sulfosalicylic acid is a derivative of salicylic acid, a common anti-inflammatory drug. Sulfosalicylic acid is used in urine tests to determine urine protein content. The chemical causes the precipitation of dissolved proteins, which is measured from the degree of turbidity. It is also used for integral colour anodizing. -Wikipedia. 2-Hydroxysulfo-Benzoate; 2-Hydroxysulfo-Benzoic acid; 5-Sulfo-Salicylic acid; 5-Sulfosalicylate; 5-Sulfosalicylic acid; 5-Sulphosalicylic acid; Salicylsulfonic acid; Sulfosalicylic acid; Sulphosalicylic acid None None None 9.9445 9.7655 9.7125 9.616 8.16 7.783 5.8765 9.2215 10.4435 6.993 7.5415 7.928 8.854 10.166 10.0765 6.895 5.7605 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 8.003 5.2295 8.2165 9.3515 6.486 6.8045 7.6855 5.7345 10.3315 7.547 5.776 8.4045 6.6105 9.193 5.954 8.797 6.9485 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 6.34 4.395 7.017 2.9065 3.8995 2.891 5.3675 5.4285 6.062 5.0125 4.079 5.836 2.192 4.7285 4.1185 4.985 237.1464880_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 3.557 4.363 4.1625 2.859 4.3545 4.43 2.6975 3.511 4.172 5.4625 2.913 3.8065 3.169 4.711 4.6105 3.5465 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 4.819 4.4405 5.848 4.656 5.564 3.9835 5.1095 3.569 4.3665 6.108 5.604 4.22 5.296 3.787 6.6685 6.1865 5.4045 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 6.7045 7.203 7.285 7.2915 6.7515 7.9985 7.3155 6.8935 6.202 7.302 7.9465 6.051 7.479 6.7615 7.375 7.9825 6.388 237.1592474_MZ C7H6O6S_circa Un 1.0 None None None None Provisional assignment. 5-Sulfosalicylic acid is a derivative of salicylic acid, a common anti-inflammatory drug. Sulfosalicylic acid is used in urine tests to determine urine protein content. The chemical causes the precipitation of dissolved proteins, which is measured from the degree of turbidity. It is also used for integral colour anodizing. -Wikipedia. 2-Hydroxysulfo-Benzoate; 2-Hydroxysulfo-Benzoic acid; 5-Sulfo-Salicylic acid; 5-Sulfosalicylate; 5-Sulfosalicylic acid; 5-Sulphosalicylic acid; Salicylsulfonic acid; Sulfosalicylic acid; Sulphosalicylic acid None None None 7.5925 6.161 8.416 5.461 7.9345 5.782 6.8065 9.1175 9.916 7.8645 4.8645 7.4075 5.548 5.4345 10.074 8.1475 5.553 237.1606311_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 9.5135 6.9995 6.383 4.5895 1.897 4.35 8.2205 6.1425 3.692 2.199 6.6795 2.9145 6.3615 8.5935 1.274 237.1836290_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 5.449 3.992 5.6 4.004 4.316 4.3155 3.658 3.492 3.206 4.9795 0.454 3.6695 3.859 4.8745 4.7025 4.094 238.0731372_MZ C9H13N5O3 Un 1.0 None None None None Dihydrobiopterin or 6-Lactoyltetrahydropterin or 4a-Carbinolamine tetrahydrobiopterin or 1-hydroxy-2-Oxopropyl tetrahydropterin (6R)-6-(L-erythro-1; 2-Dihydroxypropyl)-7; 8-dihydro-6H-pterin; (S-(R*; S*))-2-amino-6-(1; 2-dihydroxypropyl)-7; 8-dihydro-4(1H)-Pteridi; 2-Amino-6-((1R; 2S)-1; 2-dihydroxypropyl)-7; 8-dihydro-4(1H)-Pteridi; 2-Amino-6-(1; 2-dihydroxypropyl)-7; 8-dihydro-4(1H)-Pteridi; 6; 7-Dihydrobiopterin; 7; 8-Dihydro-L-biopterin; 7; 8-Dihydrobiopterin; BH2; Dihydrobiopterin; L-Erythro-1-(2-amino-7; 8-dihydro-4-hydroxy-6-pteridinyl)-1; 2-Propanediol; L-Erythro-7; 8-Dihydrobiopterin; L-Erythro-Dihydrobiopterin; L-Erythro-q-Dihydrobiopterin; Quinoid-dihydrobiopterin; Quinonoid dihydrobiopterin None None None 4.328 5.219 6.4455 4.641 5.3675 10.65 9.4505 4.8945 4.4405 4.1095 6.9115 8.1285 4.849 3.137 7.1075 3.8225 5.212 238.0836851_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 3.515 5.111 3.9835 6.045 5.062 6.5125 4.978 3.6485 4.626 6.9295 4.6045 4.4885 4.4155 3.586 238.1174917_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 1.765 5.849 2.053 4.248 6.814 5.111 6.523 5.543 5.372 4.018 5.8645 4.102 4.432 4.832 4.092 4.288 238.1176996_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 6.266 9.7135 6.5285 3.099 8.2275 5.4815 3.8225 11.646 9.236 5.5725 9.6215 2.655 5.7675 8.1175 3.3325 8.635 238.1540769_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 1.019 1.179 1.0535 1.955 0.028 0.232 0.002 1.949 239.0027683_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 7.082 5.832 6.8165 6.637 4.22 4.191 4.883 5.9225 6.679 4.3355 4.9245 6.17 5.9415 7.2855 7.124 6.117 2.7915 239.0654902_MZ C10H16N4O3 Un 1.0 None None None None Putative assignment. Anserine or Homocarnosine or Balenine Anserine; beta-Alanyl-N(pai)-methyl-L-histidine; L-Anserine; L-N-b-Alanyl-3-methyl-Histidine; L-N-beta-Alanyl-3-methyl-Histidine; N-b-Alanyl-3-methyl-L-Histidine; N-beta-Alanyl-3-methyl-L-histidine None None None 9.5275 9.659 8.7695 9.266 9.1465 8.194 7.902 8.1165 9.7365 8.8115 9.418 8.904 8.9445 8.83 9.3625 9.048 8.491 239.0945965_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 3.798 4.093 4.6765 3.9195 4.873 3.9525 4.442 4.217 5.175 4.034 2.9975 2.912 3.551 4.359 3.1545 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 0.007 2.9655 2.073 2.739 1.279 1.506 1.699 2.206 3.366 239.0976613_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 3.9015 3.7835 3.626 4.6275 2.97 1.539 3.932 2.0145 3.226 1.003 5.154 3.0085 3.694 3.032 6.1665 4.0185 3.761 239.0978287_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 3.607 3.627 2.666 4.393 3.504 2.781 2.42 1.642 1.92 3.9475 2.749 3.178 3.681 5.4455 3.1875 2.178 239.0994878_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 2.815 3.874 1.8485 2.04 239.1074745_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 5.4185 6.757 6.6615 5.3575 5.8705 7.1105 5.6905 5.366 5.136 6.3495 6.827 5.646 5.938 6.1435 6.117 6.598 5.816 239.1130455_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 2.15 3.6235 2.356 6.339 1.422 4.037 3.431 2.681 5.948 239.1247017_MZ C10H16N4O3 Un 1.0 None None None None Anserine or Homocarnosine or Balenine Anserine; beta-Alanyl-N(pai)-methyl-L-histidine; L-Anserine; L-N-b-Alanyl-3-methyl-Histidine; L-N-beta-Alanyl-3-methyl-Histidine; N-b-Alanyl-3-methyl-L-Histidine; N-beta-Alanyl-3-methyl-L-histidine None None None 9.379 9.3765 8.579 9.2485 8.903 8.93 7.8405 8.6395 9.4555 8.5155 8.8415 8.737 8.509 8.657 9.522 9.158 8.74 239.1287571_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 8.056 8.1135 7.404 8.2165 7.7675 7.214 6.7565 7.102 7.7875 7.753 7.9415 7.279 7.507 6.5215 8.1885 7.94 7.457 239.1509601_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 3.472 3.9175 3.984 2.8675 3.262 2.772 2.082 3.253 4.245 4.177 2.392 3.279 3.0465 1.995 2.572 3.7735 239.1521381_MZ C10H16N4O3 Un 1.0 None None None None Putative assignment. Anserine or Homocarnosine or Balenine Anserine; beta-Alanyl-N(pai)-methyl-L-histidine; L-Anserine; L-N-b-Alanyl-3-methyl-Histidine; L-N-beta-Alanyl-3-methyl-Histidine; N-b-Alanyl-3-methyl-L-Histidine; N-beta-Alanyl-3-methyl-L-histidine None None None 7.9185 8.111 7.29 7.8655 7.4115 7.074 6.329 6.8565 7.777 6.9735 7.7505 7.3175 6.852 7.2735 7.854 7.402 6.8915 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 4.9775 6.029 7.0385 6.706 6.2175 6.641 6.1035 5.5315 4.464 7.0245 6.201 5.033 6.286 5.3995 6.623 7.098 5.9975 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 4.097 1.816 3.35 1.507 5.787 2.8195 5.214 3.541 4.9555 2.945 240.0721940_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 3.371 2.292 4.661 5.0685 3.8435 1.521 4.71 6.147 5.525 5.351 240.0852770_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 4.077 6.421 0.979 3.1385 2.155 0.893 3.504 4.08 240.0894561_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 3.225 4.0545 4.646 4.669 9.166 4.7135 7.2855 5.918 3.7595 4.66 4.4785 4.5715 3.0455 3.8605 5.764 3.8365 7.596 240.0937084_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 4.305 2.22 4.883 3.403 4.0655 3.123 4.459 4.317 2.125 4.85 3.002 240.1208723_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 3.749 1.834 1.66 3.679 4.05 3.753 3.3735 1.317 1.85 2.538 5.4875 2.981 3.4165 3.4985 2.693 3.204 0.939 240.1216002_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 3.072 2.706 4.849 2.904 0.141 3.43 1.018 3.229 2.003 240.1236487_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 3.409 1.476 2.962 2.753 2.627 241.0025321_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 7.913 9.8755 7.727 9.102 7.498 7.2695 10.361 8.3625 8.7975 7.7895 7.9225 7.4705 8.4425 8.911 8.643 8.2575 9.446 241.0628327_MZ C6H11O8P Un 1.0 None None None None Putative assignment. Inositol cyclic phosphate is a substrate for Annexin A3. 1D-Myo-Inositol 1; 2-cyclic phosphate; D-Myo-Inositol 1; 2-cyclic phosphate; Inositol 1; 2-cyclic phosphate; Inositol cyclic phosphate; Inositol cyclic-1; 2-monophosphate; Myo-Inositol 1; 2-cyclic phosphate None None None 8.227 8.642 8.027 8.0395 8.4205 7.1985 6.8685 6.8235 8.8395 7.9085 8.6375 7.6475 8.5105 8.3075 8.904 8.4035 7.905 241.0783584_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 3.0465 5.415 4.4025 3.9475 5.436 3.8615 4.933 3.8935 4.6165 5.568 5.198 4.306 4.777 3.317 6.331 5.818 4.838 241.0829115_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 4.5705 7.972 10.1165 8.6265 4.346 7.408 9.4835 7.6115 8.398 7.8035 8.5355 6.835 5.068 7.3715 6.353 9.1835 8.801 241.1054029_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 2.794 1.979 3.28 2.3275 1.233 2.585 0.074 4.3335 2.476 2.297 241.1054912_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 6.862 5.1445 6.055 5.613 6.0995 5.758 5.4835 5.664 5.574 6.4795 6.8825 5.4405 6.266 6.6375 6.2775 6.674 5.8845 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 2.155 2.515 4.153 1.779 3.413 1.201 3.7795 2.574 1.507 241.1082232_MZ C14H26O3 Un 1.0 None None None None Putative assignment. 3-Oxo-tetradecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-tetradecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxo-tetradecanoate; 3-Oxo-tetradecanoic acid; 3-Oxotetradecanoate; 3-Oxotetradecanoic acid None None None 7.379 6.5265 6.825 7.8755 6.789 7.1555 7.1075 6.2895 6.8915 6.24 7.357 6.8665 6.6055 5.9895 7.775 6.5845 6.975 241.1083126_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 2.176 0.463 3.7 1.647 2.869 3.35 241.1131663_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 5.975 7.2525 6.437 8.4825 6.1855 5.81 5.7675 5.8395 6.4755 5.022 6.725 6.1095 7.1265 6.6065 8.0275 6.719 6.596 241.1141543_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 7.061 7.6105 7.3695 9.0155 7.286 6.746 6.9105 7.0225 8.0485 6.079 7.3585 7.524 7.6715 7.092 8.0985 7.4475 6.6365 241.1383765_MZ C14H26O3 Un 1.0 None None None None Putative assignment. 3-Oxo-tetradecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-tetradecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxo-tetradecanoate; 3-Oxo-tetradecanoic acid; 3-Oxotetradecanoate; 3-Oxotetradecanoic acid None None None 5.4845 5.769 2.954 3.287 4.7945 4.075 3.3305 4.34 3.3565 5.5315 3.448 3.5815 3.8565 5.147 4.903 241.1405981_MZ C14H26O3 Un 1.0 None None None None Putative assignment. 3-Oxo-tetradecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-tetradecanoic acid is converted from Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxo-tetradecanoate; 3-Oxo-tetradecanoic acid; 3-Oxotetradecanoate; 3-Oxotetradecanoic acid None None None 7.539 7.2035 6.845 7.4405 6.797 6.732 5.7115 5.677 7.313 6.922 6.8435 6.5315 6.3265 6.912 7.177 7.031 6.8425 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 2.961 2.8455 2.148 1.982 2.626 5.1435 2.505 1.8955 3.636 3.5455 242.0785227_MZ C12H21NO4 Un 1.0 None None None None Putative assignment. Tiglylcarnitine is detected in the urinary organic acid and blood spot acylcarnitine profiles in patients with mitochondrial acetoacetyl-CoA thiolase (T2) deficiency -- an inborn error of metabolism affecting isoleucine and ketone bodies in the catabolic process. (PubMed ID 14518824 ). Tiglyl-L-carnitine None None None 4.268 3.965 5.66 5.103 3.599 3.731 5.0005 5.422 0.065 4.19 242.0945951_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 5.489 6.389 8.5875 9.286 9.2975 6.6495 7.9655 8.634 5.852 8.874 6.3725 3.496 10.018 8.9265 242.1043309_MZ C12H21NO4 Un 1.0 None None None None Putative assignment. Tiglylcarnitine is detected in the urinary organic acid and blood spot acylcarnitine profiles in patients with mitochondrial acetoacetyl-CoA thiolase (T2) deficiency -- an inborn error of metabolism affecting isoleucine and ketone bodies in the catabolic process. (PubMed ID 14518824 ). Tiglyl-L-carnitine None None None 4.513 3.784 5.719 4.069 5.271 4.806 5.42 3.9635 4.47 5.163 5.095 3.972 5.409 3.5785 3.7775 5.584 5.7415 242.1178146_MZ C12H21NO4 Un 1.0 None None None None Tiglylcarnitine is detected in the urinary organic acid and blood spot acylcarnitine profiles in patients with mitochondrial acetoacetyl-CoA thiolase (T2) deficiency -- an inborn error of metabolism affecting isoleucine and ketone bodies in the catabolic process. (PubMed ID 14518824 ). Tiglyl-L-carnitine None None None 5.2155 6.984 5.8615 8.2645 6.066 4.573 4.9335 4.9865 4.67 5.246 6.175 6.488 6.106 5.5395 7.5005 6.482 6.1095 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 6.3955 4.932 4.542 6.312 5.498 5.15 1.963 5.149 6.285 5.017 4.0405 4.45 5.478 6.902 3.367 4.698 5.742 242.5960575_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 6.5965 7.269 6.824 3.8695 5.7525 6.276 5.48 6.2845 3.5475 7.8905 6.8215 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 1.363 1.4335 3.439 4.432 3.073 1.434 1.9555 2.288 2.2735 3.1435 4.5835 1.647 3.204 2.23 6.026 3.204 1.968 243.0612171_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 3.328 3.6635 3.331 3.757 3.798 2.8785 0.007 5.1 1.779 3.3435 3.161 5.5635 2.263 243.0618333_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 6.6915 2.765 6.033 2.715 3.287 3.814 1.8355 1.535 3.846 3.7575 4.873 3.436 4.993 5.7925 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 5.8175 5.0225 4.591 5.135 5.254 5.2315 6.2815 5.08 4.176 4.039 6.981 4.0325 4.8675 5.51 5.426 5.0355 6.0735 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 5.7785 10.059 10.379 9.7375 7.1 6.493 8.6265 8.7635 9.928 8.3155 6.7745 8.3105 4.7675 7.9695 10.384 8.44 243.0652765_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 6.6365 7.5175 6.607 7.2995 6.686 5.981 5.694 5.9385 7.317 6.618 6.923 6.49 6.399 5.997 7.529 7.0435 6.0135 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 5.0195 5.7015 5.1575 5.549 5.0455 2.439 4.359 1.711 5.565 7.25 5.442 4.386 7.975 5.212 3.791 5.227 5.2095 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 2.13 2.796 1.99 4.93 3.009 3.642 2.713 243.1227774_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 0.032 3.277 2.332 3.688 2.622 4.656 6.973 2.949 3.432 4.503 2.75 2.813 2.347 243.1237232_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 3.0235 3.509 3.348 4.882 4.4755 4.861 6.1045 3.191 1.908 3.2505 6.7375 3.5575 4.167 3.011 6.99 3.0465 3.053 243.1332963_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 6.3755 7.014 5.266 4.4935 5.9015 3.4555 4.2205 6.8415 4.372 6.026 4.019 3.167 3.541 4.6965 5.855 243.1341832_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 4.615 5.855 4.272 5.655 3.802 5.9065 1.795 4.928 5.185 4.731 3.139 4.1145 4.3 243.1715704_MZ C13H24O4 Un 1.0 None None None None Undecanedicarboxylic acid is an unusual odd-numbered dicarboxylic acid that appears in the urines of children with neonatal adrenoleukodystrophy and Zellweger syndrome, as an additional marker of these peroxisomal disorders. (PMID: 2943344). 1; 11-Undecanedicarboxylate; 1; 13-Tridecanedioate; 1; 13-Tridecanedioic acid; Brassilate; Brassilic acid; Brassylate; Brassylic acid; Tridecanedioate; Tridecanedioic acid; Undecane-1; 11-dicarboxylate; Undecane-1; 11-dicarboxylic acid None None None 7.81 3.3885 7.129 4.018 2.217 3.967 4.814 2.339 4.758 5.651 4.423 6.582 4.5405 4.606 2.835 3.4785 6.0395 244.2042225_MZ C10H18N2O5_circa Un 1.0 None None None None Provisional assignment. L-beta-aspartyl-L-leucine or L-gamma-glutamyl-L-valine #N/A None None None 7.353 4.8435 3.603 7.1075 5.278 1.907 7.096 245.0127360_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 5.046 5.165 7.3905 5.1465 3.6005 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 2.869 3.726 4.439 0.001 3.546 0.0 1.353 3.502 1.625 245.0129383_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 3.497 4.3355 2.5575 2.754 3.24 5.177 5.753 2.629 5.617 5.104 3.8445 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 4.9045 1.674 1.3435 5.427 5.0305 7.23 4.501 245.0774386_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 4.7655 3.4085 3.4355 1.789 3.952 2.923 3.459 2.581 2.851 4.9235 3.1785 3.4475 2.102 2.1905 3.375 245.1143589_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 3.615 4.6485 3.529 5.49 4.729 4.628 4.3775 2.8035 3.2 4.634 4.955 4.8585 3.2475 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 5.9155 3.874 5.2785 5.577 4.092 5.914 5.8165 3.6615 3.027 4.905 6.7705 5.0605 4.1615 4.617 8.3265 5.0305 4.5955 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 3.897 4.373 0.622 0.008 1.1285 0.145 245.1866679_MZ C12H22O5 Un 1.0 None None None None Putative assignment. 3-Hydroxydecanedioic acid appears in the urine of children affected with peroxisomal disorders. Peroxisomal biogenesis disorders (PBDs) are characterized by generalized peroxisomal dysfunction due to defective assembly of the organelle and include the Zellweger, neonatal adrenoleukodystrophy and infantile Refsum phenotypes (PMID 10896310). 3-Hydroxydodecanedioate; 3-Hydroxydodecanedioic acid None None None 5.857 5.1225 2.759 5.6255 1.681 5.8535 5.081 7.0095 6.025 4.913 3.5765 4.6205 2.75 6.1495 6.4575 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 4.15 2.563 3.215 2.725 1.122 245.1872182_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 7.8105 4.924 4.3855 4.608 7.1065 5.806 5.5775 4.037 7.633 8.6855 3.128 5.785 5.8355 6.3925 3.697 6.619 7.9765 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 1.396 2.129 7.669 3.62 1.233 4.0525 6.074 3.363 0.038 3.58 7.0555 6.9115 2.233 3.017 246.0894424_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 4.884 4.442 5.206 4.686 3.8155 4.241 2.2505 3.393 2.378 3.095 3.892 4.38 3.106 5.23 246.1051092_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 6.556 6.2415 5.856 5.437 5.621 3.697 7.6925 5.453 6.265 6.5665 5.2005 7.0285 2.403 3.752 7.317 5.048 5.7965 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 5.556 6.3455 5.2495 3.93 4.9335 5.604 4.377 6.483 4.2775 4.2955 7.566 4.4425 3.698 4.7105 5.0385 3.042 246.1694203_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 6.685 6.2915 5.629 5.771 5.77 5.0665 4.0825 6.8425 4.9865 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 5.082 2.343 2.135 2.637 1.592 247.0871200_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 3.894 2.048 5.148 3.682 5.976 4.579 2.191 3.2685 4.317 3.784 3.407 5.734 5.2245 3.799 4.439 247.1176013_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 9.7695 10.184 9.1135 9.746 9.523 8.78 8.3375 8.644 10.269 9.4305 9.7855 9.3455 9.1015 9.3415 9.7975 9.356 8.925 247.1187510_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 3.0045 2.453 3.8765 3.6835 3.234 5.5155 4.658 2.742 1.367 2.7075 3.816 4.466 1.51 5.7125 3.691 247.1199438_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 4.307 5.077 3.028 3.8305 2.263 2.6205 5.177 2.3335 2.942 247.1208202_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 3.307 2.816 2.2735 2.079 3.169 4.5635 1.304 247.1296240_MZ C15H20O3 Un 1.0 None None None None Gamma-CEHC is metabolites of Vitamin E. smokers has significantly higher excretion of urinary gamma-CEHC that's why they require more vitamin E compared to non-smokers.Cigarette smoking is associated with increased oxidative stress and increased risk of degenerative disease. As the major lipophilic antioxidant, requirements for vitamin E may be higher in smokers due to increased utilisation.(PMID:15493460). gamma-CEHC None None None 8.964 5.989 9.049 9.2445 5.831 5.3615 8.223 5.5965 7.8445 7.529 8.1635 7.9845 7.9385 8.9885 7.1955 9.308 7.609 247.1302051_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 2.361 7.087 3.8865 4.2115 3.768 4.167 4.2625 4.001 4.027 3.767 2.236 2.6 3.546 247.1526685_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 0.98 0.3165 0.247 2.079 0.442 3.3615 1.307 248.1149153_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 7.1115 7.3085 6.4995 7.029 7.5675 6.897 3.935 2.257 3.967 249.0076736_MZ C8H14N2O5S Un 1.0 None None None None Putative assignment. G-Glutamylcysteine is a product of enzyme glutamate-cysteine ligase [EC 6.3.2.2] and a substrate of enzyme glutathione synthase [EC 6.3.2.3] in glutamate metabolism pathway (KEGG). (Des-Gly)-Glutathione; 3GC; 5-L-Glutamyl-L-cysteine; 5-L-Glutamylcysteine; g-Glutamylcysteine; g-L-Glutamyl-L-cysteine; gamma-Glu-cys; gamma-Glutamylcysteine; gamma-L-Glutamyl-L-cysteine; H-gamma-Glu-Cys-OH; H-Glu(Cys-OH)-OH; L-g-Glutamyl-L-cysteine; L-gamma-Glutamyl-L-cysteine; L-gamma-Glutamylcysteine; N-(1-Carboxy-2-mercaptoethyl)-L-Glutamine; N-L-gamma-Glutamyl-L-Cysteine; XN-L-g-glutamyl-Glutamine; XN-L-gamma-glutamyl-Glutamine None None None 3.178 3.91 4.426 4.738 5.808 6.368 3.795 5.0055 2.323 5.5805 4.952 3.516 5.374 249.0602228_MZ C8H14N2O5S Un 1.0 None None None None G-Glutamylcysteine is a product of enzyme glutamate-cysteine ligase [EC 6.3.2.2] and a substrate of enzyme glutathione synthase [EC 6.3.2.3] in glutamate metabolism pathway (KEGG). (Des-Gly)-Glutathione; 3GC; 5-L-Glutamyl-L-cysteine; 5-L-Glutamylcysteine; g-Glutamylcysteine; g-L-Glutamyl-L-cysteine; gamma-Glu-cys; gamma-Glutamylcysteine; gamma-L-Glutamyl-L-cysteine; H-gamma-Glu-Cys-OH; H-Glu(Cys-OH)-OH; L-g-Glutamyl-L-cysteine; L-gamma-Glutamyl-L-cysteine; L-gamma-Glutamylcysteine; N-(1-Carboxy-2-mercaptoethyl)-L-Glutamine; N-L-gamma-Glutamyl-L-Cysteine; XN-L-g-glutamyl-Glutamine; XN-L-gamma-glutamyl-Glutamine None None None 1.664 1.878 0.532 1.029 0.313 1.6455 0.308 0.397 1.885 0.012 0.567 1.46 249.0792680_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 7.345 7.993 5.6135 5.807 6.75 6.2705 5.6215 4.673 3.685 7.7955 4.9995 4.4525 6.478 5.537 3.897 249.1059309_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 3.925 5.436 5.4015 1.911 6.6115 2.536 3.529 5.414 5.5535 3.7585 6.195 5.75 5.035 5.9955 4.2245 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 7.2025 6.638 7.3685 7.162 7.612 7.505 7.647 7.397 6.27 7.4415 7.673 7.5125 7.676 8.5715 7.5515 7.149 7.7775 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 4.655 4.075 5.376 5.177 5.6055 6.14 5.774 1.578 4.8075 6.4245 6.1745 3.9875 5.068 5.1805 6.5885 5.446 3.209 249.1808693_MZ C14H18O4 Un 1.0 None None None None Putative assignment. Ubiquinone-1 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-1 has just 1 isoprene unit. Normally in humans it has 10. Ubiquinone-1 is an intermediate in the synthesis of Ubiquionone 10, which is also called Coenzyme Q (CoQ). CoQ is found in the membranes of endoplasmic reticulum, peroxisomes, lysosomes, vesicles and notably the inner membrane of the mitochondrion where it is an important part of the electron transport chain; there it passes reducing equivalents to acceptors such as Coenzyme Q : cytochrome c - oxidoreductase. CoQ is also essential in the formation of the apoptosome along with other adapter proteins. The loss of trophic factors activates pro-apoptotic enzymes, causing the breakdown of mitochondria. Because of its ability to transfer electrons and therefore act as an antioxidant, Coenzyme Q has become a valued dietary supplement. CoQ10 has been widely used for the treatment of heart disease (especially heart failure), gum diseases, and also breast cancer. The benzoquinone portion of Coenzyme Q10 is synthesized from amino acids, while the isoprene sidechain is synthesized from acetyl CoA through the mevalonate pathway. The mevalonate pathway is used for the first steps of cholesterol biosynthesis. Coenzyme Q1; CoQ1; Ubiqui Q1; Ubiqui-Q1; Ubiquio 1 None None None 6.063 4.614 6.0405 6.0605 5.9185 5.774 6.182 5.464 5.308 7.1025 5.538 5.543 6.1045 5.445 6.804 6.653 6.058 250.0411039_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 6.1675 4.968 6.184 6.446 4.1805 5.3975 5.0675 4.953 6.284 5.9195 6.097 5.014 4.678 6.0955 5.147 5.9485 5.0555 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 4.5335 5.191 3.166 1.04 5.111 2.901 6.51 5.295 0.6765 4.8485 5.846 0.095 5.0815 2.76 250.1438582_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 7.4565 7.6885 6.99 6.918 7.343 6.7935 6.5415 6.511 7.385 7.2015 7.4215 6.6495 6.751 7.2625 7.6975 7.3445 6.6215 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 3.73 4.256 3.371 2.457 4.1 2.9325 4.7045 3.9445 3.9405 3.0525 5.5735 3.385 4.2485 3.0775 5.8015 3.7045 4.489 251.0025643_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 2.163 1.841 1.219 1.043 3.348 1.451 251.0249237_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 0.087 5.3375 4.683 5.421 6.952 3.2735 6.665 6.284 4.956 8.015 7.0715 3.316 251.0251864_MZ C16H28O2_circa Un 1.0 None None None None Provisional assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid 0 None None None 6.715 7.5935 7.9605 5.409 4.2565 5.9535 4.59 7.72 7.0645 5.0725 6.9315 8.0645 7.9405 5.4715 9.463 8.4295 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 8.476 7.4695 8.8035 8.8385 7.572 7.9565 8.6115 8.1275 9.4545 8.495 9.4895 8.086 7.5805 8.89 7.21 9.339 9.4445 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 7.602 8.541 10.5675 9.304 6.883 4.617 9.639 7.8415 9.7225 6.6245 7.114 8.7035 7.206 9.5715 3.373 9.88 10.0355 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 4.2295 3.95 3.867 3.9165 2.6115 3.659 1.9965 3.907 4.265 3.547 3.3335 1.825 4.814 3.576 251.1038375_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 4.5805 4.933 3.805 5.526 5.2915 7.0755 6.14 6.708 5.2805 4.857 5.9775 2.802 3.5105 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 4.4405 4.165 4.397 4.742 4.962 5.346 5.9685 4.2655 3.759 5.137 6.2465 3.901 5.5785 4.29 5.464 5.149 4.4495 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 4.4725 3.514 8.335 4.3985 5.1365 6.159 4.1205 4.8825 5.997 7.466 6.957 3.039 5.024 4.7335 3.748 251.1268890_MZ C16H28O2 Un 1.0 None None None None Putative assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid 0 None None None 5.728 4.0 5.86 1.9175 3.9955 5.555 4.2795 2.844 251.1293293_MZ C16H28O2 Un 1.0 None None None None Putative assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid 0 None None None 6.533 5.527 2.93 5.6675 5.8195 4.048 2.578 3.0895 7.7385 5.791 5.8525 7.445 6.429 6.176 251.1306539_MZ C16H28O2 Un 1.0 None None None None Putative assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid 0 None None None 6.438 5.737 7.321 6.5245 7.19 6.459 6.655 5.9685 5.182 7.3735 7.5285 5.73 6.8045 5.865 7.937 7.6225 6.0965 251.1307674_MZ C16H28O2 Un 1.0 None None None None Putative assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid 0 None None None 7.034 6.8655 6.6525 7.308 6.6095 6.599 6.2495 5.862 6.565 7.3225 7.3375 4.9805 6.881 6.7595 7.5925 7.3805 7.0545 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 6.257 7.509 7.647 7.433 6.588 5.254 6.8325 5.981 7.0785 7.909 6.42 6.824 7.465 7.0025 8.036 7.6765 6.5805 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 5.708 3.66 2.311 4.6075 5.826 5.501 3.42 4.349 5.5125 3.005 3.061 3.7845 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 0.734 4.216 0.893 5.104 2.175 2.796 2.408 3.665 1.318 2.328 3.503 251.1735512_MZ C16H28O2 Un 1.0 None None None None Putative assignment. 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid 0 None None None 8.767 8.5285 7.4925 6.2515 8.107 9.248 7.9455 9.242 6.4595 7.9225 8.1115 5.229 6.3975 5.811 8.993 9.234 8.9515 251.1763922_MZ C16H28O2 Un 1.0 None None None None 7Z,10Z-Hexadecadienoic acid or 7,10-Hexadecadienoic acid 0 None None None 4.002 3.049 7.845 4.234 0.291 0.551 0.284 4.517 252.0565823_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 3.737 2.732 3.43 2.829 7.9725 1.553 1.426 3.911 2.767 3.273 2.316 252.1585742_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 2.51 3.575 3.996 3.152 2.322 1.5 1.174 252.9674576_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 8.448 7.218 6.025 6.207 7.0735 7.525 6.074 6.801 6.31 7.964 6.234 7.25 6.091 6.061 3.245 7.822 253.0128282_MZ C15H10O4_or_C7H14N2O6S Un 1.0 None None None None Putative assignment. Daidzein or 5-L-Glutamyl-taurine 5-Glutamyl-taurine None None None 5.002 6.0335 6.8705 4.662 5.9335 5.3535 7.299 4.666 3.1795 1.541 9.9125 2.011 8.2265 2.319 5.141 4.77 5.4885 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 2.787 2.659 4.548 3.1005 2.635 2.068 7.027 4.012 3.851 1.516 253.0778268_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 4.274 5.576 1.327 3.108 4.064 3.533 2.92 2.271 2.365 2.387 2.375 4.06 253.0863610_MZ C15H10O4_or_C7H14N2O6S Un 1.0 None None None None Putative assignment. Daidzein or 5-L-Glutamyl-taurine 5-Glutamyl-taurine None None None 7.7445 7.8785 8.205 7.6815 7.4935 6.6355 8.5325 6.91 6.9795 6.552 8.5015 8.0065 7.4455 7.808 7.4815 7.142 8.537 253.0896939_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 2.7555 1.117 2.0175 8.189 6.658 3.4755 4.66 3.582 3.788 4.325 1.161 5.6235 1.985 3.118 3.102 6.1155 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 5.641 4.274 4.7435 4.863 5.129 3.6225 4.1155 2.728 3.875 4.9195 5.345 4.0485 3.6135 2.0 4.2515 3.738 4.734 253.1308928_MZ C11H18N4O3 Un 1.0 None None None None Homoanserine (N-(4-Aminobutyryl)-L-histidine) is a dipeptide identified in the brain and muscles of mammals. (PMID 3780724, 6078589) It has been found that homoanserine is not merely deposited in skeletal muscles but that is actively synthesized by muscle cells in culture. (PMID 8307008). L-N-(4-Aminobutyryl)-3-methyl-Histidine; N-(4-Amino-1-oxobutyl)-3-methyl-L-Histidine; N-(4-Aminobutyryl)-1-methyl-Imidazole-5-alanine None None None 3.159 6.141 2.232 4.2915 7.3255 5.254 5.278 3.107 4.766 5.231 253.1408466_MZ C11H18N4O3 Un 1.0 None None None None Homoanserine (N-(4-Aminobutyryl)-L-histidine) is a dipeptide identified in the brain and muscles of mammals. (PMID 3780724, 6078589) It has been found that homoanserine is not merely deposited in skeletal muscles but that is actively synthesized by muscle cells in culture. (PMID 8307008). L-N-(4-Aminobutyryl)-3-methyl-Histidine; N-(4-Amino-1-oxobutyl)-3-methyl-L-Histidine; N-(4-Aminobutyryl)-1-methyl-Imidazole-5-alanine None None None 7.5155 8.003 7.337 8.2795 8.471 7.2905 7.363 7.481 7.6905 7.914 7.173 7.87 6.9475 7.5795 7.4085 7.245 7.3895 253.1434186_MZ C11H18N4O3 Un 1.0 None None None None Homoanserine (N-(4-Aminobutyryl)-L-histidine) is a dipeptide identified in the brain and muscles of mammals. (PMID 3780724, 6078589) It has been found that homoanserine is not merely deposited in skeletal muscles but that is actively synthesized by muscle cells in culture. (PMID 8307008). L-N-(4-Aminobutyryl)-3-methyl-Histidine; N-(4-Amino-1-oxobutyl)-3-methyl-L-Histidine; N-(4-Aminobutyryl)-1-methyl-Imidazole-5-alanine None None None 8.4685 8.463 7.9035 8.421 8.2325 7.7035 7.2245 7.6015 8.236 8.008 8.313 7.627 7.5455 7.7515 8.666 8.4195 8.4245 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 7.8835 8.2465 7.364 7.4805 8.3555 7.659 7.548 8.283 7.7855 8.1125 7.9935 7.1 7.2985 7.361 8.623 8.188 7.6325 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 8.3655 8.3055 8.1425 8.13 7.823 7.6075 7.0895 7.3875 8.1565 7.7065 7.799 7.7255 7.552 7.8345 8.3675 8.0325 7.5955 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 0.792 4.806 4.528 5.914 4.8125 4.7025 5.6955 4.303 0.541 6.548 4.9145 2.888 5.5175 5.474 6.683 5.912 5.436 253.1911142_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 2.3 7.0175 4.741 5.4035 5.3655 2.935 5.53 4.956 3.14 6.9995 4.387 2.9725 5.98 6.225 5.662 5.7825 6.207 253.1950809_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 3.2925 5.985 4.837 6.95 4.21 5.1725 6.134 5.098 1.259 7.0975 4.293 2.2145 6.1765 5.357 5.8045 6.141 5.795 253.2172371_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 9.1315 10.937 5.579 7.724 3.8725 4.6065 4.729 6.717 8.6185 7.588 8.158 4.6555 4.4455 3.546 6.9945 3.5795 8.656 254.0255784_MZ C16H30O2_circa Un 1.0 None None None None Provisional assignment. Hypogeic acid or Palmitoleic acid or Trans-Hexa-dec-2-enoic acid or Palmitelaidic acid (Z)-9-Hexadecenoate; (Z)-9-Hexadecenoic acid; (Z)-Hexadec-9-enoate; (Z)-Hexadec-9-enoic acid; 9-cis-Hexadecenoate; 9-cis-Hexadecenoic acid; 9-Hexadecenoate; 9-Hexadecenoic acid; cis-9-Hexadecenoate; cis-9-Hexadecenoic acid; cis-9-Palmitoleic acid; cis-delta-9-Hexadecenoate; cis-delta-9-Hexadecenoic acid; cis-Palmitoleate; cis-Palmitoleic acid; Hexadecenoate; Hexadecenoic acid; Oleopalmitate; Oleopalmitic acid; Palmitoleate; Palmitoleic acid; Zoomerate; Zoomeric acid None None None 6.032 5.4995 5.726 4.9625 5.0925 2.873 1.767 4.9495 3.9315 5.2315 5.796 4.411 5.506 5.621 5.1885 5.9445 4.813 254.0673508_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 3.861 2.073 1.673 3.104 1.866 5.5905 2.965 5.1085 2.978 4.244 1.267 254.0704564_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 6.1165 5.952 4.902 4.9495 6.139 6.645 6.842 7.0315 5.313 5.593 7.2275 7.3835 5.6505 5.7985 7.582 6.2785 7.713 254.0937140_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 3.902 5.234 4.452 5.4435 5.4725 7.067 6.7335 2.841 5.936 5.0655 6.139 3.073 5.1285 4.392 1.891 254.1047710_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 2.435 3.834 1.1325 4.1825 0.117 1.373 254.1383822_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 3.306 2.957 2.881 2.629 254.1594994_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 6.9525 4.068 7.124 4.766 3.5365 1.799 10.782 6.738 5.25 5.465 2.2925 3.6935 4.062 4.6985 6.328 255.0481969_MZ C10H16N4O4 Un 1.0 None None None None Putative assignment. 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine. 2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid None None None 7.716 7.49 7.552 7.373 6.74 6.1425 3.4615 7.069 8.103 5.391 5.8665 4.5665 7.149 7.8975 8.044 6.531 3.1735 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 6.948 4.625 5.9615 7.2075 5.285 5.148 3.6895 3.637 1.271 8.382 3.59 7.1045 3.884 5.8275 5.4185 5.299 255.0797435_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 6.6755 9.412 11.154 9.7305 11.244 12.8745 10.579 11.049 10.118 3.921 5.587 11.1375 4.5645 8.361 9.411 10.2895 7.3225 255.0901110_MZ C10H16N4O4 Un 1.0 None None None None 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine. 2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid None None None 4.0335 3.303 4.086 3.154 4.94 4.8315 4.626 3.0725 2.855 3.3395 5.8285 3.925 3.544 4.2855 4.2275 3.8505 4.642 255.0984434_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 3.1805 3.7475 2.066 2.894 255.1214829_MZ C10H16N4O4 Un 1.0 None None None None 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine. 2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid None None None 3.004 2.246 4.636 4.3915 2.917 4.52 4.82 4.815 1.418 1.02 6.9765 4.113 4.934 2.5435 5.0165 3.8395 5.138 255.1219339_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 5.6335 4.958 5.693 6.587 4.8755 5.655 5.902 4.626 5.5005 4.9205 4.819 5.1665 3.0 6.7975 5.232 4.249 255.1228967_MZ C10H16N4O4 Un 1.0 None None None None 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine. 2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid None None None 4.522 2.708 1.117 1.257 4.8215 4.7815 4.0595 3.988 6.278 2.382 3.122 3.454 5.819 3.4995 3.258 255.1231491_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 4.73 4.023 3.429 3.156 3.625 3.603 3.204 3.0165 5.417 4.772 3.096 2.796 2.9485 5.469 3.149 3.65 255.1407885_MZ C10H16N4O4 Un 1.0 None None None None Putative assignment. 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine. 2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid None None None 3.7 6.352 3.992 3.068 5.208 4.362 3.359 2.656 4.374 4.199 0.077 255.1542927_MZ C10H16N4O4 Un 1.0 None None None None Putative assignment. 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine. 2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid None None None 6.549 7.036 6.585 6.653 6.7325 6.554 6.151 6.1675 7.0725 7.118 6.1265 6.476 6.545 6.5425 6.504 7.257 6.588 255.1581842_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 3.267 4.282 5.4535 4.334 3.8545 4.414 4.669 0.175 3.673 4.8865 4.947 3.861 3.076 4.959 2.471 3.183 255.1699517_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 5.172 5.5645 5.862 1.6975 4.527 4.4365 5.7915 5.5295 3.41 6.7355 4.968 4.993 5.8595 4.675 6.0 5.8585 5.949 255.2329255_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 10.804 11.0125 9.367 10.432 8.69 8.847 9.129 9.553 10.668 9.7135 11.3405 9.072 8.3415 9.3335 10.9175 8.829 9.4065 255.5814416_MZ C10H16N4O4_circa Un 1.0 None None None None Provisional assignment. 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine. 2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid None None None 2.228 7.1925 2.098 5.4695 6.8285 5.948 5.7595 3.574 5.176 4.905 4.774 4.033 255.5814899_MZ C10H16N4O4_circa Un 1.0 None None None None Provisional assignment. 2-(3-Carboxy-3-aminopropyl)-L-histidine is an unusual amino acid that results from the post-translational modification of histidine in certain proteins. In particular, it is a post-translational derivative of histidine that exists in protein synthesis elongation factor 2 (EF2) at the site of diphtheria toxin-catalyzed ADP-ribosylation of elongation factor 2. It is a precursor for diphthamide. This compound is a substrate for the enzyme diphthine synthase (EC 2.1.1.98). This enzyme catalyzes the chemical reaction: S-adenosyl-L-methionine + 2-(3-carboxy-3-aminopropyl)-L-histidine = S-adenosyl-L-homocysteine + 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine. 2-(3-Amino-3-carboxypropyl)-L-histidine; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoate; 2-Amino-4-[[4-(2-amino-2-carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid None None None 2.793 7.7325 3.521 7.169 9.612 7.058 7.2755 5.2205 7.7935 6.575 2.637 6.067 6.665 256.0651709_MZ C10H15N3O5 Un 1.0 None None None None Putative assignment. Glycerophosphocholine or 5-Methylcytidine 2-[[(2; 3-Dihydroxypropoxy)hydroxyphosphinyl]oxy]-N; N; N-trimethyl-Ethanaminium inner salt; a-Glycerophosphorylcholine; a-Glycerylphosphorylcholine; alpha-Glycerophosphorylcholine; alpha-Glycerylphosphorylcholine; Choline Alfoscerate; Choline glycerophosphate; Glycerol 3-phosphocholine; Glycerol phosphorylcholine; Glycerol-3-phosphatidylcholine; Glycerophosphatidylcholine; Glycerophosphocholine; Glycerophosphorylcholine; GPC; GPCho; Hydrogen glycerophosphate Choline; L-alpha-Glycerophosphocholine; L-alpha-Glycerophosphorylcholine; L-alpha-Glycerylphosphorylcholine; L-Choline hydroxide 2; 3-dihydroxypropyl hydrogen phosphate inner salt; Sn-Glycero-3-phosphocholine None None None 2.744 1.572 4.2035 2.269 3.832 3.299 4.2755 3.636 256.0863903_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 6.1355 4.645 5.681 10.298 9.071 4.8485 5.3645 6.799 1.472 3.096 6.8185 2.344 3.252 256.0921635_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 4.8235 4.7405 6.705 4.375 6.969 5.23 8.026 4.9325 2.447 5.7335 6.0135 6.7855 4.796 4.159 5.8145 3.883 5.354 256.1157940_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 1.831 2.86 4.1535 5.349 2.821 5.7585 5.131 3.659 2.051 2.866 2.9965 4.755 4.271 3.332 2.39 256.1201977_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 1.5635 2.636 2.12 0.8 3.578 256.1204555_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 4.324 4.017 3.462 4.924 2.93 1.846 2.9955 1.7865 4.567 2.616 2.9725 1.513 2.3985 3.192 2.317 256.1262009_MZ C13H23NO4 Un 1.0 None None None None Putative assignment. 2-Hexenoylcarnitine Hexenoyl-L-carnitine None None None 4.777 4.54 5.2305 4.476 1.515 3.9575 5.2885 6.808 6.194 5.19 4.3975 4.4505 3.9115 5.949 3.6975 4.3995 2.764 257.0281654_MZ C14H26O4_circa Un 1.0 None None None None Provisional assignment. Tetradecanedioic acid is a C14 dicarboxylic acid. 1; 12-Dodecanedicarboxylate; 1; 12-Dodecanedicarboxylic acid; 1; 14-Tetradecanedioate; 1; 14-Tetradecanedioic acid; Dodecamethylenedicarboxylate; Dodecamethylenedicarboxylic acid; Tetradecane-1; 14-dioate; Tetradecane-1; 14-dioic acid; Tetradecanedicarboxylate; Tetradecanedicarboxylic acid; Tetradecanedioate; Tetradecanedioic acid None None None 3.105 6.171 7.1695 2.4335 4.387 4.698 6.012 4.918 6.998 2.367 3.276 6.0875 3.968 6.543 4.8525 6.341 257.0521353_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 0.148 0.768 2.2715 1.859 2.381 2.609 0.055 1.953 257.0780465_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 2.304 4.707 4.884 3.408 2.994 4.574 5.8695 4.474 3.3855 3.724 4.1575 3.9155 5.307 4.058 3.39 5.2635 5.675 257.0918291_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 4.1925 4.343 5.607 5.092 4.353 4.019 3.92 3.765 3.859 6.092 5.616 5.59 3.8585 3.25 257.1023503_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 3.369 3.541 3.6085 2.9305 3.135 2.355 2.533 257.1095297_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 5.9455 5.128 4.349 6.052 5.182 6.5085 5.781 5.49 2.635 6.091 5.948 3.7035 3.74 5.207 3.3505 3.8765 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 4.723 5.225 4.36 4.135 5.3125 3.9595 4.3355 4.373 1.9315 6.196 5.204 3.219 4.8255 2.954 4.5695 4.8035 4.446 257.1289834_MZ C14H26O4 Un 1.0 None None None None Putative assignment. Tetradecanedioic acid is a C14 dicarboxylic acid. 1; 12-Dodecanedicarboxylate; 1; 12-Dodecanedicarboxylic acid; 1; 14-Tetradecanedioate; 1; 14-Tetradecanedioic acid; Dodecamethylenedicarboxylate; Dodecamethylenedicarboxylic acid; Tetradecane-1; 14-dioate; Tetradecane-1; 14-dioic acid; Tetradecanedicarboxylate; Tetradecanedicarboxylic acid; Tetradecanedioate; Tetradecanedioic acid None None None 6.097 3.788 3.831 2.228 4.5625 3.258 2.733 3.5475 1.605 5.826 3.1785 2.003 3.675 2.631 4.2395 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 1.29 3.176 2.483 2.288 3.135 3.238 2.876 3.163 3.86 3.231 257.1585078_MZ C14H26O4 Un 1.0 None None None None Tetradecanedioic acid is a C14 dicarboxylic acid. 1; 12-Dodecanedicarboxylate; 1; 12-Dodecanedicarboxylic acid; 1; 14-Tetradecanedioate; 1; 14-Tetradecanedioic acid; Dodecamethylenedicarboxylate; Dodecamethylenedicarboxylic acid; Tetradecane-1; 14-dioate; Tetradecane-1; 14-dioic acid; Tetradecanedicarboxylate; Tetradecanedicarboxylic acid; Tetradecanedioate; Tetradecanedioic acid None None None 4.6605 5.275 6.648 4.808 5.138 7.318 5.605 6.12 4.4955 5.74 6.216 3.8855 5.96 3.893 5.844 6.761 4.425 257.1604836_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 0.089 1.433 0.163 0.944 0.045 1.905 258.0963342_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 8.005 8.497 10.2615 10.135 7.0935 8.313 9.1795 8.7215 10.451 7.726 7.8195 9.7755 7.493 8.495 6.983 9.526 6.835 258.0967984_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 10.7565 11.439 10.333 10.5495 9.9185 11.4 10.866 10.9715 12.189 9.4845 11.1225 9.9615 9.805 11.8195 9.6035 10.9765 9.755 258.0969767_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 5.8955 8.7865 7.0505 7.014 7.4995 9.5945 8.6805 8.838 7.859 7.2655 7.081 8.328 6.942 7.8335 7.7295 7.57 7.162 259.0145444_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 5.829 5.985 4.228 2.918 4.9085 4.899 5.0685 3.152 2.162 3.846 7.238 3.612 4.067 4.952 5.211 2.273 5.169 259.0320052_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 7.309 4.225 4.204 3.1855 7.42 7.704 5.5725 5.119 7.349 6.5465 259.0759572_MZ C6H13O9P Un 1.0 None None None None Putative assignment. Fructose 6-phosphate or Myo-inositol 1-phosphate or Galactose 1-phosphate or Dolichyl phosphate D-mannose or Fructose 1-phosphate or Mannose 6-phosphate or D-Myo-inositol 4-phosphate or Glucose 6-phosphate or Glucose 1-phosphate or Inositol phosphate or Beta-D-Glucose 6-phosphate or Beta-D-Fructose 6-phosphate or D-Tagatose 1-phosphate or D-Mannose 1-phosphate or Sorbose 1-phosphate or Beta-D-Fructose 2-phosphate or 1D-myo-Inositol 3-phosphate or D-Tagatose 6-phosphate D-Fructose 6-phosphate; D-Fructose 6-phosphorate; D-Fructose 6-phosphoric acid; D-Fructose-6-P; D-Fructose-6-phosphate; FPC; Fru-6-P; Fructose 6-phosphate; Fructose-6-P; Fructose-6-phosphate; Fructose-6P; Neuberg ester None None None 8.355 0.054 6.044 4.265 1.141 3.3105 2.025 5.484 5.616 7.6155 5.554 4.2645 2.751 4.71 259.0983089_MZ C11H20N2O5 Un 1.0 None None None None Putative assignment. L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine None None None 2.649 3.249 2.108 1.482 5.164 2.0855 5.308 3.588 1.7005 6.18 1.031 1.9925 1.875 4.809 3.879 259.0983991_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 8.215 8.2535 7.387 8.34 7.702 6.7955 6.467 7.0125 8.4135 7.4675 7.8865 7.4275 7.24 7.6815 8.0635 7.6095 6.9525 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 3.437 3.9735 3.554 4.4435 4.144 3.158 3.46 2.656 4.128 4.266 3.187 4.422 3.509 4.345 3.9875 3.0765 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 4.555 4.769 5.3205 4.92 3.351 5.8595 7.142 4.5945 6.227 4.29 5.6775 5.9845 4.125 3.6395 5.827 4.5265 4.909 259.1193104_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 0.581 2.481 1.621 1.817 2.459 1.174 2.737 1.051 3.263 3.966 0.025 259.1256705_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 4.81 3.54 5.347 3.109 7.0045 5.132 2.922 4.009 6.412 2.606 3.3725 6.043 2.046 259.1300048_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 4.6225 3.217 6.2095 4.287 1.888 3.6855 6.4885 5.0455 3.947 2.9665 5.393 3.7275 4.0495 4.897 6.324 5.763 3.3835 259.1300108_MZ C11H20N2O5 Un 1.0 None None None None L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine None None None 5.1355 6.052 4.914 2.854 1.44 7.013 3.694 4.345 4.0105 6.5155 4.2955 5.0335 5.537 5.795 5.7395 5.3505 259.1305063_MZ C11H20N2O5 Un 1.0 None None None None L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine None None None 5.7965 2.783 5.622 1.92 1.84 2.0065 4.009 3.965 4.721 3.919 6.233 2.681 3.984 2.9 4.909 259.1458317_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 5.4915 5.685 3.2435 4.087 5.6995 8.0535 5.4855 6.764 5.8195 5.0175 7.641 5.714 5.1975 6.5515 3.7825 4.964 6.557 259.1541006_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 2.249 0.962 3.528 5.6705 1.811 0.517 4.295 1.26 2.664 2.032 1.654 259.1893127_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 2.25 2.2245 1.7175 4.206 1.6535 2.93 4.1405 1.8345 3.0 2.293 3.58 2.592 2.16 259.2442935_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 4.324 3.288 4.401 4.885 2.74 1.727 260.0368695_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 1.085 2.823 1.212 0.132 3.23 0.0 3.808 1.649 260.0452776_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 7.2835 6.935 6.8565 6.4205 6.149 6.159 7.0805 6.403 6.734 6.0775 8.067 6.487 5.9215 6.7085 7.3605 6.3925 6.722 260.0568049_MZ C11H20N2O5_circa Un 1.0 None None None None Provisional assignment. L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine None None None 3.263 3.8135 4.389 3.922 3.955 3.564 5.1905 3.8735 4.635 3.5545 5.346 3.59 3.292 4.914 4.6575 3.711 4.0545 260.0680322_MZ C11H20N2O5_circa Un 1.0 None None None None Provisional assignment. L-gamma-glutamyl-L-isoleucine or L-gamma-glutamyl-L-leucine g-Glu-Leu; gamma-Glu-Leu; gamma-Glutamylleucine None None None 6.8165 4.47 5.755 6.2405 5.696 4.798 6.243 6.6125 5.1605 5.3475 8.282 6.075 5.6265 6.0575 5.759 3.6075 4.2675 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 0.249 2.076 2.088 1.056 4.149 2.516 2.79 261.0067533_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 7.107 6.4955 2.974 3.813 6.1105 261.0080472_MZ C9H10O7S Un 1.0 None None None None Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia). 3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid None None None 3.1055 1.886 5.981 4.0825 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 5.6995 3.9645 6.388 3.471 6.711 5.596 7.98 6.49 2.6705 5.8365 5.947 7.2425 6.241 4.6215 7.2055 4.6195 5.0555 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 6.6775 5.621 2.611 2.518 2.078 5.842 5.749 1.546 5.4015 4.593 3.859 3.712 261.1024485_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 3.245 1.58 2.719 3.4035 3.583 2.717 261.1146588_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 4.65 4.571 1.257 4.22 0.487 2.019 261.1159041_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 3.39 2.501 2.943 1.224 5.984 2.319 5.533 2.711 3.8 6.252 2.788 2.372 4.0465 2.625 261.1344905_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 3.771 1.842 2.574 2.722 3.834 4.2445 2.924 2.116 3.301 2.3695 2.156 2.724 5.5365 2.6865 2.965 261.1433484_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 9.692 7.6865 9.782 9.886 7.4075 6.649 9.0955 6.4185 9.148 8.0215 8.891 8.733 8.6285 9.6135 8.251 9.9365 8.307 261.1434010_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 4.796 7.0905 9.032 6.869 3.766 7.0695 2.871 7.492 6.6305 5.103 5.619 4.43 5.548 5.306 4.367 261.1437774_MZ C9H10O7S_circa Un 1.0 None None None None Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia). 3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid None None None 9.958 8.1755 10.2885 10.584 7.1935 7.552 9.813 7.595 9.787 8.2995 9.673 9.307 9.251 10.412 8.6865 10.6195 9.019 261.1553434_MZ C9H10O7S_circa Un 1.0 None None None None Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia). 3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid None None None 4.511 4.185 4.4685 3.628 3.373 4.7785 4.283 3.001 5.632 3.774 3.589 4.198 5.84 4.652 5.1445 4.9195 261.1613174_MZ C9H10O7S_circa Un 1.0 None None None None Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia). 3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid None None None 4.497 3.6265 3.182 2.916 4.953 4.4685 4.2265 4.66 2.515 4.101 6.5975 2.642 4.448 6.105 3.8375 3.551 5.759 261.1614561_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 3.8485 3.508 2.521 6.514 3.7425 4.0665 3.6715 2.849 6.045 3.5105 5.418 2.9445 3.044 4.9995 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 0.134 2.043 2.013 1.017 1.585 0.792 2.99 0.5025 0.7285 2.1905 3.281 1.131 1.654 1.4625 3.303 0.913 1.605 262.0883811_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 8.6745 8.9415 8.027 8.6485 8.5565 7.4985 7.331 7.5365 9.1085 8.2325 8.715 8.3425 8.1825 8.111 8.942 8.339 7.778 262.1661056_MZ C9H10O7S_circa Un 1.0 None None None None Provisional assignment. Homovanillic acid sulfate is a component of olive oil and is a major catecholamine metabolite.It is used as a reagent to detect oxidative enzymes, and is associated with dopamine levels in the brain. In psychiatry and neuroscience, brain and cerebrospinal fluid levels of homovanillic acid (HVA) are measured as a marker of metabolic stress caused by 2-deoxy-D-glucose. HVA presence supports a diagnosis of neuroblastoma and malignant pheochromocytoma. (Wikipedia). 3-Methoxy-4-(sulfooxy)-benzeneacetic acid; 4-Sulfooxy-3-methoxy-benzeneacetic acid; 4-Sulfooxy-3-methoxyphenylacetic acid None None None 4.502 1.944 4.278 5.359 4.961 4.071 3.3335 7.1985 4.2775 2.761 263.0422278_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 7.26 7.8135 6.71 7.1645 6.054 6.352 5.3175 6.288 7.8265 6.575 6.4405 5.532 6.3725 6.5625 7.141 6.755 6.34 263.0971672_MZ C3H8O10P2_circa Un 1.0 None None None None Provisional assignment. Glyceric acid 1,3-biphosphate or 2,3-Diphosphoglyceric acid (2R)-2; 3-bis(phosphonooxy)-Propanoate; (2R)-2; 3-bis(phosphonooxy)-Propanoic acid; (R)-2; 3-bis(phosphonooxy)-Propanoate; (R)-2; 3-bis(phosphonooxy)-Propanoic acid; 2; 3-Bis(phosphonooxy)-Propanoate; 2; 3-Bis(phosphonooxy)-Propanoic acid; 2; 3-Bisphospho-D-glycerate; 2; 3-Bisphospho-D-glyceric acid; 2; 3-Bisphosphoglyceric acid; 2; 3-Diphospho-D-glycerate; 2; 3-Diphospho-D-glyceric acid; 2; 3-Diphospho-D-glyceric acid pentasodium salt; 2; 3-Disphospho-D-glycerate; D-Glyceric acid bis; D-Glyceric acid bis(dihydrogen phosphate); Diphosphoglycerate; Diphosphoglyceric acid; Glycerate 2; 3-diphosphate; Glyceric acid bis(dihydrogen phosphate); Glyceric acid diphosphate None None None 4.123 4.111 3.6445 4.8665 2.821 5.3055 4.13 3.6865 3.991 3.7335 4.112 2.585 2.763 4.326 263.1010417_MZ C3H8O10P2_circa Un 1.0 None None None None Provisional assignment. Glyceric acid 1,3-biphosphate or 2,3-Diphosphoglyceric acid (2R)-2; 3-bis(phosphonooxy)-Propanoate; (2R)-2; 3-bis(phosphonooxy)-Propanoic acid; (R)-2; 3-bis(phosphonooxy)-Propanoate; (R)-2; 3-bis(phosphonooxy)-Propanoic acid; 2; 3-Bis(phosphonooxy)-Propanoate; 2; 3-Bis(phosphonooxy)-Propanoic acid; 2; 3-Bisphospho-D-glycerate; 2; 3-Bisphospho-D-glyceric acid; 2; 3-Bisphosphoglyceric acid; 2; 3-Diphospho-D-glycerate; 2; 3-Diphospho-D-glyceric acid; 2; 3-Diphospho-D-glyceric acid pentasodium salt; 2; 3-Disphospho-D-glycerate; D-Glyceric acid bis; D-Glyceric acid bis(dihydrogen phosphate); Diphosphoglycerate; Diphosphoglyceric acid; Glycerate 2; 3-diphosphate; Glyceric acid bis(dihydrogen phosphate); Glyceric acid diphosphate None None None 4.584 5.039 5.6115 3.955 2.413 2.855 2.461 4.056 3.069 263.1066151_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 3.616 5.025 5.1755 5.521 3.319 4.1795 4.682 3.908 6.35 2.996 4.8745 3.439 263.1154533_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 3.191 4.987 4.287 3.303 5.605 3.727 5.5585 4.718 5.278 2.161 2.088 2.306 4.259 3.8705 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 2.521 2.49 0.003 2.7465 1.2705 6.984 4.289 3.373 4.972 1.569 1.733 3.744 5.908 3.169 263.1312334_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 4.293 5.672 9.167 6.665 5.0715 6.0055 6.6145 4.3 6.554 7.2855 6.646 7.5675 4.356 7.22 5.588 6.1285 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 6.624 7.2925 8.416 8.174 7.2245 6.648 6.2995 5.897 7.5675 9.5295 6.0465 7.944 6.5935 6.3885 6.366 6.8475 7.2965 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 1.099 1.181 4.303 2.7395 1.4665 2.425 2.969 3.747 4.136 3.2865 2.601 4.632 1.0705 1.549 2.079 1.678 264.0902344_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 0.273 4.134 4.164 4.3095 3.821 2.479 5.079 2.103 4.34 264.1227791_MZ C3H8O10P2_circa Un 1.0 None None None None Provisional assignment. Glyceric acid 1,3-biphosphate or 2,3-Diphosphoglyceric acid (2R)-2; 3-bis(phosphonooxy)-Propanoate; (2R)-2; 3-bis(phosphonooxy)-Propanoic acid; (R)-2; 3-bis(phosphonooxy)-Propanoate; (R)-2; 3-bis(phosphonooxy)-Propanoic acid; 2; 3-Bis(phosphonooxy)-Propanoate; 2; 3-Bis(phosphonooxy)-Propanoic acid; 2; 3-Bisphospho-D-glycerate; 2; 3-Bisphospho-D-glyceric acid; 2; 3-Bisphosphoglyceric acid; 2; 3-Diphospho-D-glycerate; 2; 3-Diphospho-D-glyceric acid; 2; 3-Diphospho-D-glyceric acid pentasodium salt; 2; 3-Disphospho-D-glycerate; D-Glyceric acid bis; D-Glyceric acid bis(dihydrogen phosphate); Diphosphoglycerate; Diphosphoglyceric acid; Glycerate 2; 3-diphosphate; Glyceric acid bis(dihydrogen phosphate); Glyceric acid diphosphate None None None 6.2245 6.8015 5.198 6.47 7.4185 7.563 5.196 6.3665 5.444 5.34 7.7845 6.839 7.5335 7.833 6.785 4.6545 7.2755 265.0819170_MZ C9H14N2O6 Un 1.0 None None None None 5,6-Dihydrouridine or L-alpha-Aspartyl-L-hydroxyproline 5; 6-Dihydrouridine; Dihydro-1-b-D-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydro-1-beta-delta-ribofuranosyl-2; 4(1H; 3H)-Pyrimidinedione; Dihydrouridine None None None 8.7615 9.1865 11.072 11.35 8.2485 7.7445 9.54 9.633 11.4455 10.026 9.6085 9.618 8.2755 10.1535 8.0485 10.477 10.135 265.0836509_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 2.374 1.543 3.1335 2.434 1.31 0.637 2.001 3.391 265.0911968_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 3.77 5.633 3.463 3.016 2.205 3.917 4.676 2.199 4.419 4.686 4.5 265.1054615_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 7.2315 6.8865 7.7885 7.286 7.804 7.4925 7.982 7.073 6.8235 7.3175 7.568 7.1415 7.5595 7.5805 7.8645 7.236 6.777 265.1110473_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 4.8185 2.0305 3.9085 4.856 4.8685 4.2475 5.123 3.673 2.905 6.199 5.815 4.7605 5.1745 4.752 5.0705 4.857 3.7305 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 4.4595 4.813 5.574 6.633 7.954 5.835 7.949 6.5445 5.457 4.456 6.3815 6.159 5.238 3.2445 5.421 4.9365 5.777 265.1419429_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 5.783 6.844 6.6355 4.8505 6.7225 5.902 7.6805 6.4665 7.1395 8.041 4.5645 7.362 7.004 8.3945 6.414 5.419 265.1427010_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 5.1405 4.3835 5.8395 5.304 6.1375 5.0695 6.449 6.2545 4.161 7.3475 7.3725 5.749 7.922 7.419 6.2925 5.7485 6.7705 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 4.667 5.338 2.015 3.292 5.6425 1.265 4.924 1.613 265.1454131_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 3.938 2.2725 6.8085 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 2.399 5.589 4.48 2.808 3.944 7.26 1.32 4.939 1.729 265.1483331_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 7.212 7.2675 7.713 6.548 7.365 6.5835 7.9055 6.896 7.0015 6.7055 8.5195 6.6895 6.6165 6.417 8.6585 7.2105 7.3845 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 1.689 4.116 2.632 2.3835 1.208 2.658 2.6635 4.1255 4.702 2.232 2.3625 4.3725 3.7435 3.4615 266.0896239_MZ C10H13N5O4 of C9H17NO8 Un 1.0 None None None None Adenosine or Deoxyguanosine or Neuraminic acid 1-(6-Amino-9H-purin-9-yl)-1-deoxy-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-beta-delta-Ribofuranose; 6-Amino-9beta-D-ribofuranosyl-9H-purine; 6-Amino-9beta-delta-ribofuranosyl-9H-purine; 9-beta-D-Arabinofuranosyladenine; 9-beta-D-Ribofuranosidoadenine; 9-beta-D-Ribofuranosyl-9H-purin-6-amine; 9-beta-D-Ribofuranosyladenine; 9-beta-delta-Arabinofuranosyladenine; 9-beta-delta-Ribofuranosidoadenine; 9-beta-delta-Ribofuranosyl-9H-purin-6-amine; 9-beta-delta-Ribofuranosyladenine; 9beta-D-ribofuranosyl-9H-Purin-6-amine; 9beta-D-Ribofuranosyladenine; 9beta-delta-ribofuranosyl-9H-Purin-6-amine; 9beta-delta-Ribofuranosyladenine; Adenine nucleoside; Adenine riboside; Adenine-9beta-D-Ribofuranoside; Adenine-9beta-delta-Ribofuranoside; Adenocard; Adenocor; Adenoscan; Adenosin; b-D-Adenosine; beta-Adenosine; beta-D-Adenosine; beta-delta-Adenosine; Boniton; Myocol; Nucleocardyl; Sandesin None None None 5.446 7.868 9.784 8.543 5.652 5.826 7.33 9.0385 7.716 7.5825 7.089 7.2945 9.1175 4.648 266.1727329_MZ C10H13N5O4 of C9H17NO8_circa Un 1.0 None None None None Provisional assignment. Adenosine or Deoxyguanosine or Neuraminic acid 1-(6-Amino-9H-purin-9-yl)-1-deoxy-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-beta-delta-Ribofuranose; 6-Amino-9beta-D-ribofuranosyl-9H-purine; 6-Amino-9beta-delta-ribofuranosyl-9H-purine; 9-beta-D-Arabinofuranosyladenine; 9-beta-D-Ribofuranosidoadenine; 9-beta-D-Ribofuranosyl-9H-purin-6-amine; 9-beta-D-Ribofuranosyladenine; 9-beta-delta-Arabinofuranosyladenine; 9-beta-delta-Ribofuranosidoadenine; 9-beta-delta-Ribofuranosyl-9H-purin-6-amine; 9-beta-delta-Ribofuranosyladenine; 9beta-D-ribofuranosyl-9H-Purin-6-amine; 9beta-D-Ribofuranosyladenine; 9beta-delta-ribofuranosyl-9H-Purin-6-amine; 9beta-delta-Ribofuranosyladenine; Adenine nucleoside; Adenine riboside; Adenine-9beta-D-Ribofuranoside; Adenine-9beta-delta-Ribofuranoside; Adenocard; Adenocor; Adenoscan; Adenosin; b-D-Adenosine; beta-Adenosine; beta-D-Adenosine; beta-delta-Adenosine; Boniton; Myocol; Nucleocardyl; Sandesin None None None 8.916 9.0125 8.6345 8.8735 8.633 8.347 7.764 8.378 9.187 8.4885 8.938 8.363 8.4935 8.4555 9.211 8.8465 8.501 267.0607016_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 7.18 7.4005 10.329 10.826 6.603 4.294 7.8255 9.268 10.812 9.9395 6.625 9.4015 5.987 8.6635 5.889 10.5805 9.075 267.0612006_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 6.6345 6.996 5.58 6.86 6.36 6.877 6.7545 5.36 4.481 4.8285 7.0255 5.695 6.0655 5.489 6.632 5.1555 6.5625 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 4.065 8.859 6.852 10.056 4.4055 3.4265 8.232 9.883 4.4465 3.007 6.056 2.774 8.72 3.211 267.0742215_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 5.7115 3.0365 5.79 3.227 4.587 5.335 6.4905 4.405 2.698 3.6975 7.0005 5.212 5.225 6.141 4.3 4.339 7.5845 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 4.7765 2.139 4.3755 2.3335 5.251 4.699 5.3585 3.214 3.8355 3.8475 4.5455 4.191 4.3025 4.82 5.5065 3.8845 5.7225 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 5.595 3.205 5.3305 3.027 4.3205 1.047 6.429 6.6835 2.841 3.023 4.751 5.755 3.916 3.186 267.1225747_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 1.835 3.28 3.5185 3.486 4.839 2.966 3.248 5.6985 2.975 3.757 3.103 4.5515 3.654 2.386 267.1228646_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 5.034 4.991 4.856 3.953 5.0415 3.9975 5.0555 3.4575 4.366 4.7915 5.5315 4.309 4.7925 4.953 5.244 5.2475 4.9575 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 6.826 5.391 6.4935 7.337 7.2665 7.208 6.7575 5.653 5.0145 6.803 7.876 6.8885 6.663 6.603 8.727 6.2855 6.1585 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 3.894 6.0935 8.4365 4.398 5.5835 7.476 4.696 4.9245 5.5105 5.123 8.759 3.918 4.327 4.9455 4.058 2.582 267.1584009_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 6.403 4.356 2.258 5.7105 3.889 1.371 267.1608111_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 6.502 3.977 6.06 1.432 4.511 267.1715692_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 7.646 8.8655 11.0545 6.594 8.5865 9.09 8.9495 11.514 9.0055 7.442 7.0475 9.7695 7.927 5.757 12.5065 9.8155 4.328 267.2320910_MZ C18H36O Un 1.0 None None None None Putative assignment. Stearaldehyde or octadecanal is a normal long chain fatty aldehyde that can be found in total lipid extracts of muscle tissue. Stearaldehyde can also be found in the plasma of patients with Sjogren-Larsson syndrome. Sjogren-Larsson syndrome (SLS) is an autosomal recessively inherited neurocutaneous disorder caused by a deficiency of the microsomal enzyme fatty aldehyde dehydrogenase (FALDH). (PMID 14564703, 11408337). Octadecanal is often used as the substrate of choice to test FALDH activity in patients suspected of having Sjogren-Larsson syndrome. 1-Octadecanal; N-Octadecanal; Octadecanal; Octadecyl aldehyde; Stearaldehyde; Stearyl aldehyde None None None 5.265 7.41 3.733 4.065 2.827 2.717 3.062 4.729 5.151 4.104 6.936 1.433 6.147 1.461 4.253 268.0607965_MZ C18H36O_circa Un 1.0 None None None None Provisional assignment. Stearaldehyde or octadecanal is a normal long chain fatty aldehyde that can be found in total lipid extracts of muscle tissue. Stearaldehyde can also be found in the plasma of patients with Sjogren-Larsson syndrome. Sjogren-Larsson syndrome (SLS) is an autosomal recessively inherited neurocutaneous disorder caused by a deficiency of the microsomal enzyme fatty aldehyde dehydrogenase (FALDH). (PMID 14564703, 11408337). Octadecanal is often used as the substrate of choice to test FALDH activity in patients suspected of having Sjogren-Larsson syndrome. 1-Octadecanal; N-Octadecanal; Octadecanal; Octadecyl aldehyde; Stearaldehyde; Stearyl aldehyde None None None 0.657 4.254 5.345 4.87 2.65 2.8185 4.51 4.957 2.427 2.124 5.599 5.1115 5.575 7.221 5.849 268.0962198_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 5.8005 6.6565 7.847 6.8565 7.689 7.099 9.4075 7.1175 8.8015 6.9605 6.77 9.1155 6.031 6.022 7.6625 7.006 6.1755 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 6.0645 6.8395 7.3005 3.544 5.0415 4.6965 4.8185 6.6765 5.928 4.3985 6.033 7.1455 6.8645 4.5035 8.8565 7.2895 2.0345 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 7.4935 7.4115 6.8375 6.697 7.687 7.38 6.8555 6.8985 7.413 7.653 7.98 6.9125 7.1555 7.198 7.393 7.619 7.2905 269.1297304_MZ C18H25NO_circa Un 1.0 None None None None Provisional assignment. Dextromethorphan is an antitussive drug that is found in many over-the-counter cold and cough preparations, usually in the form of dextromethorphan hydrobromide. Dextromethorphan is a salt of the methyl ether dextrorotatory isomer of levorphanol, a narcotic analgesic. Dextromethorphan occurs as white crystals, is sparingly soluble in water, and freely soluble in alcohol. The drug is dextrorotatory in water (at 20 degrees Celsius, Sodium D-line) with a specific rotation of +27.6 degrees. Following oral administration, dextromethorphan is rapidly absorbed from the gastrointestinal tract, where it enters the bloodstream and crosses the blood-brain barrier. Dextromethorphan shows high affinity binding to several regions of the brain, including the medullary cough center. The first-pass through the hepatic portal vein results in some of the drug being metabolized into an active metabolite of dextromethorphan, dextrorphan, the 3-hydroxy derivative of dextromethorphan. The therapeutic activity of dextromethorphan is believed to be caused by both the drug and this metabolite. Dextromethorphan is predominantly metabolized by the liver, by various hepatic enzymes. Through various pathways, the drug undergoes (O-demethylation (which produces dextrorphan), N-demethylation, and partial conjugation with glucuronic acid and sulfate ions. The inactive metabolite (+)-3-hydroxy-N-methylmorphinan is formed as a product of DXM metabolism by these pathways. One well known metabolic catalyst involved is a specific cytochrome P450 enzyme known as 2D6, or CYP2D6. A significant portion of the population has a functional deficiency in this enzyme (and are known as poor CYP2D6 metabolizers). As CYP2D6 is the primary metabolic pathway in the inactivation of dextromethorphan, the duration of action and effects of dextromethorphan are significantly increased in such poor metabolizers. Deaths and hospitalizations have been reported in recreational use by poor CYP2D6 metabolizers. -- Wikipedia. This compound is an NMDA receptor antagonist (receptors, N-methyl-D-aspartate) and acts as a non-competitive channel blocker. It is also used to study the involvement of glutamate receptors in neurotoxicity. [PubChem] Robitussin Pediatric Cough; Triaminic; Bayer Select Flu Relief; Bayer Select Head & Chest Cold; Bayer Select Night Time Cold; Benylin DM; Benylin DM (TN); Cerose-DM; Chloraseptic DM; Contac Day & Night Cold/Flu Day Caplets; Contac Jr. Non-drowsy Formula; Contac Nighttime Cold Medicine; Contac Severe Cold Formula Maximum Strength; Contac Severe Cold Formula Non-Drowsy; Coricidin Syrup; Cough-X; D-Methorphan; D-Methorphan Hydrobromide; delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano [Dcit]; Dextromethorfan [Czech]; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextromethorphan hydrobromide monohydrate; Dextromethorphan hydrobromide OROS Tablets; Dextromethorphan hydrobromide [BAN:JAN]; Dextrometorfano [INN-Spanish]; Dextrometorphan; Dextromorphan; Dexyromethorphan; Dimacol; Dimetapp DM None None None 4.1895 4.416 2.799 4.146 2.552 6.352 4.259 1.453 4.221 4.5385 2.157 2.104 269.1383859_MZ C18H25NO_circa Un 1.0 None None None None Provisional assignment. Dextromethorphan is an antitussive drug that is found in many over-the-counter cold and cough preparations, usually in the form of dextromethorphan hydrobromide. Dextromethorphan is a salt of the methyl ether dextrorotatory isomer of levorphanol, a narcotic analgesic. Dextromethorphan occurs as white crystals, is sparingly soluble in water, and freely soluble in alcohol. The drug is dextrorotatory in water (at 20 degrees Celsius, Sodium D-line) with a specific rotation of +27.6 degrees. Following oral administration, dextromethorphan is rapidly absorbed from the gastrointestinal tract, where it enters the bloodstream and crosses the blood-brain barrier. Dextromethorphan shows high affinity binding to several regions of the brain, including the medullary cough center. The first-pass through the hepatic portal vein results in some of the drug being metabolized into an active metabolite of dextromethorphan, dextrorphan, the 3-hydroxy derivative of dextromethorphan. The therapeutic activity of dextromethorphan is believed to be caused by both the drug and this metabolite. Dextromethorphan is predominantly metabolized by the liver, by various hepatic enzymes. Through various pathways, the drug undergoes (O-demethylation (which produces dextrorphan), N-demethylation, and partial conjugation with glucuronic acid and sulfate ions. The inactive metabolite (+)-3-hydroxy-N-methylmorphinan is formed as a product of DXM metabolism by these pathways. One well known metabolic catalyst involved is a specific cytochrome P450 enzyme known as 2D6, or CYP2D6. A significant portion of the population has a functional deficiency in this enzyme (and are known as poor CYP2D6 metabolizers). As CYP2D6 is the primary metabolic pathway in the inactivation of dextromethorphan, the duration of action and effects of dextromethorphan are significantly increased in such poor metabolizers. Deaths and hospitalizations have been reported in recreational use by poor CYP2D6 metabolizers. -- Wikipedia. This compound is an NMDA receptor antagonist (receptors, N-methyl-D-aspartate) and acts as a non-competitive channel blocker. It is also used to study the involvement of glutamate receptors in neurotoxicity. [PubChem] Robitussin Pediatric Cough; Triaminic; Bayer Select Flu Relief; Bayer Select Head & Chest Cold; Bayer Select Night Time Cold; Benylin DM; Benylin DM (TN); Cerose-DM; Chloraseptic DM; Contac Day & Night Cold/Flu Day Caplets; Contac Jr. Non-drowsy Formula; Contac Nighttime Cold Medicine; Contac Severe Cold Formula Maximum Strength; Contac Severe Cold Formula Non-Drowsy; Coricidin Syrup; Cough-X; D-Methorphan; D-Methorphan Hydrobromide; delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano [Dcit]; Dextromethorfan [Czech]; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextromethorphan hydrobromide monohydrate; Dextromethorphan hydrobromide OROS Tablets; Dextromethorphan hydrobromide [BAN:JAN]; Dextrometorfano [INN-Spanish]; Dextrometorphan; Dextromorphan; Dexyromethorphan; Dimacol; Dimetapp DM None None None 10.2465 9.9565 10.2835 10.28 9.8655 9.816 9.4855 9.299 9.836 10.0045 10.0875 9.691 9.7975 9.7365 10.805 10.198 9.644 269.1387024_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 2.437 0.099 2.83 1.484 4.957 2.079 269.1462960_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 1.197 3.1 2.547 3.472 2.376 269.1756174_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 5.4895 6.8985 6.8835 7.249 7.173 6.235 6.032 6.2555 6.294 7.0145 6.54 6.084 6.0925 5.915 7.394 7.1235 6.637 269.1760693_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 5.5865 5.5935 2.3575 5.9775 6.064 1.352 8.1385 6.4385 3.239 7.3255 6.1435 6.1415 3.77 6.8555 2.66 3.169 269.2488551_MZ C18H25NO_circa Un 1.0 None None None None Provisional assignment. Dextromethorphan is an antitussive drug that is found in many over-the-counter cold and cough preparations, usually in the form of dextromethorphan hydrobromide. Dextromethorphan is a salt of the methyl ether dextrorotatory isomer of levorphanol, a narcotic analgesic. Dextromethorphan occurs as white crystals, is sparingly soluble in water, and freely soluble in alcohol. The drug is dextrorotatory in water (at 20 degrees Celsius, Sodium D-line) with a specific rotation of +27.6 degrees. Following oral administration, dextromethorphan is rapidly absorbed from the gastrointestinal tract, where it enters the bloodstream and crosses the blood-brain barrier. Dextromethorphan shows high affinity binding to several regions of the brain, including the medullary cough center. The first-pass through the hepatic portal vein results in some of the drug being metabolized into an active metabolite of dextromethorphan, dextrorphan, the 3-hydroxy derivative of dextromethorphan. The therapeutic activity of dextromethorphan is believed to be caused by both the drug and this metabolite. Dextromethorphan is predominantly metabolized by the liver, by various hepatic enzymes. Through various pathways, the drug undergoes (O-demethylation (which produces dextrorphan), N-demethylation, and partial conjugation with glucuronic acid and sulfate ions. The inactive metabolite (+)-3-hydroxy-N-methylmorphinan is formed as a product of DXM metabolism by these pathways. One well known metabolic catalyst involved is a specific cytochrome P450 enzyme known as 2D6, or CYP2D6. A significant portion of the population has a functional deficiency in this enzyme (and are known as poor CYP2D6 metabolizers). As CYP2D6 is the primary metabolic pathway in the inactivation of dextromethorphan, the duration of action and effects of dextromethorphan are significantly increased in such poor metabolizers. Deaths and hospitalizations have been reported in recreational use by poor CYP2D6 metabolizers. -- Wikipedia. This compound is an NMDA receptor antagonist (receptors, N-methyl-D-aspartate) and acts as a non-competitive channel blocker. It is also used to study the involvement of glutamate receptors in neurotoxicity. [PubChem] Robitussin Pediatric Cough; Triaminic; Bayer Select Flu Relief; Bayer Select Head & Chest Cold; Bayer Select Night Time Cold; Benylin DM; Benylin DM (TN); Cerose-DM; Chloraseptic DM; Contac Day & Night Cold/Flu Day Caplets; Contac Jr. Non-drowsy Formula; Contac Nighttime Cold Medicine; Contac Severe Cold Formula Maximum Strength; Contac Severe Cold Formula Non-Drowsy; Coricidin Syrup; Cough-X; D-Methorphan; D-Methorphan Hydrobromide; delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano [Dcit]; Dextromethorfan [Czech]; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextromethorphan hydrobromide monohydrate; Dextromethorphan hydrobromide OROS Tablets; Dextromethorphan hydrobromide [BAN:JAN]; Dextrometorfano [INN-Spanish]; Dextrometorphan; Dextromorphan; Dexyromethorphan; Dimacol; Dimetapp DM None None None 5.5315 6.028 3.435 4.7835 2.2515 3.7615 3.6765 3.69 5.5045 4.1445 6.2005 2.526 2.129 3.927 6.145 3.091 3.59 270.0968792_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 6.396 6.033 8.862 8.002 7.68 8.568 9.9255 9.1555 8.9785 7.574 8.0335 10.3175 5.883 8.2845 8.7215 8.843 5.615 270.0992190_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 3.711 7.648 5.5145 5.453 6.9325 8.0485 8.928 7.298 5.4385 5.1405 5.8035 7.3625 3.756 2.9845 6.438 4.002 4.4645 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 8.0965 6.437 8.4675 6.743 7.6455 8.5115 9.652 7.7805 6.9915 7.0525 8.231 9.479 6.3275 7.819 7.8395 7.8575 7.334 270.1918177_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 5.417 3.262 4.013 1.331 1.402 4.1275 0.014 2.908 270.2073792_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 6.8885 6.8965 7.766 6.773 6.137 6.529 6.3745 6.333 5.9975 7.0775 6.0755 6.185 6.437 6.3945 6.6425 7.166 6.72 271.0651508_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 0.4 2.098 3.036 1.58 0.051 0.532 1.495 2.151 0.7215 1.645 2.587 1.549 0.5185 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 6.5015 5.712 6.266 5.8395 5.353 5.399 6.795 5.506 6.3265 5.4845 7.372 5.3115 5.1325 6.0885 6.373 6.057 5.6185 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 6.1695 2.918 5.8955 8.0415 7.955 4.203 6.4875 4.5715 5.1555 6.153 8.458 3.922 7.102 4.8515 6.658 6.3585 6.2615 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 4.273 4.784 6.098 4.618 4.768 6.7755 3.5045 3.241 0.892 5.7165 5.178 3.233 2.552 271.1164408_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 3.7785 4.326 5.4125 4.7175 4.9595 6.2455 5.5955 5.523 5.1675 5.6995 4.8905 5.073 4.1815 4.2865 6.744 4.7485 3.6505 271.1168660_MZ C10H12N4O4 Un 1.0 None None None None Putative assignment. Deoxyinosine is a nucleoside that is formed when hypoxanthine is attached to a deoxyribose ring (also known as a ribofuranose) via a beta-N9-glycosidic bond. Deoxyinosine is found in DNA while Inosine is found in RNA. Inosine is a nucleic acid important for RNA editing. Adenosine deaminase (ADA) catalyzes the conversion of adenosine and deoxyadenosine to inosine and deoxyinosine, respectively. ADA-deficient individuals suffer from severe combined immunodeficiency (SCID) and are unable to produce significant numbers of mature T or B lymphocytes. This occurs as a consequence of the accumulation of ADA substrates or their metabolites. Inosine is also an intermediate in a chain of purine nucleotides reactions required for muscle movements. 2'-Deoxyinosine; 2-Deoxy-Inosine; 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-1; 9-dihydro-6H-purin-6-one; 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-Hypoxanthine; 9-(2-Deoxy-beta-D-erythro-pentofuranosyl)-Hypoxanthine; 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-1; 9-dihydro-6H-purin-6-one; 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-Hypoxanthine; D-Ino; delta-Ino; Deoxyinosine None None None 5.398 6.119 5.4815 5.3465 5.675 5.183 5.4105 4.8095 5.802 5.7295 5.71 5.39 5.178 4.9095 6.253 5.587 5.5805 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 4.327 6.2795 5.6245 4.4785 5.155 4.7765 3.519 5.5435 4.4845 4.857 4.5365 3.9755 6.553 5.4245 5.0225 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 4.2695 4.6305 5.164 3.493 2.661 4.9035 4.694 4.017 3.844 5.0045 3.973 3.204 4.236 4.2195 4.9855 4.6825 4.4615 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 4.467 3.712 6.3175 4.365 2.242 2.8755 3.119 3.404 1.148 4.592 3.9985 4.4965 3.731 3.6225 4.821 3.345 271.1522320_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 4.259 4.666 3.09 1.555 3.473 2.9095 3.042 4.4915 3.1635 2.385 3.461 3.929 4.0085 3.9435 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 2.003 1.648 2.492 1.834 2.196 2.743 271.2023453_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 6.2415 4.649 7.7185 4.2065 4.8265 7.0555 6.79 8.2475 4.6975 7.0665 4.8105 4.5465 5.0575 4.2885 5.3205 7.114 6.0 271.2027643_MZ C18H24O2 Un 1.0 None None None None Putative assignment. Estradiol or 17a-Estradiol (+)-3; 17b-Estradiol; (17b)-Estra-1; 3; 5(10)-triene-3; 17-diol; 13b-Methyl-1; 3; 5(10)-gonatriene-3; 17b-ol; 17b-Estradiol; 17b-Oestradiol; 3; 17-Epidihydroxyestratriene; 3; 17b-Dihydroxyestra-1; 3; 5(10)-triene; 3; 17b-Estradiol; Aerodiol; Agofollin; Altrad; Amnestrogen; Aquadiol; b-Estradiol; Bardiol; beta-Estradiol; Climaderm; Climara; Compudose; Corpagen; D-Estradiol; D-Oestradiol; delta-Estradiol; delta-Oestradiol; Dermestril; Dihydro-Theelin; Dihydrofollicular hormone; Dihydrofolliculin; Dihydromenformon; Dihydrotheelin; Dihydroxyestrin; Dimenformon; Diogyn; Diogynets; Divigel None None None 7.8555 7.402 8.735 5.7275 7.388 8.989 8.4185 8.899 5.594 8.4135 6.9985 6.096 7.034 7.073 8.007 9.012 7.9195 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 6.118 7.9105 5.144 3.7405 6.1475 3.5215 5.961 6.3935 5.213 6.171 8.67 5.4225 4.022 3.822 6.392 6.3195 7.0475 271.2267977_MZ C18H24O2 Un 1.0 None None None None Putative assignment. Estradiol or 17a-Estradiol (+)-3; 17b-Estradiol; (17b)-Estra-1; 3; 5(10)-triene-3; 17-diol; 13b-Methyl-1; 3; 5(10)-gonatriene-3; 17b-ol; 17b-Estradiol; 17b-Oestradiol; 3; 17-Epidihydroxyestratriene; 3; 17b-Dihydroxyestra-1; 3; 5(10)-triene; 3; 17b-Estradiol; Aerodiol; Agofollin; Altrad; Amnestrogen; Aquadiol; b-Estradiol; Bardiol; beta-Estradiol; Climaderm; Climara; Compudose; Corpagen; D-Estradiol; D-Oestradiol; delta-Estradiol; delta-Oestradiol; Dermestril; Dihydro-Theelin; Dihydrofollicular hormone; Dihydrofolliculin; Dihydromenformon; Dihydrotheelin; Dihydroxyestrin; Dimenformon; Diogyn; Diogynets; Divigel None None None 5.0495 4.79 4.854 3.0895 3.7085 4.54 4.4655 3.915 3.9985 3.5685 6.0925 3.3785 3.7165 3.5085 4.976 3.589 4.454 271.2272624_MZ C18H24O2 Un 1.0 None None None None Putative assignment. Estradiol or 17a-Estradiol (+)-3; 17b-Estradiol; (17b)-Estra-1; 3; 5(10)-triene-3; 17-diol; 13b-Methyl-1; 3; 5(10)-gonatriene-3; 17b-ol; 17b-Estradiol; 17b-Oestradiol; 3; 17-Epidihydroxyestratriene; 3; 17b-Dihydroxyestra-1; 3; 5(10)-triene; 3; 17b-Estradiol; Aerodiol; Agofollin; Altrad; Amnestrogen; Aquadiol; b-Estradiol; Bardiol; beta-Estradiol; Climaderm; Climara; Compudose; Corpagen; D-Estradiol; D-Oestradiol; delta-Estradiol; delta-Oestradiol; Dermestril; Dihydro-Theelin; Dihydrofollicular hormone; Dihydrofolliculin; Dihydromenformon; Dihydrotheelin; Dihydroxyestrin; Dimenformon; Diogyn; Diogynets; Divigel None None None 4.968 5.623 3.1405 3.94 4.3625 5.242 4.985 4.301 5.1125 4.5605 9.4085 3.788 5.1365 5.6885 9.2 3.6295 5.396 272.1276682_MZ C14H27NO4 Un 1.0 None None None None Putative assignment. Heptanoylcarnitine 0 None None None 5.065 4.9525 4.363 4.749 2.1 5.623 4.3125 5.853 4.749 3.3725 5.904 4.154 5.553 5.6765 5.868 4.1575 272.1578363_MZ C14H27NO4 Un 1.0 None None None None Putative assignment. Heptanoylcarnitine 0 None None None 3.448 5.443 4.13 2.555 4.2085 2.274 3.996 0.828 4.152 3.674 2.834 0.997 1.791 4.264 272.1589543_MZ C14H27NO4 Un 1.0 None None None None Putative assignment. Heptanoylcarnitine 0 None None None 7.692 8.258 7.001 4.116 3.711 4.9505 4.754 8.7585 6.9165 7.961 5.4415 7.3105 4.013 7.0985 6.063 272.2341827_MZ C14H27NO4 Un 1.0 None None None None Putative assignment. Heptanoylcarnitine 0 None None None 5.2915 2.947 4.515 4.252 6.353 6.189 1.7985 5.838 5.349 6.3535 3.121 6.665 4.297 272.9711418_MZ C14H26O5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxytetradecanedioic acid is an unusual 3-hydroxydicarboxylic acid human metabolite found occasionally in urine. (PMID 2925825) High levels of 3-Hydroxytetradecanedioic acid (and other 3-hydroxydicarboxylic acids) were detected in the urine of a patient with 3-hydroxydicarboxylic aciduria (PMID 1507493), due to acute intoxication associated with hopantenate occurs owing to pantothenic acid deficiency or the inhibition of CoA-requiring reactions during stress, i.e., infection, prolonged fasting, or malnutrition (PMID 2026687), and in a patient with thanatophoric dysplasia due to enhanced but incomplete oxidation of fatty acid, a consequence of a heterozygous point mutation, S249C in the fibroblast growth factor receptor 3 gene. (PMID 11879084). 3-Hydroxytetradecanedioate; 3-Hydroxytetradecanedioic acid None None None 2.222 7.599 8.391 8.085 5.815 5.409 8.755 8.829 3.4475 4.672 7.4685 4.71 8.386 6.084 7.9125 273.0287109_MZ C14H26O5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxytetradecanedioic acid is an unusual 3-hydroxydicarboxylic acid human metabolite found occasionally in urine. (PMID 2925825) High levels of 3-Hydroxytetradecanedioic acid (and other 3-hydroxydicarboxylic acids) were detected in the urine of a patient with 3-hydroxydicarboxylic aciduria (PMID 1507493), due to acute intoxication associated with hopantenate occurs owing to pantothenic acid deficiency or the inhibition of CoA-requiring reactions during stress, i.e., infection, prolonged fasting, or malnutrition (PMID 2026687), and in a patient with thanatophoric dysplasia due to enhanced but incomplete oxidation of fatty acid, a consequence of a heterozygous point mutation, S249C in the fibroblast growth factor receptor 3 gene. (PMID 11879084). 3-Hydroxytetradecanedioate; 3-Hydroxytetradecanedioic acid None None None 1.1975 6.732 3.4925 7.7185 4.0325 2.0685 3.8055 2.303 3.37 4.0045 0.037 6.213 3.5775 4.7675 5.704 7.5895 4.536 273.0663832_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 6.393 4.539 3.55 3.7615 4.6095 4.472 4.067 6.3145 5.235 6.5215 5.8785 4.644 3.8465 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 6.341 6.781 5.74 6.9305 6.8955 6.5115 5.9215 6.024 6.0195 6.9445 7.183 6.2505 6.9505 7.079 6.732 6.6995 7.388 273.1207333_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 3.878 4.58 2.339 1.186 2.79 0.002 0.962 0.268 2.5415 1.85 0.658 3.4425 2.716 273.1601041_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 6.391 6.5595 5.8745 6.9345 6.9575 6.4815 6.002 6.027 5.6635 6.892 6.9625 6.288 6.849 7.1165 6.5005 6.703 7.456 273.1701188_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 1.834 2.375 3.049 1.616 0.143 273.1706488_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 2.448 1.951 3.048 2.903 3.329 3.8365 2.968 3.0945 2.164 1.831 3.871 3.119 2.422 273.1709961_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 2.09 1.29 2.801 1.315 1.22 273.1710964_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 6.011 3.284 5.9385 5.074 5.37 6.9625 6.615 3.935 3.881 4.049 5.7455 4.629 4.291 4.3555 6.375 4.423 5.8745 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 6.0335 2.244 4.592 4.2145 4.8645 3.512 4.276 3.9395 3.5455 5.065 5.486 4.5015 4.7815 4.461 273.2131526_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 4.04 4.807 3.9275 4.274 4.6775 5.4155 3.774 4.276 5.2975 4.1695 3.286 5.7855 5.015 4.957 5.5455 5.2645 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 3.64 4.017 2.44 4.1055 5.772 3.8065 3.498 5.0265 5.402 3.716 3.153 3.654 4.0885 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 6.338 4.143 5.1105 5.765 5.3585 4.622 4.236 3.494 3.938 5.789 5.2765 4.177 3.472 4.302 5.967 5.402 4.4485 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 4.465 3.72 3.01 3.049 4.087 3.089 2.34 2.869 3.023 2.763 1.677 274.0903561_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 2.8265 2.442 3.426 3.668 2.249 274.0934257_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 6.5715 7.1905 8.075 8.837 6.449 7.621 9.1775 8.0505 9.1 7.9625 7.4825 8.704 6.8015 8.2995 7.2325 7.2185 7.924 274.0935534_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 1.309 0.345 4.732 0.027 0.175 1.148 1.858 0.059 3.3905 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 7.132 10.057 9.25 12.28 7.689 10.5325 9.9365 8.7215 9.0295 10.1415 10.035 11.263 9.2025 9.285 9.8905 7.9965 9.614 274.0948960_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 7.102 5.4325 7.753 6.535 7.592 9.4035 10.923 6.967 5.328 3.076 8.7525 9.4775 5.134 6.106 8.298 6.453 6.8205 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 4.969 6.3375 6.2425 5.54 6.3285 3.963 5.04 4.608 5.065 6.594 6.4255 5.584 3.9625 5.682 6.7105 4.026 274.1393189_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 5.4805 4.582 0.007 6.936 4.841 2.278 0.064 3.763 3.315 274.1413397_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 6.6565 3.2725 4.834 7.077 3.837 5.194 3.063 3.856 4.65 274.1843633_MZ C10H17N3O6 Un 1.0 None None None None Putative assignment. Norophthalmic acid or Gamma-Glutamylglutamine gamma-Glu-gln; gamma-Glutamylglutamine; N-L-gamma-Glutamyl-L-Glutamine None None None 4.1075 5.5175 7.286 5.983 5.5705 8.2565 5.618 6.6875 4.205 5.6765 7.457 5.5595 7.4305 5.863 6.9205 7.8205 4.962 274.2759324_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 12.2915 12.5915 11.6455 12.291 11.739 11.2495 10.7445 11.1335 12.4645 11.3805 11.945 11.795 11.389 11.598 12.1455 11.6885 11.1625 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 7.1005 10.379 11.588 7.306 7.835 9.115 4.2265 8.0995 12.2395 7.2465 7.446 11.029 7.9635 11.605 6.906 11.055 275.0235576_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 4.922 3.885 5.165 3.282 3.5275 6.7705 5.664 2.04 3.9305 4.3 4.398 5.789 3.587 6.643 5.0765 3.502 275.0239180_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 0.208 5.857 3.614 6.101 8.118 2.196 5.1245 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 8.967 7.295 8.703 9.3305 7.283 4.4765 7.334 7.7255 9.6525 7.852 7.5425 8.5805 7.7365 9.1865 6.7715 8.7415 8.7125 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 3.613 4.142 4.2795 3.462 5.427 3.208 6.5695 4.8935 2.765 4.9065 2.908 2.582 5.139 3.753 3.2975 275.0962321_MZ C10H16N2O7 Un 1.0 None None None None Gamma Glutamylglutamic acid is made of two glutamic acid molecules. Glutamic acid (Glu), also referred to as glutamate (the anion), is one of the 20 proteinogenic amino acids. It is not among the essential amino acids. Glutamate is a key molecule in cellular metabolism. In humans, dietary proteins are broken down by digestion into amino acids, which serves as metabolic fuel or other functional roles in the body. Glutamate is the most abundant fast excitatory neurotransmitter in the mammalian nervous system. At chemical synapses, glutamate is stored in vesicles. Nerve impulses trigger release of glutamate from the pre-synaptic cell. In the opposing post-synaptic cell, glutamate receptors, such as the NMDA receptor, bind glutamate and are activated. Because of its role in synaptic plasticity, it is believed that glutamic acid is involved in cognitive functions like learning and memory in the brain. Glutamate transporters are found in neuronal and glial membranes. They rapidly remove glutamate from the extracellular space. In brain injury or disease, they can work in reverse and excess glutamate can accumulate outside cells. This process causes calcium ions to enter cells via NMDA receptor channels, leading to neuronal damage and eventual cell death, and is called excitotoxicity. The mechanisms of cell death include: * Damage to mitochondria from excessively high intracellular Ca2+. * Glu/Ca2+-mediated promotion of transcription factors for pro-apoptotic genes, or downregulation of transcription factors for anti-apoptotic genes. Excitotoxicity due to glutamate occurs as part of the ischemic cascade and is associated with stroke and diseases like amyotrophic lateral sclerosis, lathyrism, and Alzheimer's disease. glutamic acid has been implicated in epileptic seizures. Microinjection of glutamic acid into neurons produces spontaneous depolarization around one second apart, and this firing pattern is similar to what is known as paroxysmal depolarizing shift in epileptic attacks. This change in the resting membrane potential at seizure foci could cause spontaneous opening of voltage activated calcium channels, leading to glutamic acid release and further depolarization. (http://en.wikipedia.org/wiki/Glutamic_acid). gamma-Glutamylglutamate; N-gamma-L-Glutamyl-L-glutamic acid None None None 6.331 3.7005 6.257 3.272 4.3345 7.264 6.9305 3.411 2.854 3.501 7.193 5.6325 4.932 4.724 6.389 7.265 5.602 275.0962609_MZ C10H16N2O7 Un 1.0 None None None None Gamma Glutamylglutamic acid is made of two glutamic acid molecules. Glutamic acid (Glu), also referred to as glutamate (the anion), is one of the 20 proteinogenic amino acids. It is not among the essential amino acids. Glutamate is a key molecule in cellular metabolism. In humans, dietary proteins are broken down by digestion into amino acids, which serves as metabolic fuel or other functional roles in the body. Glutamate is the most abundant fast excitatory neurotransmitter in the mammalian nervous system. At chemical synapses, glutamate is stored in vesicles. Nerve impulses trigger release of glutamate from the pre-synaptic cell. In the opposing post-synaptic cell, glutamate receptors, such as the NMDA receptor, bind glutamate and are activated. Because of its role in synaptic plasticity, it is believed that glutamic acid is involved in cognitive functions like learning and memory in the brain. Glutamate transporters are found in neuronal and glial membranes. They rapidly remove glutamate from the extracellular space. In brain injury or disease, they can work in reverse and excess glutamate can accumulate outside cells. This process causes calcium ions to enter cells via NMDA receptor channels, leading to neuronal damage and eventual cell death, and is called excitotoxicity. The mechanisms of cell death include: * Damage to mitochondria from excessively high intracellular Ca2+. * Glu/Ca2+-mediated promotion of transcription factors for pro-apoptotic genes, or downregulation of transcription factors for anti-apoptotic genes. Excitotoxicity due to glutamate occurs as part of the ischemic cascade and is associated with stroke and diseases like amyotrophic lateral sclerosis, lathyrism, and Alzheimer's disease. glutamic acid has been implicated in epileptic seizures. Microinjection of glutamic acid into neurons produces spontaneous depolarization around one second apart, and this firing pattern is similar to what is known as paroxysmal depolarizing shift in epileptic attacks. This change in the resting membrane potential at seizure foci could cause spontaneous opening of voltage activated calcium channels, leading to glutamic acid release and further depolarization. (http://en.wikipedia.org/wiki/Glutamic_acid). gamma-Glutamylglutamate; N-gamma-L-Glutamyl-L-glutamic acid None None None 5.0425 2.097 5.383 1.431 1.911 6.806 5.6995 3.736 1.764 1.238 6.32 4.1525 2.657 4.1895 5.756 6.373 4.443 275.1104403_MZ C11H20N2O6 Un 1.0 None None None None Saccharopine is an intermediate in the degradation of lysine, formed by condensation of lysine and alpha-ketoglutarate. The saccharopine pathway is the main route for lysine degradation in mammal and its first two reactions are catalyzed by enzymatic activities known as lysine-oxoglutarate reductase (LOR) and saccharopine dehydrogenase (SDH), which reside on a single bifunctional polypeptide (EC EC 1.5.1.8, LOR/SDH). The reactions involved by saccharopine dehydrogenases have a very strict substrate specificity for L-lysine, 2-oxoglutarate and NADPH. LOR/SDH has been detected in a number of mammalian tissues, mainly in the liver and kidney, contributing not only to the general nitrogen balance in the organism but also to the controlled conversion of lysine into ketone bodies. A tetrameric form has also been observed in human liver and placenta. LOR activity has also been detected in brain mitochondria during embryonic development, and this opens the question of whether the degradation of lysine has any functional significance during brain development and puts a new focus on the nutritional requirements for lysine in gestation and infancy. Finally, LOR and/or SDH deficiencies seem to be involved in a human autosomic genetic disorder known as familial hyperlysinemia, which is characterized by serious defects in the functioning of the nervous system, and characterized by deficiency in lysine-ketoglutarate reductase, saccharopine dehydrogenase, and saccharopine oxidoreductase activities. Saccharopinuria (high amounts of saccharopine in the urine) and saccharopinemia (an excess of saccharopine in the blood) are conditions present in some inherited disorders of lysine degradation. (PMID: 463877, 10567240, 10772957, 4809305). (S)-N-(5-amino-5-carboxypentyl)-L-Glutamic acid; epsilon-N-(L-Glutar-2-yl)-L-lysine; L-N-(5-Amino-5-carboxypentyl)-Glutamic acid; L-Saccharopin; L-Saccharopine; N(6)-(L-1; 3-Dicarboxypropyl)-L-lysine; N-(5-Amino-5-carboxypentyl)-glutamic acid; N-(5-Amino-5-carboxypentyl)-L-glutamic acid; N-[(5S)-5-Amino-5-carboxypentyl]-L-Glutamic acid; N6-(L-1; 3-Dicarboxypropyl)-L-lysine; Saccharopin None None None 5.8785 5.4695 6.1575 4.6865 6.036 5.439 5.4075 4.2665 5.859 6.122 5.5095 5.551 5.763 4.329 5.9495 4.528 4.889 275.1309151_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 7.5045 7.0285 3.594 6.6305 6.5345 4.103 3.7485 3.335 4.03 6.016 7.405 6.947 6.874 7.0775 7.281 6.7755 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 6.27 3.171 2.808 5.0355 4.229 2.404 4.424 2.08 1.303 3.014 1.551 2.857 275.1817109_MZ C18H28O2 Un 1.0 None None None None 19-Norandrosterone or 19-Nor-5-androstenediol or 19-Noretiocholanolone or Stearidonic acid 6; 9; 12; 15-Octadecatetraenoate; 6; 9; 12; 15-Octadecatetraenoic acid; Stearidonic acid; Stearidonic acid C18:4 None None None 3.153 2.955 2.409 2.823 3.0335 2.781 1.9235 2.876 3.329 2.996 2.491 3.274 2.5375 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 6.9395 7.0745 6.3745 6.36 6.731 5.7375 6.39 6.0055 6.607 5.716 7.634 6.0755 5.8175 6.112 7.7245 6.183 6.4685 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 8.787 8.024 9.825 8.449 8.303 9.6185 10.6255 10.134 8.2145 7.61 9.774 10.272 9.1375 10.065 8.329 8.1635 10.2535 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 4.1505 3.866 2.292 3.8 3.97 4.492 2.462 4.207 2.628 1.539 2.494 1.66 276.1413080_MZ C18H28O2_circa Un 1.0 None None None None Provisional assignment. 19-Norandrosterone or 19-Nor-5-androstenediol or 19-Noretiocholanolone or Stearidonic acid 6; 9; 12; 15-Octadecatetraenoate; 6; 9; 12; 15-Octadecatetraenoic acid; Stearidonic acid; Stearidonic acid C18:4 None None None 6.966 6.6 8.651 6.295 6.7755 6.4225 9.298 7.8255 6.4665 5.363 6.1235 8.4845 6.234 8.339 5.968 7.656 7.0505 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 8.572 7.823 3.2995 6.0335 0.198 8.213 7.0815 5.685 277.0614651_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 2.909 4.58 3.527 3.641 2.567 4.1185 2.795 3.116 2.958 4.2065 1.775 2.148 2.554 4.37 3.7065 277.0996409_MZ C16H22O4 Un 1.0 None None None None Putative assignment. Alpha-CEHC or Monoethylhexyl phthalic acid 2; 5; 7; 8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman; 6-Hydroxy-2; 5; 7; 8-tetramethyl-2-Chromanpropionic acid; 6-Hydroxy-2-(2-carboxylethyl)-2; 5; 7; 8-tetramethylchroman; 6-Hydroxy-2-carboxylethyl-2; 5; 7; 8-tetramethylchroman; alpha-CEHC None None None 2.879 4.057 4.607 6.214 3.131 7.3595 5.467 3.544 4.5595 5.0955 2.912 5.0725 5.727 2.648 277.1037022_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 7.615 6.1505 8.191 8.059 5.777 8.011 8.719 7.6275 8.1215 7.599 8.2475 8.3095 7.7045 7.9155 7.8535 7.926 8.0905 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 3.222 1.92 3.104 5.151 3.734 2.4695 2.441 1.458 1.686 1.258 5.233 277.1294248_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 2.056 2.346 2.542 1.343 1.184 277.1362862_MZ C16H22O4 Un 1.0 None None None None Alpha-CEHC or Monoethylhexyl phthalic acid 2; 5; 7; 8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman; 6-Hydroxy-2; 5; 7; 8-tetramethyl-2-Chromanpropionic acid; 6-Hydroxy-2-(2-carboxylethyl)-2; 5; 7; 8-tetramethylchroman; 6-Hydroxy-2-carboxylethyl-2; 5; 7; 8-tetramethylchroman; alpha-CEHC None None None 7.2145 4.8925 7.7985 6.613 6.1155 9.2285 6.8545 6.083 6.344 4.8875 6.6075 9.7665 4.33 4.96 4.8685 4.8105 7.634 277.1443725_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 8.7655 8.9795 8.21 8.914 8.1475 8.3615 7.426 8.178 9.4155 8.5945 8.6635 8.391 8.4135 8.247 8.6705 8.5345 8.169 277.1452463_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 4.6395 5.219 4.5605 3.816 4.5805 3.4435 4.956 4.134 4.4505 3.5965 5.994 4.393 3.7035 3.7785 6.073 4.192 4.337 277.1459569_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 2.872 3.515 2.012 4.587 2.092 3.7325 2.5135 2.107 3.269 5.044 2.846 2.442 1.86 4.4365 3.189 3.694 277.1478903_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 4.2065 3.849 5.454 4.894 4.753 5.54 3.3985 3.4355 4.644 5.62 4.836 4.9665 6.6675 5.5515 6.1205 5.518 4.3645 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 7.8915 6.8385 7.0805 7.377 7.0175 6.9615 6.0755 6.903 7.5835 8.6435 6.575 6.94 9.5185 8.2535 7.0295 7.768 6.893 277.1501054_MZ C15H22N2O3 Un 1.0 None None None None Leucyl-phenylalanine (leu-phe) is a peptide made of leucine and phenylalanine molecules. They are an essential amino acids. 2-(2-Amino-4-methyl-pentanoylamino)-3-phenyl-propionic acid; DL-leu-DL-phe; DL-leucyl-DL-phenylalanine; Leu-phe None None None 4.1 5.38 4.848 4.972 5.109 5.1315 4.3675 3.9685 4.328 5.3075 5.3565 3.8605 4.846 4.225 5.0165 5.6165 5.1775 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 4.142 4.505 2.8495 3.369 3.253 6.262 6.691 3.734 3.129 4.9465 4.427 4.306 3.234 277.1752812_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 7.502 7.614 3.364 3.886 4.134 5.857 0.232 4.106 3.925 277.2179680_MZ C18H30O2 Un 1.0 None None None None Alpha-Linolenic acid or Gamma-Linolenic acid (9; 12; 15)-linolenate; (9; 12; 15)-linolenic acid; (9Z; 12Z; 15Z)-Octadecatrienoate; (9Z; 12Z; 15Z)-Octadecatrienoic acid; (Z; Z; Z)-9; 12; 15-Octadecatrienoate; (Z; Z; Z)-9; 12; 15-Octadecatrienoic acid; 9; 12; 15-Octadecatrienoate; 9; 12; 15-Octadecatrienoic acid; 9-cis; 12-cis; 15-cis-Octadecatrienoate; 9-cis; 12-cis; 15-cis-Octadecatrienoic acid; a-Linolenate; a-Linolenic acid; All-cis-9; 12; 15-Octadecatrienoate; All-cis-9; 12; 15-Octadecatrienoic acid; alpha-Linolenate; alpha-Linolenic acid; cis; cis; cis-9; 12; 15-Octadecatrienoate; cis; cis; cis-9; 12; 15-Octadecatrienoic acid; cis-9; 12; 15-Octadecatrienoate; cis-9; 12; 15-Octadecatrienoic acid; Industrene 120; Linolenate; Linolenic acid None None None 7.033 5.5615 4.907 5.1845 4.509 2.648 5.658 5.365 6.6205 7.777 6.4995 2.267 2.741 7.577 5.025 278.0312196_MZ C18H30O2_circa Un 1.0 None None None None Provisional assignment. Alpha-Linolenic acid or Gamma-Linolenic acid (9; 12; 15)-linolenate; (9; 12; 15)-linolenic acid; (9Z; 12Z; 15Z)-Octadecatrienoate; (9Z; 12Z; 15Z)-Octadecatrienoic acid; (Z; Z; Z)-9; 12; 15-Octadecatrienoate; (Z; Z; Z)-9; 12; 15-Octadecatrienoic acid; 9; 12; 15-Octadecatrienoate; 9; 12; 15-Octadecatrienoic acid; 9-cis; 12-cis; 15-cis-Octadecatrienoate; 9-cis; 12-cis; 15-cis-Octadecatrienoic acid; a-Linolenate; a-Linolenic acid; All-cis-9; 12; 15-Octadecatrienoate; All-cis-9; 12; 15-Octadecatrienoic acid; alpha-Linolenate; alpha-Linolenic acid; cis; cis; cis-9; 12; 15-Octadecatrienoate; cis; cis; cis-9; 12; 15-Octadecatrienoic acid; cis-9; 12; 15-Octadecatrienoate; cis-9; 12; 15-Octadecatrienoic acid; Industrene 120; Linolenate; Linolenic acid None None None 0.561 1.088 2.296 7.919 5.866 2.186 6.41 8.3885 3.138 4.7975 8.531 8.7345 0.041 3.415 2.59 4.4675 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 8.4355 8.3255 7.9785 7.8575 8.079 7.9035 7.434 7.6405 8.438 8.2405 8.0725 7.4295 7.9195 8.009 8.3665 8.375 8.0265 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 7.479 8.432 2.631 0.083 5.4165 7.861 6.2205 5.695 4.072 2.6475 7.6025 7.756 7.4695 7.5055 7.937 4.8945 7.214 279.0211135_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 4.4445 6.8165 4.351 3.951 5.6685 4.7815 6.3055 3.8185 2.904 2.151 6.6615 6.4985 4.0495 0.0 6.3945 2.8675 4.731 279.0974118_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 6.803 6.366 6.7805 6.1995 7.138 5.9575 6.0735 6.395 6.995 6.436 6.4915 6.6685 6.1995 6.608 6.838 6.3625 6.372 279.1015488_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 8.856 7.716 9.1475 8.8615 7.864 7.955 8.8935 7.565 8.4145 7.9355 8.696 8.7735 8.1225 8.757 8.532 9.2295 8.1015 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 5.2105 5.364 5.28 5.4235 4.9495 4.6795 4.2095 4.603 5.894 5.5295 5.3135 5.0045 5.0005 5.389 5.5965 5.1795 4.1325 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 7.7505 6.297 8.599 7.4315 7.5755 6.4675 8.101 7.2125 8.508 9.267 7.0255 8.3715 7.505 7.195 6.092 7.0765 7.873 279.1582245_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 4.934 5.3835 4.765 4.672 5.423 5.073 5.121 4.2425 4.3425 5.8205 6.253 4.464 5.5335 5.6425 5.995 5.498 4.645 279.1588927_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 6.8755 8.095 7.297 8.598 8.0155 6.306 7.292 7.9035 7.462 7.397 7.1345 7.7515 8.241 6.5055 7.349 7.2395 7.595 279.1613424_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 3.928 3.442 2.9135 4.702 4.107 3.5045 3.5355 3.784 4.051 4.9615 4.215 4.556 4.112 3.825 4.0075 4.7815 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 5.287 1.978 3.6185 4.5425 3.699 2.9415 3.173 2.745 0.754 2.4305 2.2135 3.0955 3.6715 2.953 4.2435 3.642 3.693 279.2331156_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 12.4235 9.674 9.576 10.8985 9.3475 7.596 8.295 10.1535 11.7995 7.3455 11.845 7.9555 8.769 6.635 10.8105 7.6305 7.9515 280.1650446_MZ C10H19N3O5 Un 1.0 None None None None Putative assignment. Gamma glutamyl ornithine or Aspartylysine or Alpha-Aspartyl-lysine gamma Glutamyl ornithine; gamma-Glutamylornithine; L-gamma-Glutamyl-L-ornithine None None None 2.048 2.036 1.4635 1.6805 1.9665 3.316 280.9679754_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 9.936 10.104 9.606 9.0905 9.9885 9.214 10.2565 9.4435 9.658 8.8965 11.03 9.2965 9.2025 9.415 11.039 9.603 9.9045 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 4.052 8.441 6.951 6.273 5.508 6.41 6.37 5.1565 3.644 4.254 6.6995 3.57 7.8385 3.0875 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 3.07 3.362 0.077 3.413 4.349 1.9385 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 3.448 5.043 0.671 4.062 5.2065 4.477 3.405 4.703 4.317 4.096 4.6255 3.43 5.3995 4.899 5.103 2.9205 5.134 281.0909174_MZ C18H34O2_circa Un 1.0 None None None None Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid (9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo None None None 3.205 1.7025 5.415 2.362 3.441 1.837 4.853 2.049 281.1001386_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 6.138 5.118 2.198 1.376 6.307 5.3 5.338 4.061 3.1265 8.4165 4.899 3.759 3.738 5.419 4.618 281.1012807_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 5.939 5.672 2.916 1.993 4.444 5.5735 5.96 4.295 3.248 8.903 5.338 6.056 3.974 5.891 5.0055 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 4.873 4.1005 4.2665 5.6535 6.509 9.3875 5.4975 3.599 4.074 4.798 4.487 5.878 6.041 6.3635 5.159 5.7605 6.316 281.1066552_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 4.216 2.507 2.951 3.431 5.204 4.9345 5.1765 4.386 3.114 3.2925 5.028 2.8215 4.2255 4.2375 5.68 4.3105 5.388 281.1150314_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 2.966 2.1345 4.35 1.273 281.1200347_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 8.034 9.2365 7.8415 7.371 8.701 8.1915 8.6785 7.8045 6.334 7.389 8.844 6.5735 8.2105 6.7735 9.8765 7.9385 7.921 281.1200823_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 4.088 6.563 4.266 4.143 4.63 3.196 5.3975 3.846 5.0885 6.954 3.5285 5.911 3.1335 6.713 4.986 5.7335 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 2.143 2.651 6.867 1.6095 4.7925 3.426 4.8655 3.695 4.34 1.451 281.1392946_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 1.604 6.349 2.27 1.291 3.617 1.372 1.286 281.1396674_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 7.05 4.9625 3.038 5.98 3.369 281.1848924_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 6.432 3.132 6.184 4.955 8.5965 3.766 1.795 4.9765 3.063 2.692 7.4645 4.559 2.109 281.1941682_MZ C18H34O2 Un 1.0 None None None None Putative assignment. Oleic acid or Elaidic acid or Vaccenic acid (9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo None None None 5.0335 4.17 6.875 6.616 6.2705 7.1995 6.056 6.292 5.894 6.7725 5.7645 5.808 5.216 5.8315 6.3665 6.8455 6.2905 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 12.4745 11.2555 10.541 11.953 8.7745 8.7535 9.1085 11.313 12.5175 7.9005 12.5965 10.1205 9.712 9.452 12.119 9.6315 7.9655 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 4.41 10.497 5.5425 9.728 8.771 8.403 9.318 9.1115 9.2995 9.516 4.312 7.0 9.2085 10.098 7.4275 9.1235 4.576 282.0844206_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 8.849 6.507 8.606 2.277 6.962 8.688 5.377 4.813 6.572 282.0945435_MZ C18H34O2_circa Un 1.0 None None None None Provisional assignment. Oleic acid or Elaidic acid or Vaccenic acid (9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9; 10-Octadecenoate; 9; 10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo None None None 5.025 4.942 4.705 6.46 4.273 6.8145 5.3835 4.176 4.295 6.3005 4.897 4.567 5.343 3.562 3.4165 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 8.481 8.4285 8.224 8.0575 8.2525 8.031 7.6315 8.0165 8.602 8.1795 8.4625 7.5565 7.8945 7.885 8.7045 8.2955 7.919 283.0402255_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 0.036 2.936 2.519 2.1545 2.616 1.467 2.233 283.0559733_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 3.236 3.597 3.167 2.167 1.523 3.163 2.2485 4.498 2.027 1.943 4.593 0.937 2.087 283.1157902_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 5.507 4.0175 4.8175 4.6375 5.6795 3.639 6.042 4.3265 5.756 5.197 5.382 5.315 4.8 3.349 5.161 4.611 4.3795 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 9.954 4.277 5.5365 4.7785 4.9125 4.1605 7.307 6.032 4.532 9.266 5.593 8.474 4.914 3.298 2.189 3.031 5.6045 283.1500877_MZ C13H16O7 Un 1.0 None None None None Putative assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor. 4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG None None None 6.352 7.4865 6.8815 6.818 6.7395 5.602 7.1635 6.961 4.996 8.078 8.0815 6.3795 8.0565 7.5465 8.5395 7.5795 7.992 283.1644492_MZ C13H16O7 Un 1.0 None None None None Putative assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor. 4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG None None None 5.989 3.6015 5.1275 4.6495 3.3505 4.161 5.3455 4.0645 4.998 4.5135 6.5465 5.0125 3.9505 5.556 4.072 4.9115 4.6995 283.1646299_MZ C13H16O7 Un 1.0 None None None None Putative assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor. 4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG None None None 6.432 4.4625 6.016 5.288 3.899 5.1085 6.611 4.97 5.526 5.0745 6.9125 4.692 3.4915 6.2855 4.8065 5.439 5.612 283.1919197_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 3.4095 2.715 2.687 5.9255 6.574 5.029 3.621 5.2705 3.878 2.799 3.191 2.9155 3.858 5.5335 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 6.087 7.512 6.436 6.1805 7.1425 5.3055 6.753 6.5025 4.994 8.2835 6.4385 6.131 7.578 7.089 7.719 7.575 7.141 283.2440475_MZ C13H16O7_circa Un 1.0 None None None None Provisional assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor. 4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG None None None 3.4635 7.442 3.311 1.493 2.529 3.649 3.272 2.884 7.174 5.232 5.599 2.164 3.838 283.2645680_MZ C13H16O7_circa Un 1.0 None None None None Provisional assignment. p-Cresol glucuronide is a glucuronide derivative a p-Cresol that is typically excreted in the urine. P-Cresol (the precursor of p-cresol sulfate (PCS) and p-cresol glucuronide (PCG)) is mainly generated as an end product of tyrosine biotransformation by anaerobic intestinal bacteria. During passage through the colonic mucosa and liver, sulfatation and glucuronidation generates p-Cresol sulfate (as the most preponderant metabolite) and p-Cresol glucuronide (at markedly lower concentrations) (PMID: 23826225). Cresols are known as methylphenols. Cresols are used to dissolve other chemicals, such as disinfectants and deodorizers. They are also used to make specific chemicals that kill insect pests. Cresol solutions are used as household cleaners and disinfectants such as Lysol. Cresol solutions can also be found in photographic developers. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote, cresolene and cresylic acids, which are wood preservatives. Microbes in the soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting. Cresols are also a chemical component found in Sharpie Markers. P-cresol is a major component in pig odor. 4-Methylphenyl beta-D-glucopyranosiduronate; 4-Methylphenyl beta-D-glucopyranosiduronic acid; Cresol glucuronide; Cresyl glucuronide; Cresylglucuronide; p-Cresyl glucuronide; p-Cresyl-beta-D-glucuronide; p-Cresylglucuronide; pCG None None None 10.276 10.856 9.207 9.995 8.729 9.2465 9.3105 8.9835 10.2875 9.284 11.1705 9.4075 8.2285 9.8965 10.7105 8.955 9.1885 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 10.482 9.3125 7.3585 6.077 4.6355 5.9805 6.5625 11.393 6.878 5.058 5.6145 3.689 3.62 9.4835 2.88 284.1300632_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 3.071 4.2935 3.609 1.6795 5.386 2.936 7.2535 5.476 4.362 0.844 2.266 1.64 7.9775 5.1805 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 1.697 0.282 0.009 2.425 0.297 1.6245 1.842 1.358 1.271 0.011 0.234 2.08 4.141 0.53 2.0865 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 3.324 3.615 4.495 0.044 3.7575 2.653 3.201 2.1395 2.1705 3.796 3.44 3.207 285.0853366_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 3.2175 1.503 1.9835 0.99 1.472 2.7085 4.03 1.899 0.423 1.8045 4.452 1.005 285.1079421_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 5.864 4.2325 4.293 6.089 4.8565 3.57 2.681 3.356 285.1113788_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 6.086 4.838 5.859 4.527 5.282 2.4445 6.444 6.112 5.006 5.009 4.41 3.11 3.433 285.1123318_MZ C16H30O4_circa Un 1.0 None None None None Provisional assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 5.212 4.3695 7.0525 5.084 6.249 5.668 7.2445 5.509 6.161 6.1445 5.388 6.0815 6.148 2.818 4.6305 4.5385 6.6665 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 4.706 6.192 2.477 6.353 3.1125 6.7645 4.357 3.522 5.529 4.412 4.739 4.432 3.688 5.5905 4.2595 4.716 285.1137321_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 5.2695 6.457 5.121 5.4575 3.979 7.105 3.914 9.168 4.858 4.777 7.679 3.0525 4.688 285.1139532_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 3.14 6.243 6.724 0.821 1.92 4.2555 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 4.586 4.334 6.3425 5.309 5.556 5.816 5.892 6.039 5.6465 6.1115 3.557 6.079 5.4235 5.835 6.364 5.722 285.1240041_MZ C16H30O4 Un 1.0 None None None None Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 6.66 6.6115 5.4685 6.9725 6.8545 5.3695 6.0775 5.7155 5.8865 6.333 7.3085 5.2805 6.4525 6.1755 6.74 5.6215 6.378 285.1330711_MZ C16H30O4 Un 1.0 None None None None Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 1.889 1.557 3.9375 3.187 3.1 7.258 2.816 285.1343082_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 2.921 4.184 7.508 4.691 5.0915 4.0765 7.095 4.516 5.655 5.288 5.38 6.002 4.3245 3.1045 3.656 4.3785 4.5635 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 3.3 2.235 3.831 4.069 3.2925 3.913 4.585 1.959 3.106 3.383 4.56 1.87 4.815 2.463 1.991 285.1710194_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 4.87 3.6375 4.681 6.687 7.2995 4.958 6.6915 4.4235 3.607 1.965 5.8615 1.748 1.429 285.1711052_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 1.667 2.115 3.226 2.2875 2.815 1.898 1.455 2.0415 3.072 2.936 2.387 285.2077697_MZ C16H30O4 Un 1.0 None None None None Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 3.5245 4.551 4.7125 4.3405 5.317 6.64 7.627 5.805 4.46 6.5035 4.295 4.429 5.415 3.408 4.442 6.0215 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 3.923 4.2205 4.9375 2.114 4.5065 5.8655 6.7385 6.9015 4.4715 7.365 5.39 3.155 6.485 6.3645 6.5785 6.8215 5.4155 285.2445851_MZ C16H30O4 Un 1.0 None None None None Putative assignment. Hexadecanedioic acid is activated by mitochondrial and microsomal fractions in liver (PMID 4372285). It has an antitumor activity (PMID 14987827). 1; 14-Tetradecanedicarboxylate; 1; 14-Tetradecanedicarboxylic acid; 1; 16-Hexadecanedioate; 1; 16-Hexadecanedioic acid; a; w-Tetradecanedicarboxylate; a; w-Tetradecanedicarboxylic acid; Hexadecanedioate; Hexadecanedioic acid; N-Tetradecane-w; w'-dicarboxylate; N-Tetradecane-w; w'-dicarboxylic acid; Thapsate; Thapsic acid None None None 5.885 4.51 4.0035 4.389 3.363 3.8465 5.533 3.9565 4.125 4.549 6.187 4.639 3.726 2.2885 4.0335 3.496 4.3155 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 3.075 1.627 3.006 4.074 5.651 1.315 1.896 6.23 286.0027908_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 3.981 1.841 4.8365 4.934 6.071 286.0909830_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 4.376 3.504 3.894 2.39 4.0135 4.7535 4.44 3.2975 2.15 6.0485 3.518 4.0535 4.687 3.2875 3.765 286.0945322_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 4.4 5.739 2.114 6.009 4.379 7.1175 5.85 3.54 4.379 5.4985 1.83 3.817 5.5585 4.007 4.1 286.0994516_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 4.798 3.8795 5.5115 4.93 7.489 4.6585 8.1875 7.037 6.368 3.109 6.164 6.7685 3.8565 4.483 6.0395 2.874 4.0395 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 5.385 7.224 4.912 3.6485 2.9805 4.675 4.231 4.7635 5.8235 2.403 5.571 4.798 4.4725 6.0655 3.8675 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 6.661 7.3935 6.6255 6.07 7.148 5.917 8.593 7.917 4.297 6.126 2.323 5.0615 3.35 1.7175 9.6315 7.9165 2.204 286.1742229_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 7.608 1.039 6.8285 4.0105 4.471 1.822 3.417 3.327 7.4775 6.092 5.8195 5.173 4.432 5.791 4.8725 286.1754258_MZ C15H29NO4 Un 1.0 None None None None L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033). Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency. MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450). (-)-Octanoylcarnitine; L-Carnitine octanoyl ester; L-O-Octanoylcarnitine; L-Octanoylcarnitine; Octanoate; Octanoic acid; Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; Octanoyl-L-carnitine; Octanoylcarnitine None None None 5.676 8.9305 5.5265 2.0405 3.165 3.171 2.3635 6.137 6.9955 3.254 5.2165 5.285 5.294 7.3595 5.3325 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 4.736 2.031 3.691 3.108 3.819 4.113 4.037 4.505 3.901 3.569 3.012 4.419 2.317 2.893 287.1223140_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 5.636 4.881 6.696 2.975 7.1745 6.235 2.369 5.853 5.2845 5.272 5.1 4.584 5.0545 287.1337590_MZ C20H32O_circa Un 1.0 None None None None Provisional assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG). 13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol None None None 5.9165 3.6385 4.43 5.623 4.5065 3.983 3.423 1.9735 6.56 6.2855 3.088 4.9415 6.703 4.134 5.327 4.7095 4.078 287.1438969_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 5.882 5.67 6.109 6.2315 6.349 6.002 5.804 5.317 5.8225 6.6485 4.2575 5.9095 6.111 6.106 6.576 6.657 5.6975 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 4.157 3.749 1.821 1.6735 4.083 1.834 3.178 287.1579276_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 6.163 4.2095 6.5 4.638 5.2735 5.853 6.0065 6.214 5.581 7.1925 5.4155 3.3645 6.359 5.8025 6.4005 6.524 6.4695 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 3.781 3.93 3.49 3.003 0.869 2.708 1.794 6.398 2.363 3.366 287.1688872_MZ C20H32O Un 1.0 None None None None Putative assignment. All-trans-13,14-dihydroretinol is involved in the retinol metabolism pathway. In this pathway, all-trans-13,14-dihydroretinol and an acceptor molecule is reversibly converted to retinol (vitamin A) plus reduced acceptor via the enzyme all-trans-retinol 13,14-reductase (EC 1.3.99.23). (KEGG). 13; 14-Dihydro-all-trans-retinol; 13; 14-Dihydro-Retinol; 13; 14-Dihydroretinol; All-trans-13; 14-Dihydroretinol None None None 6.278 5.4695 5.5295 0.7445 5.214 6.5745 5.7665 6.3585 5.013 5.927 2.705 4.187 5.2295 4.069 4.8175 5.365 6.9905 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 4.7275 6.222 1.938 0.097 3.521 5.0455 5.6815 5.312 4.928 4.695 7.034 5.755 4.0495 1.8785 6.004 5.686 288.0691814_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 5.097 5.7705 7.1775 3.8995 5.023 4.8575 3.591 4.4575 7.343 5.6745 5.0915 3.738 7.534 4.0755 4.9515 5.8 2.6725 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 1.6335 5.223 2.67 2.551 3.463 4.404 2.74 0.002 4.6335 3.8885 4.074 2.109 2.705 4.025 5.8815 288.1900860_MZ C11H19N3O6 Un 1.0 None None None None Putative assignment. Ophthalmic acid is an analogue of glutathione isolated from crystalline lens. gamma-Glu-alpha-aminobutyryl-GLY; L-gamma-Glutamyl-L-alpha-aminobutyrylglycine None None None 0.099 2.506 2.336 0.672 0.092 2.218 288.2546833_MZ C11H19N3O6_circa Un 1.0 None None None None Provisional assignment. Ophthalmic acid is an analogue of glutathione isolated from crystalline lens. gamma-Glu-alpha-aminobutyryl-GLY; L-gamma-Glutamyl-L-alpha-aminobutyrylglycine None None None 4.966 5.222 5.885 6.8395 5.2305 7.19 4.949 5.611 6.3975 6.7605 5.8935 4.777 5.2815 4.8935 5.3825 4.8915 5.6455 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 6.2735 4.6555 7.2355 6.663 8.306 8.599 9.452 8.034 8.7715 7.818 7.0795 9.227 6.1465 8.164 7.1415 5.008 6.868 289.1013715_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 6.8795 4.8695 0.107 5.794 4.8225 4.7135 3.716 4.87 4.993 3.112 2.9995 6.991 4.735 4.369 4.9475 7.484 289.1402168_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 8.036 8.0635 7.146 8.5395 5.84 6.6815 9.796 8.546 4.674 5.7035 6.9885 10.1925 5.8 3.286 8.732 7.7575 4.4425 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 4.675 5.9085 3.756 5.622 5.807 6.4685 2.8465 5.677 7.7235 4.323 4.842 3.775 5.3815 4.6955 3.885 289.1550230_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 6.865 6.042 7.4515 6.0735 7.292 7.2775 6.713 6.6975 6.9925 7.6125 7.9255 6.565 7.131 6.9095 6.968 6.939 7.3265 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 4.3565 6.7255 0.784 0.479 1.443 3.538 1.413 1.919 2.2015 5.135 1.8525 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 3.543 4.538 4.589 4.8085 3.018 4.39 4.418 4.203 4.423 2.973 290.0341760_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 4.953 3.399 4.903 0.947 4.8535 5.041 5.1105 6.448 3.026 4.51 2.839 6.046 5.442 2.955 290.0886069_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 7.9585 3.644 10.223 3.89 8.9595 5.274 9.271 9.218 8.2285 7.283 6.528 8.897 8.5565 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 3.769 1.9675 5.734 0.9075 3.192 7.0035 10.5965 4.305 1.808 1.796 7.7985 7.217 1.9765 3.374 6.549 2.475 2.6035 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 2.064 5.425 5.3515 5.061 3.5055 5.181 4.723 3.984 4.59 3.912 3.0835 2.982 4.251 290.2685066_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 7.431 7.6245 7.164 6.7905 7.3505 6.8805 6.7075 6.845 7.419 7.485 7.3025 6.318 6.626 6.216 7.464 7.071 7.3495 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 3.9035 9.307 8.8295 10.177 6.7125 3.708 6.1385 6.299 10.154 6.3805 5.333 6.935 0.019 8.698 3.4195 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 2.967 3.407 4.6515 3.289 6.452 4.239 2.886 3.971 4.118 2.154 3.754 4.975 4.5305 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 5.655 2.37 5.819 3.334 4.669 7.4315 5.8785 1.727 3.081 3.2985 3.213 5.806 1.956 4.929 3.9885 6.0175 3.821 291.1645253_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 3.633 2.314 3.383 3.457 5.22 4.336 2.903 2.811 3.8995 2.918 3.546 1.829 2.645 291.1701562_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 5.174 6.425 5.371 4.0395 6.611 5.0045 5.15 4.9715 4.813 5.0285 6.415 3.299 6.1815 4.96 6.2415 5.8425 4.465 291.1711739_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 6.0795 2.3955 6.3725 6.03 5.629 6.155 5.0665 7.0665 5.937 4.6845 5.478 2.9495 6.664 4.7465 4.8685 2.7905 291.1722656_MZ C13H25NO2S2_circa Un 1.0 None None None None Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] None None None 8.871 11.189 9.368 10.089 10.534 8.62 8.3535 9.1405 9.0505 8.589 10.242 9.0475 9.9295 8.375 10.8325 10.291 9.1755 291.1883118_MZ C13H25NO2S2_circa Un 1.0 None None None None Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] None None None 10.3625 10.375 10.3435 9.5545 10.8175 10.3055 10.0955 9.8305 9.5015 10.476 11.0615 9.387 10.541 10.296 10.5985 10.4485 10.276 291.1905973_MZ C13H25NO2S2_circa Un 1.0 None None None None Provisional assignment. S-(3-Methylbutanoyl)-dihydrolipoamide-E or S-(2-Methylbutanoyl)-dihydrolipoamide S-(2-Methylbutanoyl)dihydrolipoyllysine; [Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] None None None 7.178 7.2425 6.488 6.507 7.993 7.253 7.0955 6.0505 5.7945 7.369 8.1075 6.2315 7.436 7.0725 8.154 7.415 7.4575 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 2.212 8.2305 8.502 6.4995 8.489 4.86 4.782 8.4395 8.924 3.609 4.585 4.176 292.1041069_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 5.189 2.9025 4.4935 3.728 3.272 1.7735 3.249 3.217 2.814 1.451 4.3625 292.1171220_MZ C6H11O10P_circa Un 1.0 None None None None Provisional assignment. D-Glucuronic acid 1-phosphate is an end product of the UDP-glucuronic acid pathway. Formation of free glucuronic acid from UDP-glucuronic acid can be considered as the first step in the synthesis of vitamin C, a pathway that occurs in most vertebrates, although not in guinea pigs and primates, including humans. Free glucuronic acid can also be converted to pentose phosphate intermediates via the 'pentose pathway'. The latter is interrupted in subjects with pentosuria, who have a deficiency in l-xylulose reductase (EC 1.1.1.10, an enzyme that belongs to the short-chain dehydrogenase/reductase family) and excrete abnormal amounts of l-xylulose. Some xenobiotics stimulate the formation of vitamin C in animals and enhance the excretion of l-xylulose in humans with pentosuria and have shown that aminopyrine, metyrapone and other xenobiotics cause an almost instantaneous increase in the conversion of UDP-glucuronic acid to glucuronic acid. It is usually stated that glucuronic acid formation from UDP-glucuronic acid is the result of two successive reactions comprising the hydrolysis of UDP-glucuronic acid to glucuronic acid 1-phosphate and UMP by nucleotide pyrophosphatase (E-NPP3, EC 3.6.1.9), followed by dephosphorylation of glucuronic acid 1-phosphate. Glucuronidation is responsible for conjugating potentially toxic lipophilic compounds with glucuronic acid, thereby producing molecules with greater aqueous solubility that is excreted more readily into urine and bile. The rate at which any compound may be glucuronidated depends on the concentration and activity of the UDP-glucuronosyltransferases as well as the concentration of the cofactor UDP-glucuronic acid. UDP-glucuronic acid is formed after oxidation of UDP-glucose by UDP-glucose dehydrogenase (UGDH, EC 1.1.1.22) with NAD as the electron acceptor. UDP-glucuronic acid may then be either used as the glucuronic acid donor for xenobiotic conjugation reactions by UDPglucuronosyltransferases (GlcAT-P, EC 2.4.1.17), or degraded to D-glucuronic acid 1-phosphate after the phosphodiester bond is cleaved by E-NPP3. E-NPP3 is the same enzyme that further reduces D-Glucuronic acid 1-phosphate to free D-glucuronic acid. Decreases in UDP-glucuronic acid concentration may be due to reduced availability of UDP-glucose or decreased UGDH activity or to increased activities of GlcAT-P or E-NPP3. Exposure to volatile anesthetics reduces hepatic UDP-glucuronic acid concentrations, and alters the rate of conjugation of compounds such as acetaminophen, bilirubin, diethylstilbestrol, iopanoic acid and valproic acid in a non-sex-dependent fashion in experimental mice. The depletion of UDP-glucuronic acid by anesthetics is caused by altered activity of microsomal E-NPP3. (PMID: 2167093, 16689937, 1276). 1-O-Phosphono-D-glucopyranuronic acid; 1-O-Phosphono-delta-glucopyranuronic acid; 1-Phospho-a-D-glucuronate; 1-Phospho-alpha-delta-glucuronate; a-D-Glucopyranuronic acid 1-phosphate; a-D-Glucuronic acid 1-phosphate; alpha-D-Glucuronate 1-phosphate; alpha-D-Glucuronic acid 1-phosphate; alpha-delta-Glucopyranuronic acid 1-phosphate; alpha-delta-Glucuronate 1-phosphate; alpha-delta-Glucuronic acid 1-phosphate; D-Glucuronate 1-phosphate; D-Glucuronate-1-P; D-Glucuronate-1-phosphate; D-Glucuronic acid 1-phosphate; delta-Glucuronate 1-phosphate; delta-Glucuronate-1-P; delta-Glucuronate-1-phosphate; delta-Glucuronic acid 1-phosphate; Glucuronate-1-P; Glucuronate-1-phosphate; Glucuronic acid 1-phosphate None None None 4.255 5.28 4.232 5.682 3.2465 6.9435 5.174 4.022 2.26 4.4385 4.9475 2.816 3.184 3.872 3.007 2.4915 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 1.631 3.5235 0.917 0.093 293.0521485_MZ C6H11O10P Un 1.0 None None None None Putative assignment. D-Glucuronic acid 1-phosphate is an end product of the UDP-glucuronic acid pathway. Formation of free glucuronic acid from UDP-glucuronic acid can be considered as the first step in the synthesis of vitamin C, a pathway that occurs in most vertebrates, although not in guinea pigs and primates, including humans. Free glucuronic acid can also be converted to pentose phosphate intermediates via the 'pentose pathway'. The latter is interrupted in subjects with pentosuria, who have a deficiency in l-xylulose reductase (EC 1.1.1.10, an enzyme that belongs to the short-chain dehydrogenase/reductase family) and excrete abnormal amounts of l-xylulose. Some xenobiotics stimulate the formation of vitamin C in animals and enhance the excretion of l-xylulose in humans with pentosuria and have shown that aminopyrine, metyrapone and other xenobiotics cause an almost instantaneous increase in the conversion of UDP-glucuronic acid to glucuronic acid. It is usually stated that glucuronic acid formation from UDP-glucuronic acid is the result of two successive reactions comprising the hydrolysis of UDP-glucuronic acid to glucuronic acid 1-phosphate and UMP by nucleotide pyrophosphatase (E-NPP3, EC 3.6.1.9), followed by dephosphorylation of glucuronic acid 1-phosphate. Glucuronidation is responsible for conjugating potentially toxic lipophilic compounds with glucuronic acid, thereby producing molecules with greater aqueous solubility that is excreted more readily into urine and bile. The rate at which any compound may be glucuronidated depends on the concentration and activity of the UDP-glucuronosyltransferases as well as the concentration of the cofactor UDP-glucuronic acid. UDP-glucuronic acid is formed after oxidation of UDP-glucose by UDP-glucose dehydrogenase (UGDH, EC 1.1.1.22) with NAD as the electron acceptor. UDP-glucuronic acid may then be either used as the glucuronic acid donor for xenobiotic conjugation reactions by UDPglucuronosyltransferases (GlcAT-P, EC 2.4.1.17), or degraded to D-glucuronic acid 1-phosphate after the phosphodiester bond is cleaved by E-NPP3. E-NPP3 is the same enzyme that further reduces D-Glucuronic acid 1-phosphate to free D-glucuronic acid. Decreases in UDP-glucuronic acid concentration may be due to reduced availability of UDP-glucose or decreased UGDH activity or to increased activities of GlcAT-P or E-NPP3. Exposure to volatile anesthetics reduces hepatic UDP-glucuronic acid concentrations, and alters the rate of conjugation of compounds such as acetaminophen, bilirubin, diethylstilbestrol, iopanoic acid and valproic acid in a non-sex-dependent fashion in experimental mice. The depletion of UDP-glucuronic acid by anesthetics is caused by altered activity of microsomal E-NPP3. (PMID: 2167093, 16689937, 1276). 1-O-Phosphono-D-glucopyranuronic acid; 1-O-Phosphono-delta-glucopyranuronic acid; 1-Phospho-a-D-glucuronate; 1-Phospho-alpha-delta-glucuronate; a-D-Glucopyranuronic acid 1-phosphate; a-D-Glucuronic acid 1-phosphate; alpha-D-Glucuronate 1-phosphate; alpha-D-Glucuronic acid 1-phosphate; alpha-delta-Glucopyranuronic acid 1-phosphate; alpha-delta-Glucuronate 1-phosphate; alpha-delta-Glucuronic acid 1-phosphate; D-Glucuronate 1-phosphate; D-Glucuronate-1-P; D-Glucuronate-1-phosphate; D-Glucuronic acid 1-phosphate; delta-Glucuronate 1-phosphate; delta-Glucuronate-1-P; delta-Glucuronate-1-phosphate; delta-Glucuronic acid 1-phosphate; Glucuronate-1-P; Glucuronate-1-phosphate; Glucuronic acid 1-phosphate None None None 4.948 3.047 4.126 2.297 4.846 4.6375 4.4775 3.0975 2.848 5.8985 3.703 3.114 3.939 3.852 4.5295 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 4.705 3.9 6.122 2.9235 2.759 1.111 7.4865 2.889 4.487 3.913 4.471 2.452 293.0748019_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 1.028 1.312 2.103 1.9215 0.2615 0.614 1.4075 0.886 3.723 1.6 1.032 0.931 293.1027495_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 4.345 4.271 4.564 4.073 4.392 4.011 3.185 2.893 4.284 1.662 5.283 0.309 0.3635 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 3.436 4.344 3.2205 5.855 3.0785 3.986 5.3275 2.9235 3.3855 3.9475 4.414 4.8375 3.0395 293.1763440_MZ C18H30O3 Un 1.0 None None None None Putative assignment. 13-OxoODE or 9-OxoODE or A-12(13)-EpODE or 13-HOTE or 15(16)-EpODE or 9(10)-EpODE or 9-HOTE or 17-Hydroxylinolenic acid 17-Hydroxylinolenate None None None 7.555 7.5145 7.559 6.8975 7.1135 6.2995 7.685 6.7185 7.058 6.3875 8.453 6.5065 6.62 6.915 8.4525 6.9225 7.054 293.1847248_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 6.054 9.4915 7.389 8.4205 9.1565 5.069 6.815 7.245 4.7865 7.218 8.7315 6.4275 8.205 7.099 9.5625 9.132 7.0255 293.2061294_MZ C18H30O3 Un 1.0 None None None None 13-OxoODE or 9-OxoODE or A-12(13)-EpODE or 13-HOTE or 15(16)-EpODE or 9(10)-EpODE or 9-HOTE or 17-Hydroxylinolenic acid 17-Hydroxylinolenate None None None 8.195 8.267 8.5185 8.141 8.6975 8.2695 8.286 7.7685 7.378 8.5235 8.895 7.554 8.6175 8.486 8.9325 8.5865 8.6575 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 10.366 9.4325 9.775 9.71 10.3325 10.109 9.6725 9.758 9.3315 10.249 10.6685 9.4 9.96 9.766 10.5045 10.0965 9.926 293.2124938_MZ C18H30O3 Un 1.0 None None None None 13-OxoODE or 9-OxoODE or A-12(13)-EpODE or 13-HOTE or 15(16)-EpODE or 9(10)-EpODE or 9-HOTE or 17-Hydroxylinolenic acid 17-Hydroxylinolenate None None None 2.757 0.984 3.43 2.387 2.612 5.554 5.421 293.9842154_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 3.278 3.155 5.072 4.456 3.408 1.498 6.175 294.0301315_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 6.018 5.8655 5.456 5.33 5.207 4.5005 5.562 4.9695 5.551 4.8345 6.879 4.848 4.667 5.099 6.4895 5.3725 5.2825 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 5.222 5.4455 4.96 4.427 4.6415 5.0745 4.3395 4.682 4.8705 5.0345 5.8045 6.4125 3.484 5.551 3.883 4.2455 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 8.2655 8.5355 7.8435 8.16 7.9355 7.342 6.909 7.5145 8.42 7.715 7.694 7.4345 7.1445 7.338 8.196 7.8175 7.197 294.1034848_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 4.876 7.68 3.65 2.979 6.553 4.571 4.641 4.221 4.5575 3.979 2.279 294.1453305_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 3.72 2.876 3.858 2.88 3.409 294.1502697_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 7.705 3.309 5.848 7.3065 6.7235 0.372 6.015 5.7155 3.29 4.1755 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 0.897 0.098 1.784 4.1075 4.843 2.077 7.9165 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 2.672 1.967 1.085 7.9095 3.443 295.0989646_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 7.891 9.092 5.672 7.86 8.499 4.9795 8.208 6.409 4.476 6.2395 10.168 3.469 7.662 6.606 8.9945 6.1975 7.405 295.1053603_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 3.941 1.39 1.7035 7.2185 8.471 3.896 3.7085 4.812 2.839 4.658 5.3555 3.5375 2.99 4.2005 4.682 295.1223500_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 3.7915 3.695 3.4625 2.7455 5.006 4.406 5.356 3.6805 4.605 4.6245 3.968 3.8515 3.801 5.6415 5.853 4.686 5.4725 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 5.33 4.96 7.615 4.612 7.306 3.8845 7.634 6.3825 3.852 5.7905 5.877 5.19 5.6615 4.355 1.956 295.1308424_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 8.966 6.6475 9.365 9.7855 6.48 6.728 9.2345 6.4735 8.1995 7.5305 8.861 8.201 8.2065 9.397 7.931 9.8015 7.9485 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 5.8705 6.4235 4.767 5.01 5.19 7.5475 3.8575 6.3215 5.009 5.546 5.8115 5.223 5.075 5.8985 5.1965 5.148 4.409 295.1517823_MZ C18H32O3 Un 1.0 None None None None Putative assignment. 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid None None None 6.348 7.0 7.276 5.0695 7.122 6.8745 6.21 6.2895 5.202 6.797 7.3125 6.079 6.722 6.5335 7.0045 6.6555 6.6765 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 7.829 4.104 3.58 4.329 2.083 3.602 3.948 3.908 1.353 2.1 4.219 295.2034591_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 3.6055 4.708 0.133 4.1595 0.227 6.5405 3.8355 5.372 2.711 3.817 3.8145 4.7305 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 5.075 2.959 5.339 5.309 3.9605 4.5115 4.2455 4.111 4.0335 4.066 5.378 3.9395 4.3515 3.9495 5.293 4.967 4.052 295.2231790_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 4.051 5.961 4.629 4.261 1.837 4.1625 1.814 2.898 3.1025 1.8975 2.4495 1.2125 2.809 295.2283996_MZ C18H32O3 Un 1.0 None None None None 13S-hydroxyoctadecadienoic acid or Alpha-dimorphecolic or 9,10-Epoxyoctadecenoic acid or 12,13-EpOME or 9-HODE (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoate; (10E; 12Z)-(9S)-9-Hydroxyoctadeca-10; 12-dienoic acid; (9S)-Hydroxyoctadecadienoate; (9S)-Hydroxyoctadecadienoic acid; (9S)-Hydroxyoctadecadinoiec acid; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoate; (9S; 10E; 12Z)-9-hydroxyoctadeca-10; 12-dienoic acid; 9(S)-HODE; 9S-Hydroxy-10E; 12Z-octadecadienoate; 9S-Hydroxy-10E; 12Z-octadecadienoic acid; alpha-Dimorphecolic; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoate; [S-(E; Z)]-9-hydroxy-10; 12-Octadecadienoic acid None None None 6.225 4.297 4.2555 4.2935 4.026 3.2755 2.448 3.093 5.399 7.395 4.991 3.0725 3.1295 3.4205 6.326 2.956 7.345 296.1023505_MZ C11H15N5O3S Un 1.0 None None None None 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 5.509 6.2205 6.483 5.466 5.638 7.5435 6.741 2.658 6.5105 5.1405 5.3055 6.4875 4.873 4.517 296.6166374_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 9.291 4.111 9.268 0.977 2.228 3.546 4.211 4.269 5.919 7.514 0.375 2.8605 10.742 297.0476012_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 3.491 2.078 1.447 3.8445 2.4625 4.155 0.555 4.14 0.633 4.427 0.324 297.1062837_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 2.542 4.016 2.7135 3.7335 4.0 3.3105 2.5305 4.252 4.3365 4.0695 4.195 3.1465 0.614 3.0205 2.0765 2.109 297.1096807_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 3.191 1.821 3.55 1.337 5.031 3.4865 0.434 4.953 2.4975 0.538 4.879 2.442 297.1137836_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 3.464 4.716 1.636 3.319 1.698 6.6055 2.7595 1.677 5.924 297.1146351_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 6.4755 7.65 5.1485 4.194 5.0395 5.9925 7.0355 5.77 5.2255 6.008 7.478 5.611 6.4065 5.0685 7.279 5.426 6.9155 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 4.174 5.477 6.914 5.787 7.5875 5.4615 4.371 4.442 5.4895 5.063 5.61 3.519 4.0115 4.206 4.528 297.1434814_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 3.941 4.4755 4.7295 4.442 5.644 4.6065 6.903 4.7655 4.3545 5.567 4.544 4.9215 4.516 4.692 5.142 5.0275 5.6065 297.1438115_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 6.478 4.2825 2.882 0.235 3.602 3.7695 0.97 5.1995 1.4045 2.77 2.159 3.035 297.1528283_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 8.075 8.4115 8.4575 7.3285 8.2195 7.323 8.8125 7.8335 8.029 7.755 9.4745 7.4345 7.5555 7.0665 9.7465 8.1395 8.307 297.1664835_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 8.711 8.4735 9.278 8.3425 8.751 9.563 8.7205 7.74 7.894 8.906 9.3095 8.6035 8.7445 8.24 9.1915 8.662 8.682 297.1665023_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 5.3965 5.222 7.3845 4.9545 6.7205 6.599 6.116 5.4395 5.456 6.2475 6.295 5.115 6.6085 5.466 6.4165 6.768 6.0325 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 7.2355 6.996 8.3605 7.4905 6.563 6.78 6.462 6.8195 6.343 7.285 6.929 5.0545 7.089 7.42 7.5615 7.824 6.98 297.2177246_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 1.926 2.8175 9.15 0.136 2.189 3.4795 5.033 4.058 0.83 2.9775 3.254 0.051 1.726 4.953 4.4025 5.5105 3.139 297.2180716_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 5.3735 4.1895 9.59 5.8435 4.97 3.9655 7.209 5.221 5.135 6.5415 6.74 4.0785 6.079 5.736 6.8785 7.734 5.851 297.2188243_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 7.8755 0.104 0.036 2.0555 0.115 0.767 2.4125 0.526 1.544 1.791 0.9315 297.2418785_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 4.866 5.308 3.713 3.039 4.831 4.4905 4.011 2.8355 3.9605 3.988 7.352 4.1995 3.977 4.8755 6.824 4.2295 4.5285 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 7.506 5.857 3.5685 5.0315 4.59 5.367 5.989 5.276 5.867 4.685 11.1465 4.465 6.7585 5.9825 11.5155 3.2325 4.5705 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 5.0795 5.7985 4.695 5.3705 4.653 4.461 3.425 4.23 6.032 4.31 4.892 4.936 4.214 4.713 5.0535 4.7255 4.2965 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 5.239 5.6975 4.269 5.2265 4.535 4.44 3.4585 4.1625 5.684 4.2585 4.7105 4.8115 4.182 4.968 5.1735 4.774 4.1345 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 5.308 4.978 4.5385 5.144 4.3945 4.378 3.835 4.4875 5.571 4.33 5.0235 4.785 4.2 4.5085 5.053 4.503 4.1995 297.6164584_MZ C11H15N5O3S_circa Un 1.0 None None None None Provisional assignment. 5'-Methylthioadenosine (MTA) is a naturally occurring sulfur-containing nucleoside present in all mammalian tissues. It is produced from S-adenosylmethionine mainly through the polyamine biosynthetic pathway, where it behaves as a powerful inhibitory product. MTA is metabolized solely by MTA-phosphorylase, to yield 5-methylthioribose-1-phosphate and adenine, a crucial step in the methionine and purine salvage pathways, respectively. Evidence suggests that MTA can affect cellular processes in many ways. For instance, MTA has been shown to influence regulation of gene expression, proliferation, differentiation and apoptosis (PMID 15313459). 5-Methylthioadenosine can be found in human urine. Elevated excretion appears in children with severe combined immunodeficiency syndrome (PMID 3987052). 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-5-S-methyl-5-thio-beta-delta-Ribofuranose; 5'-(Methylthio)-5'-deoxyadenosine; 5'-(Methylthio)adenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 5'-S-Methyl-5'-thio-Adenosine; 5'-S-Methyl-5'-thioadenosine; 5-Methylthioadenosine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; S-Methyl-5-thioadenosine; Thiomethyladenosine None None None 3.239 5.563 4.6825 5.4245 4.787 4.42 3.701 4.379 5.4545 4.2365 5.017 5.0895 4.1135 4.345 5.0345 4.7765 4.1 298.1179742_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 7.6735 8.3315 5.662 6.797 8.2835 7.5975 6.1945 7.5145 7.0955 7.091 8.514 6.704 7.3715 7.1475 6.573 6.732 7.7255 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 3.647 3.0715 2.729 4.282 0.739 3.896 3.39 299.1157911_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 9.649 9.899 8.836 9.745 9.1885 9.073 8.5615 8.605 9.469 8.9185 9.306 9.1905 8.8805 9.135 9.6285 9.199 9.158 299.1252152_MZ C8H15NO9S_circa Un 1.0 None None None None Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 5.7075 4.836 5.0505 4.144 5.619 4.819 6.673 5.6445 4.446 5.876 4.699 3.041 6.0905 5.51 3.7585 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 6.162 7.55 6.741 7.74 7.1265 6.705 7.674 5.346 6.3865 7.277 8.2125 5.665 6.806 5.4965 8.286 6.8595 6.4115 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 4.389 4.704 6.0265 5.257 5.208 5.3825 5.5255 5.1695 4.29 5.7785 6.1895 4.7675 5.791 5.0135 5.873 5.6055 4.991 299.1815211_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 4.1765 5.261 6.055 5.893 6.079 5.6625 6.139 5.864 4.6395 6.267 6.0005 4.611 6.318 4.604 5.907 6.5265 7.0625 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 9.112 8.0815 11.0475 6.8225 8.002 9.7485 9.0015 9.3685 6.717 9.098 7.902 7.8185 7.0895 7.2705 8.3615 9.461 8.4425 299.2591962_MZ C8H15NO9S_circa Un 1.0 None None None None Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 4.908 6.5905 5.311 2.491 4.6915 2.6335 4.063 4.7705 4.272 4.5235 7.042 6.661 2.343 3.901 5.958 4.42 5.249 299.2593656_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 7.099 8.927 5.8335 6.6375 7.993 8.4305 8.1555 7.615 7.5 9.0685 12.9515 6.9035 8.4235 9.1165 12.3575 6.124 6.8395 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 6.558 5.304 7.632 3.279 7.839 7.1305 9.436 7.736 6.847 5.5735 6.398 7.3775 4.036 5.1535 7.659 5.085 4.8985 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 6.638 4.688 6.322 8.38 9.513 4.189 1.145 3.648 4.287 3.062 6.6735 3.035 300.1841924_MZ C8H15NO9S_circa Un 1.0 None None None None Provisional assignment. N-Acetylgalactosamine 4-sulphate or N-Acetylglucosamine 6-sulfate or N-Acetylgalactosamine 6-sulfate 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulfate); 2-(Acetylamino)-2-deoxy-D-Galactose 4-(hydrogen sulphate); GalNAc4S; N-Acetyl-D-galactosamine 4-sulfate; N-Acetyl-D-galactosamine 4-sulphate; N-Acetylgalactosamine 4-sulfate; N-Acetylgalactosamine 4-sulphate; N-Acetylgalactosamine-4-sulfate; N-Acetylgalactosamine-4-sulphate None None None 8.6885 7.193 8.9995 5.838 9.252 10.275 8.0275 8.77 6.5995 8.853 9.3075 7.345 8.0545 8.6545 8.037 8.331 8.815 300.1868223_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 0.646 1.631 1.7555 1.415 1.976 1.457 0.189 301.0720764_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 3.275 4.422 3.721 5.391 301.0782692_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 3.2125 3.586 3.592 3.7745 4.478 4.1195 3.413 3.711 2.138 4.1125 4.021 2.839 3.2005 3.282 5.0665 4.531 2.8795 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 0.218 5.775 4.0345 3.7605 3.845 3.7935 2.854 4.482 3.8555 3.263 3.8 4.617 4.332 2.133 2.8975 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 2.865 3.625 4.851 4.204 3.349 1.718 3.9085 4.28 4.5995 4.214 4.359 3.5865 3.1545 4.2755 3.672 2.1345 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 6.069 5.898 6.521 5.554 5.594 5.233 4.846 5.3395 5.037 6.0005 5.45 4.1595 5.544 5.607 5.9905 6.1995 5.6935 301.2023537_MZ C20H30O2 Un 1.0 None None None None Eicosapentaenoic acid or Retinyl ester All-trans-Retinyl ester None None None 2.9745 2.395 2.561 4.026 5.2385 3.701 4.251 5.747 1.994 4.494 3.601 3.6355 2.4875 301.2024211_MZ C20H30O2 Un 1.0 None None None None Eicosapentaenoic acid or Retinyl ester All-trans-Retinyl ester None None None 3.791 3.758 2.852 3.422 1.909 301.2120829_MZ C20H30O2 Un 1.0 None None None None Eicosapentaenoic acid or Retinyl ester All-trans-Retinyl ester None None None 4.425 4.994 2.97 3.152 2.82 3.457 3.558 1.686 0.674 2.037 2.202 4.171 2.992 3.907 302.1713903_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 6.115 7.2025 5.463 0.861 2.4355 6.8825 5.5025 6.502 4.753 4.5815 5.8735 5.6615 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 9.223 5.061 3.165 4.133 4.494 6.3555 6.951 3.581 5.289 5.301 4.1005 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 3.881 2.309 0.77 2.516 5.571 3.909 302.2063271_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 6.19 1.509 1.888 2.673 2.377 6.77 2.428 4.149 2.7255 4.444 302.2314279_MZ C11H16N2O8_circa Un 1.0 None None None None Provisional assignment. N-Acetylaspartylglutamate (NAAG) is a neuropeptide found in millimolar concentrations in brain that is localized to subpopulations of glutamatergic, cholinergic, GABAergic, and noradrenergic neuronal systems. NAAG is released upon depolarization by a Ca(2+)-dependent process and is an agonist at mGluR3 receptors and an antagonist at NMDA receptors. NAAG is catabolized to N-acetylaspartate and glutamate primarily by glutamate carboxypeptidase II, which is expressed on the extracellular surface of astrocytes. The levels of NAAG and the activity of carboxypeptidase II are altered in a regionally specific fashion in several neuropsychiatric disorders. (PMID 9361299). N-Acetylaspartylglutamic acid (NAAG) is a purported precursor of N-Acetylaspartic acid (NAA) and is present at about one-tenth of the concentration of NAA in the brain. NAAG has been reported to activate N-methyl- D-aspartic acid (NMDA) receptors in neurons. Previous immunohistochemical studies in the vertebrate central nervous system (CNS) have suggested that NAAG is exclusively localized to neurons. Recent evidence, however, indicates that NAAG might also be localized to nonneuronal cells within the CNS. Only traces of NAA and NAAG are detectable in other tissues. Some compounds can change levels of NAA and NAAG in the brain. For example, methylphenidante increases the levels of NAA and NAAG in the cerebral cortex; amphetamine also increases NAA concentration in a mature brain by 26%, raising the possibility that other neurochemical systems might be involved in the clinical effects of stimulants. (PMID: 10603234). a-Spaglumic acid; Acetyl-a-L-aspartylglutamic acid; Acetyl-alpha-L-aspartylglutamic acid; alpha-Spaglumic acid; Isospaglumic acid; N-(N-Acetylaspartyl)glutamic acid; N-Acetyl-a-aspartylglutamic acid; N-Acetyl-a-L-aspartyl-L-glutamic acid; N-Acetyl-alpha-aspartylglutamic acid; N-Acetyl-alpha-L-aspartyl-L-glutamic acid; N-Acetyl-L-aspartyl-L-glutamic acid; NAAG None None None 3.866 4.36 4.5395 4.924 0.685 5.379 2.9805 2.9155 5.488 4.779 3.265 2.541 4.7295 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 3.077 4.104 0.51 2.418 1.743 3.453 0.193 303.1130696_MZ C11H16N2O8 Un 1.0 None None None None N-Acetylaspartylglutamate (NAAG) is a neuropeptide found in millimolar concentrations in brain that is localized to subpopulations of glutamatergic, cholinergic, GABAergic, and noradrenergic neuronal systems. NAAG is released upon depolarization by a Ca(2+)-dependent process and is an agonist at mGluR3 receptors and an antagonist at NMDA receptors. NAAG is catabolized to N-acetylaspartate and glutamate primarily by glutamate carboxypeptidase II, which is expressed on the extracellular surface of astrocytes. The levels of NAAG and the activity of carboxypeptidase II are altered in a regionally specific fashion in several neuropsychiatric disorders. (PMID 9361299). N-Acetylaspartylglutamic acid (NAAG) is a purported precursor of N-Acetylaspartic acid (NAA) and is present at about one-tenth of the concentration of NAA in the brain. NAAG has been reported to activate N-methyl- D-aspartic acid (NMDA) receptors in neurons. Previous immunohistochemical studies in the vertebrate central nervous system (CNS) have suggested that NAAG is exclusively localized to neurons. Recent evidence, however, indicates that NAAG might also be localized to nonneuronal cells within the CNS. Only traces of NAA and NAAG are detectable in other tissues. Some compounds can change levels of NAA and NAAG in the brain. For example, methylphenidante increases the levels of NAA and NAAG in the cerebral cortex; amphetamine also increases NAA concentration in a mature brain by 26%, raising the possibility that other neurochemical systems might be involved in the clinical effects of stimulants. (PMID: 10603234). a-Spaglumic acid; Acetyl-a-L-aspartylglutamic acid; Acetyl-alpha-L-aspartylglutamic acid; alpha-Spaglumic acid; Isospaglumic acid; N-(N-Acetylaspartyl)glutamic acid; N-Acetyl-a-aspartylglutamic acid; N-Acetyl-a-L-aspartyl-L-glutamic acid; N-Acetyl-alpha-aspartylglutamic acid; N-Acetyl-alpha-L-aspartyl-L-glutamic acid; N-Acetyl-L-aspartyl-L-glutamic acid; NAAG None None None 6.62 4.372 6.454 7.909 5.4625 4.6965 7.776 6.2435 5.387 5.727 7.537 5.182 3.837 5.605 4.557 5.7205 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 8.98 5.8215 9.1965 8.273 7.2055 10.2675 10.405 7.054 6.723 5.9195 9.156 7.9445 7.843 7.1585 9.0375 8.7545 9.522 303.1711381_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 12.549 13.964 12.375 12.955 13.35 12.848 11.835 12.811 12.924 12.099 13.3335 12.714 13.006 12.087 13.3165 12.9785 12.6455 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 10.349 10.731 9.6385 9.534 10.5335 10.712 9.302 10.3135 10.6625 10.027 10.4365 10.282 10.0225 10.3005 9.9095 9.79 10.222 303.2328825_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 10.3135 10.902 8.697 9.3345 8.394 8.0995 9.874 8.92 8.9665 9.492 12.2095 6.643 7.6715 6.4555 10.568 8.2235 8.0595 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 3.938 3.6435 2.89 6.098 2.069 4.007 6.326 304.1515001_MZ C15H10O6_circa Un 1.0 None None None None Provisional assignment. Luteolin or Kaempferol 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-benzopyrone-4-one; 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-chromen-4-one; 5; 7; 3'; 4'-Tetrahydroxyflavone; Digitoflavone; Flacitran; Luteolin; Luteolol None None None 6.7755 4.528 4.584 4.1795 4.8115 5.5825 3.456 5.438 4.7025 304.1519040_MZ C15H10O6_circa Un 1.0 None None None None Provisional assignment. Luteolin or Kaempferol 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-benzopyrone-4-one; 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-chromen-4-one; 5; 7; 3'; 4'-Tetrahydroxyflavone; Digitoflavone; Flacitran; Luteolin; Luteolol None None None 6.998 5.2795 1.768 2.567 3.63 5.582 6.1875 2.039 4.116 4.9995 304.1756035_MZ C15H10O6_circa Un 1.0 None None None None Provisional assignment. Luteolin or Kaempferol 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-benzopyrone-4-one; 2-(3; 4-Dihydroxyphenyl)-5; 7-dihydroxy-4H-chromen-4-one; 5; 7; 3'; 4'-Tetrahydroxyflavone; Digitoflavone; Flacitran; Luteolin; Luteolol None None None 3.336 3.155 0.567 3.846 4.519 4.4 4.339 4.236 3.6815 2.658 4.79 4.138 305.0930468_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 0.074 0.14 1.307 3.2525 3.682 1.863 305.1051350_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 3.085 5.0655 5.656 3.3685 7.6065 4.787 1.643 5.46 4.905 4.8955 2.832 5.873 4.874 4.3595 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 4.181 3.745 6.2305 3.863 3.707 7.0555 8.3115 6.955 2.161 3.859 5.8635 8.972 5.9895 8.441 3.191 305.1487439_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 7.9495 7.4445 7.9715 8.16 8.7085 8.1675 7.554 7.978 6.5705 7.627 9.0625 6.0805 8.003 7.6635 8.043 7.882 8.422 305.1512601_MZ C19H30O3 Un 1.0 None None None None Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol 5-Androstene-3b; 16b; 17a-triol None None None 4.596 5.0155 3.184 3.035 4.3665 5.3255 4.466 4.7025 4.425 3.779 5.635 4.5465 4.4425 5.711 4.887 3.8635 6.529 305.1541458_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 2.426 3.515 3.705 1.275 5.515 4.535 3.308 3.8625 4.029 3.0715 5.282 3.098 3.8375 4.036 3.284 4.158 5.5425 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 7.0105 7.4995 6.9765 6.794 7.108 6.765 6.355 6.182 7.652 6.5905 7.468 6.932 6.715 6.3685 7.223 6.9145 6.6565 305.1626056_MZ C19H30O3 Un 1.0 None None None None Putative assignment. 5-Androstene-3b,16b,17a-triol or 5-Androstene-3b,16a,17a-triol or 5-Androstenetriol or 11-Hydroxyandrosterone or 16-alpha-Hydroxyandrosterone or 5-Androstene-3alpha-16b,17b-triol 5-Androstene-3b; 16b; 17a-triol None None None 5.273 6.7645 5.623 5.061 7.349 6.048 6.4275 6.3525 5.529 6.361 7.336 4.067 6.7225 7.066 6.601 6.017 6.462 305.1690715_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 2.671 1.203 9.073 5.939 6.626 8.402 0.756 3.6 7.2385 6.936 0.79 2.479 6.9625 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 6.065 5.207 6.091 7.8315 6.7345 8.0415 5.908 5.08 5.0475 6.736 7.247 6.3555 3.66 6.8945 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 4.6265 4.291 3.8175 4.6655 4.099 1.4765 3.545 2.211 3.5145 4.1885 2.7525 5.519 2.594 3.934 4.223 305.1759332_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 10.002 10.1425 9.6845 9.308 9.8755 9.05 10.1675 9.4465 9.798 8.9235 11.145 9.4335 9.1065 9.3465 11.103 9.536 9.865 305.1764900_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 8.5235 8.199 8.136 8.4235 8.6875 7.5325 7.1035 7.43 7.5835 8.8075 7.995 7.463 8.4305 8.421 8.6165 8.2955 8.0125 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 2.6985 5.261 2.299 0.227 2.918 2.4055 2.369 3.138 305.2469147_MZ C20H34O2 Un 1.0 None None None None 8,11,14-Eicosatrienoic acid or 5,8,11-Eicosatrienoic acid (8Z; 11Z; 14Z)-Icosatrienoate; (8Z; 11Z; 14Z)-Icosatrienoic acid; (Z; Z; Z)-8; 11; 14-Eicosatrienoate; (Z; Z; Z)-8; 11; 14-Eicosatrienoic acid; (Z; Z; Z)-8; 11; 14-Icosatrienoate; (Z; Z; Z)-8; 11; 14-Icosatrienoic acid; (Z; Z; Z)-icosatri-8; 11; 14-enoate; (Z; Z; Z)-icosatri-8; 11; 14-enoic acid; 8; 11; 14-All-cis-Eicosatrienoate; 8; 11; 14-All-cis-Eicosatrienoic acid; 8; 11; 14-Eicosatrienoate; 8; 11; 14-Eicosatrienoic acid; 8; 11; 14-Icosatrienoate; 8; 11; 14-Icosatrienoic acid; 8Z; 11Z; 14Z-Eicosatrienoate; 8Z; 11Z; 14Z-Eicosatrienoic acid; All-cis-8; 11; 14-Eicosatrienoate; All-cis-8; 11; 14-Eicosatrienoic acid; Bishomo-gamma-linolenate; Bishomo-gamma-linolenic acid; cis; cis; cis-8; 11; 14-Eicosatrienoate; cis; cis; cis-8; 11; 14-Eicosatrienoic acid; cis-8; 11; 14-Eicosatrienoate; cis-8; 11; 14-Eicosatrienoic acid; cis-8; cis-11; cis-14-Eicosatrienoate; cis-8; cis-11; cis-14-Eicosatrienoic acid; DGLA; Dihomo-gamma-linolenate; Dihomo-gamma-linolenic acid; Eicosatrienoate; Eicosatrienoic acid; gamma-Homolinolenate; gamma-Homolinolenic acid; Homo-gamma-linolenate; None None None 7.9045 7.9055 5.847 6.6355 5.225 5.4295 7.365 6.63 6.7415 10.015 9.6865 4.5295 5.4385 4.341 7.3725 5.6415 5.2745 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 5.3335 6.1345 5.9155 4.601 5.3925 5.549 5.629 4.14 5.7635 6.4405 5.9905 6.6245 4.284 6.2165 4.8805 4.71 306.1196650_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 5.111 2.616 3.323 2.07 0.918 307.0147538_MZ C6H14O10P2 Un 1.0 None None None None 5-Diphosphomevalonic acid or (R)-Mevalonic acid-5-pyrophosphate (S)-Mevalonic acid-5-pyrophosphate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oate; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid; 1; 1; 3; 7-Tetrahydroxy-7-methyl-2; 4-dioxa-1; 3-diphosphanonan-9-oic acid ion(1-)1; 3-dioxide; 5-Diphosphomevalonate; 5-Diphosphomevalonic acid; Mevalonate 5-diphosphate; Mevalonate pyrophosphate; Mevalonate-diphosphate None None None 3.421 5.431 4.904 3.912 3.1445 5.192 4.1095 3.944 3.397 307.0601927_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 2.0545 0.137 0.8765 2.6505 0.882 1.126 1.678 0.112 2.063 3.175 1.906 2.4505 0.757 0.275 1.09 307.0648713_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 0.772 0.657 0.913 0.4635 0.003 0.015 0.5605 6.931 0.3385 2.3625 0.573 3.33 0.0745 1.3295 1.0065 0.187 0.9705 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 1.988 1.775 2.191 3.283 3.182 3.8375 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 1.165 2.591 3.373 1.572 0.615 1.08 1.421 1.105 307.1237120_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 8.2165 7.7485 9.272 8.9815 7.8645 9.471 8.6335 8.136 8.2745 8.9555 5.908 8.4255 8.454 7.4675 8.3125 9.048 6.0655 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 2.148 3.332 2.971 3.961 4.8345 3.5895 3.229 3.837 4.802 4.395 3.469 3.406 3.3615 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 7.7165 8.666 7.7325 7.168 9.546 8.4625 8.5095 7.8135 8.018 8.398 8.59 8.3665 8.095 8.4525 9.5315 8.5775 8.8255 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 2.0605 2.8625 2.708 4.1915 2.6195 2.708 2.984 3.1335 5.52 3.47 5.2965 4.586 4.454 5.6805 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 2.324 2.522 0.221 4.982 2.839 3.1085 2.531 2.545 4.1845 2.14 4.709 3.258 3.267 4.949 307.1692670_MZ C20H36O2_circa Un 1.0 None None None None Provisional assignment. Eicosadienoic acid is an omega 6 fatty acid found in human milk (PMID: 15256803). Omega-6 fatty acids) are a family of unsaturated fatty acids which have in common a carbon-carbon double bond in the n−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 9.3575 9.78 8.091 7.897 9.5745 10.0525 8.149 9.28 9.5555 9.033 9.8215 9.415 9.007 9.6075 8.679 8.476 9.479 307.1856222_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 6.8325 5.6125 8.5985 5.8735 5.7575 6.8855 7.6525 6.371 6.082 7.9495 7.2315 4.616 7.787 7.3675 7.6595 7.1795 7.6695 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 6.737 9.4935 7.6195 8.3305 9.2355 7.661 7.42 8.691 7.5785 8.884 8.816 6.929 8.1195 9.2295 8.4725 8.6255 8.402 307.2644984_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 8.0065 7.03 4.9965 5.781 5.4805 5.551 6.913 5.6045 6.3445 7.438 8.2305 2.8255 4.749 3.6795 5.952 4.219 6.278 307.9868542_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 3.869 3.32 8.077 6.236 6.476 6.675 8.7515 5.2295 6.684 8.166 9.1015 7.344 5.392 5.137 308.0988324_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 3.911 6.206 6.375 5.097 0.987 5.2675 7.066 5.0655 6.1215 5.3945 6.035 5.956 3.317 4.4825 3.176 3.3985 4.5545 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 5.093 5.249 4.938 2.958 6.4455 3.848 4.762 5.087 4.177 4.15 3.531 4.17 4.189 1.5015 5.28 308.1963929_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 3.49 3.847 1.4345 1.882 3.051 2.661 2.091 1.633 308.6450461_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 7.593 8.5805 5.738 6.0055 8.5825 8.2165 5.6445 8.0985 6.6895 7.1225 8.7895 7.3175 7.4385 7.244 6.698 6.725 8.056 309.0730180_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 1.404 4.807 2.804 3.3965 1.576 3.599 2.915 3.806 4.453 4.1055 3.79 2.426 2.6535 3.812 4.423 2.245 3.4285 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 2.805 2.8865 2.877 4.349 5.0515 3.463 3.961 1.4685 2.451 4.852 2.428 1.481 5.6205 4.437 4.197 309.1015597_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 3.841 2.3005 4.393 3.957 5.852 5.411 4.742 1.538 3.296 5.283 2.912 3.267 6.1575 4.647 5.145 309.1060727_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 6.7815 6.923 7.021 4.127 6.854 4.6525 6.2155 6.1635 4.0855 6.3785 8.9865 3.7315 5.949 6.173 7.6785 5.7485 5.6045 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 5.442 1.565 6.364 3.125 3.49 4.351 0.74 3.68 309.1522590_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 9.5635 10.139 8.178 8.0655 9.9625 8.852 8.196 9.11 8.4005 8.956 10.166 8.5425 9.1045 9.5455 9.3225 8.6005 9.566 309.1639400_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 6.383 3.918 5.265 7.3475 3.1885 6.251 6.081 5.1815 5.5025 4.03 4.602 7.1455 5.28 2.094 309.1684659_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 4.965 4.223 2.585 6.728 7.14 7.3265 5.941 3.202 3.459 6.8405 5.4485 5.8865 5.8265 3.714 3.4855 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 2.128 1.927 4.25 4.9755 3.2755 2.484 4.931 1.905 2.347 2.8385 1.888 4.499 309.2154625_MZ C19H30O2 Un 1.0 None None None None Androsterone or Epiandrosterone or Etiocholanolone or Epietiocholanolone or Dihydrotestosterone or Androst-5-ene-3b,17b-diol or 4-Androstenediol or 5b-Dihydrotestosterone (3alpha; 5alpha)-3-hydroxy-Androstan-17-one; (3R; 5S; 8R; 9S; 10S; 13S; 14S)-3-hydroxy-10; 13-dimethyl-1; 2; 3; 4; 5; 6; 7; 8; 9; 11; 12; 14; 15; 16-tetradecahydrocyclopenta[a]phenanthren-17-one; 3-alpha-Hydroxy-17-androsta; 3-alpha-Hydroxy-5-alpha-androstan-17-one; 3-alpha-Hydroxy-5-alpha-androstane-17-one; 3-alpha-Hydroxy-5alpha-Androstan-17-one; 3-alpha-Hydroxyetioallocholan-17-one; 3-Epihydroxyetioallocholan-17-one; 3-Hydroxy-(3-alpha; 5-alpha)-Androstan-17-one; 3-Hydroxyandrostan-17-one; 3a-Hydroxyetioallocholan-17-one; 3alpha-Hydroxy-17-androsta; 3alpha-Hydroxy-5alpha-androstan-17-one; 3alpha-Hydroxyetioallocholan-17-one; 5-alpha-Androstan-3-alpha-ol-17-one; 5-alpha-Androstane-3alpha-ol-17-one; 5-alpha-Androsterone; 5a-Androstan-3a-ol-17-one; 5a-Androstane-3a-ol-17-one; 5a-Androsterone; 5alpha-Androstane-3alpha-ol-17-one; 5alpha-Androsterone; Androkinine; Androstanon-3-alpha-ol-17-one; Androsterone; Androtine; Atromide ICI; cis-Androsterone None None None 7.656 6.9615 6.535 5.932 6.9675 7.8555 7.344 7.6125 5.0385 6.9 6.751 6.7435 5.874 6.1075 7.2805 7.698 7.0075 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 7.9095 8.3645 4.9615 6.7615 4.3535 4.832 6.9 6.5455 7.2095 6.443 8.908 4.1235 4.5505 4.2205 7.259 3.995 6.271 310.1490682_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 3.47 4.287 3.916 6.12 1.68 4.9815 4.059 6.814 3.925 3.4595 3.244 311.0962295_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 7.657 5.334 6.264 6.0215 5.1135 5.884 4.325 3.052 4.146 9.3165 3.13 3.0055 4.909 7.0435 5.2385 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 2.221 4.129 4.1705 3.2855 3.296 1.896 1.027 2.353 3.7045 3.771 3.3895 311.1258775_MZ C18H32O4_circa Un 1.0 None None None None Provisional assignment. 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide None None None 8.148 4.819 8.862 8.6205 5.8825 6.573 8.901 7.3155 7.398 7.522 8.0775 8.2205 7.6285 8.572 7.371 8.8445 7.392 311.1551668_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 6.261 4.943 4.46 4.11 5.398 3.635 3.246 5.045 5.646 3.144 3.629 311.1576223_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 3.274 4.19 4.669 4.1215 3.8395 5.773 3.2815 7.5345 4.859 4.496 3.766 2.84 5.028 5.091 1.6915 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 3.087 2.313 5.057 4.669 2.557 4.2065 4.657 2.49 4.9505 4.483 3.444 4.012 2.958 311.1688274_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 7.5685 7.4805 8.777 6.0525 8.942 6.3935 9.6745 7.5775 7.2035 9.372 9.7295 6.039 7.8915 5.8965 9.94 8.5825 8.2195 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 7.9585 7.974 8.54 6.8075 8.946 7.4815 9.319 8.024 7.7545 8.4365 9.7845 7.4225 8.0025 6.989 9.85 8.364 8.51 311.1800187_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 4.024 4.755 5.296 4.637 5.115 4.5395 6.048 0.423 4.663 3.94 4.4565 3.978 4.8205 311.2171747_MZ C18H32O4 Un 1.0 None None None None 13-L-Hydroperoxylinoleic acid or 8(R)-Hydroperoxylinoleic acid or 9(S)-HPODE or 12,13-DiHODE or 15,16-DiHODE or 9,10-DiHODE (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoate; (13S; 9z; 11e)-13-hydroperoxy-9; 11-octadecadienoic acid; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoate; (9Z; 11e)-(13S)-13-hydroperoxyoctadeca-9; 11-dienoic acid; 13(S)-Hpode; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoate; 13(S)-Hydroperoxy-9Z; 11e-octadecadienoic acid; 13(S)-Hydroperoxylinoleic acid; 13-Hpod; 13-Hpode; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoate; 13-L-Hydroperoxy-9-cis; 11-trans-octadecadienoic acid; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoate; 13-L-Hydroperoxy-cis-9; trans-11-octadecadienoic acid; 13S-Hydroperoxy-9Z; 11e-octadecadienoate; 13S-Hydroperoxy-9Z; 11e-octadecadienoic acid; Hpode; Linoleic acid 13(S)-hydroperoxide None None None 6.0975 6.55 6.9305 7.3 7.779 6.9575 6.211 6.3365 5.613 7.6675 6.9925 4.848 6.284 7.486 6.976 7.992 7.7615 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 6.718 6.885 7.8485 7.2395 7.2755 6.962 7.0825 7.0195 6.7035 7.96 7.3165 6.6835 7.0335 7.3065 8.185 7.748 7.463 311.2201424_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 4.962 5.6415 5.722 6.2725 5.566 8.0845 8.196 7.3855 6.0435 6.8935 5.2775 5.556 6.0835 6.1 5.167 5.5245 7.202 311.2205355_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 2.679 1.081 2.021 2.3095 4.598 1.7805 3.246 1.694 1.365 3.479 1.013 4.706 311.2213650_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 2.541 5.5175 5.27 1.843 3.9915 3.2535 0.226 5.2605 5.383 5.239 5.0475 5.118 4.16 2.8355 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 3.3405 0.013 3.225 1.426 2.966 1.7205 1.289 4.716 3.789 4.0355 1.249 1.489 3.38 2.3795 0.465 5.061 312.0945709_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 4.5025 5.195 3.6465 3.24 4.161 7.681 5.434 4.723 2.209 4.721 4.611 2.519 312.1465829_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 5.38 5.535 7.2315 2.93 6.2155 5.9835 5.338 4.5265 6.096 5.8565 3.835 5.4375 4.2665 5.389 4.4945 5.845 312.1896966_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 2.86 0.874 0.716 2.592 0.9525 2.231 4.393 0.175 0.377 0.747 1.384 313.0175812_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 5.453 5.854 2.861 2.781 313.0932025_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 2.356 3.407 4.9915 1.913 1.402 2.982 313.0969779_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 1.288 2.093 0.655 1.994 0.001 2.563 3.656 313.1102641_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 5.233 8.106 6.6405 7.1005 8.086 6.7805 6.578 6.6375 6.511 5.8655 8.065 6.571 7.3455 5.284 7.936 7.3595 6.487 313.1121338_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 4.201 5.6635 5.677 3.414 6.913 3.974 6.605 3.611 4.977 4.554 7.3485 4.756 4.925 3.912 4.286 313.1191818_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 7.66 8.974 8.191 7.0 7.9795 7.1185 8.2295 6.441 6.83 7.3315 9.8885 5.5935 7.118 6.897 9.4725 7.865 7.2935 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 5.441 7.588 6.8825 6.9075 7.9065 6.7165 6.6315 6.7 6.2855 6.911 7.3625 5.8325 7.492 5.5695 8.222 7.5285 6.2885 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 3.212 3.383 4.369 1.961 3.9925 2.717 3.838 4.561 3.187 3.2245 2.3 2.983 1.214 313.1579466_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 2.554 4.772 4.382 4.561 1.463 3.928 4.009 4.448 3.386 313.1660472_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 3.651 5.19 2.813 1.495 2.4625 2.5905 2.089 2.6855 5.5095 5.0305 3.309 2.636 2.23 6.046 5.8645 1.491 4.6195 313.2110804_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 3.8045 4.805 2.995 3.093 5.331 4.7595 5.051 3.39 2.95 4.621 4.48 313.2118774_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 3.3845 7.5205 6.214 4.311 3.6825 4.644 7.4995 4.2195 3.4605 5.721 3.8695 0.738 5.9245 5.5665 5.1615 7.1755 3.583 313.2124505_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 3.488 4.784 7.8025 0.184 1.1705 1.3365 5.5665 1.145 5.3425 3.974 0.562 2.8145 4.4115 4.692 5.498 3.634 313.2143956_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 9.381 9.2135 9.815 7.6035 9.0205 9.9045 9.3315 9.89 8.587 10.1975 9.279 8.2765 9.0215 9.7705 9.9545 9.7135 9.1 313.2150092_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 0.151 7.915 1.816 3.22 4.192 2.825 2.8075 0.777 2.836 2.03 3.716 0.035 313.2382404_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 2.879 2.613 2.891 3.134 4.06 2.322 3.711 4.2305 2.565 4.4115 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 1.58 1.598 1.951 1.627 0.938 1.521 2.132 3.429 313.2385204_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 2.128 2.974 2.673 3.154 7.583 3.2065 6.0085 3.2825 4.364 6.651 2.511 6.084 2.117 314.0549265_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 7.174 7.0895 5.9165 4.716 5.8765 6.374 5.91 3.3255 4.985 7.301 3.145 4.798 4.7305 6.1065 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 9.6665 6.085 10.3785 8.219 7.0375 9.555 10.017 7.9175 8.9865 8.9865 8.1325 11.4185 7.901 8.9025 8.348 8.5375 8.1155 314.1093432_MZ C8H15N2O9P_circa Un 1.0 None None None None Provisional assignment. 5'-Phosphoribosyl-N-formylglycineamide (also known as FGAR or N-Formyl-GAR) is a substrate for Phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as the conversion of glutamine to glutamate. 5'-Phosphoribosyl-N-formylglycineamide is described as a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. 5'-P-Ribosyl-N-formylglycineamide; 5'-Phosphoribosyl-formylglycinamide; 5'-Phosphoribosyl-N-formylglycinamide; 5'-Phosphoribosyl-N-formylglycineamide; 5-Phosphoribosyl-N-formalglycineamide; FGAR; N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide; N-Formyl-GAR None None None 9.4545 10.3075 7.7705 9.688 8.382 9.1265 10.531 9.657 5.672 6.476 8.6895 8.998 8.49 6.909 8.3995 8.317 6.4025 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 0.051 2.297 2.307 1.381 1.576 2.009 2.64 314.2033471_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 4.0 3.7335 6.692 5.508 2.929 1.899 5.582 4.374 3.309 3.95 3.695 4.7875 3.722 314.2060761_MZ C18H36O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 8.8635 6.997 4.96 4.293 8.2135 5.3215 5.019 3.728 4.9755 6.503 7.417 6.6675 4.406 1.401 6.232 4.7205 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 2.524 5.927 3.956 4.218 5.069 5.222 2.62 3.112 3.7595 2.051 4.287 3.4165 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 6.186 7.128 1.727 4.9835 5.781 5.8255 7.3645 4.873 4.453 2.6305 8.3905 5.7455 3.4705 8.1205 5.036 6.0165 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 2.926 3.729 3.7035 3.0405 4.1135 3.507 3.946 5.051 3.253 3.3635 3.4 315.1764609_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 8.4125 7.893 8.0295 5.7315 7.8705 5.1715 6.525 8.213 6.014 1.9455 8.781 5.908 7.109 2.412 6.84 5.847 315.1897884_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 3.7615 5.581 6.809 3.396 5.4515 5.122 5.3505 4.525 4.134 5.5355 4.8795 4.351 5.335 3.8175 4.716 5.5315 4.196 315.2277710_MZ C18H36O4 Un 1.0 None None None None Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 6.7295 5.3225 7.669 4.515 5.9405 8.0935 7.399 7.6515 4.6685 7.0505 6.26 3.3245 4.3255 5.6415 7.021 7.8705 7.085 315.2532882_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 0.773 3.459 1.357 2.418 1.063 10.1055 10.109 315.2541312_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 6.065 5.601 4.927 5.542 6.6375 4.9655 6.0935 5.201 5.548 5.29 7.2205 5.216 5.339 5.297 6.948 5.6995 5.846 315.2545507_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 3.054 1.857 4.8125 4.526 3.252 315.6373974_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 7.8415 8.899 5.3775 7.298 8.1795 9.0955 5.487 8.4275 8.5965 7.006 8.534 8.6765 7.442 7.21 6.5965 6.071 7.818 316.1002228_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 4.9805 6.0555 3.8805 4.437 5.7905 1.952 3.5515 4.103 4.8225 3.8815 5.494 4.1465 5.0735 2.5095 5.8535 4.8085 4.348 316.1033574_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 8.2835 7.3335 10.59 9.638 6.062 8.5035 11.1005 7.9605 9.282 8.67 7.7145 8.316 7.3235 9.391 4.647 10.5905 8.705 316.1200955_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 7.64 8.1285 8.485 8.0695 3.3995 4.1765 4.7555 6.397 4.1925 4.616 8.6595 5.2045 3.308 4.644 8.4715 6.3675 5.974 316.1212687_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 4.252 4.426 5.7085 2.695 2.721 5.5515 3.2005 2.4685 3.3745 4.78 3.214 3.688 2.939 2.363 2.848 316.1217548_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 7.042 7.851 8.1215 7.5695 2.549 3.527 5.7635 5.663 6.457 4.6505 9.2045 4.528 4.99 4.633 8.2845 5.851 6.6245 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 5.6305 5.6515 4.638 7.12 5.206 7.2565 6.693 0.249 6.2155 4.025 4.909 6.461 3.9835 8.988 5.973 5.2015 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 10.89 11.4565 9.3185 9.652 11.0805 10.3265 9.28 10.516 9.81 10.3085 11.2565 9.849 10.382 10.5435 9.9935 9.8755 10.84 316.1509770_MZ C18H36O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C18H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Pentadecanoyl-glycerol; 2-Pentadecanoyl-rac-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/15:0); MAG(15:0); MG(0:0/15:0); MG(15:0) None None None 8.232 6.4785 3.173 0.099 4.173 6.0375 7.4365 2.965 4.255 3.992 4.09 316.1523095_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 6.777 4.424 5.538 5.675 2.055 2.096 3.945 316.1835692_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 5.791 7.393 6.058 4.034 0.895 3.8595 2.493 6.309 6.859 3.976 6.0485 3.8135 3.418 5.5245 6.1105 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 8.8535 9.4775 6.5775 6.795 8.9785 7.295 6.504 8.316 6.934 7.863 9.2635 7.372 8.1095 8.192 7.4695 7.3945 8.5585 317.1215804_MZ C19H26O4 Un 1.0 None None None None Putative assignment. Ubiquinone-2 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-2 has just 2 isoprene units. Normally in humans it has 10. Ubiquinone-2 is an intermediate in the synthesis of Ubiquionone 10. Ubiquionone is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP. 2; 3-Dimethoxy-5-geranyl-6-methyl-1; 4-benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl- p-Benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl-2; 5-Cyclohexadiene-1; 4-dione; 2-[(2E)-3; 7-Dimethyl-2; 6-octadienyl]-5; 6-dimethoxy-3-methyl- p-Benzoqui; Coenzyme Q2; Q 2; Ubiqui 2; Ubiqui Q2 None None None 5.591 5.098 4.496 6.602 6.083 5.9645 3.825 3.333 3.813 8.671 5.414 6.817 6.195 3.2035 2.688 4.0645 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 4.603 4.075 3.847 3.287 317.1417896_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 6.077 4.7055 5.7955 5.614 5.3625 5.995 7.3845 5.6625 4.849 4.12 6.4715 4.484 5.64 3.021 7.341 5.894 4.673 317.1436476_MZ C19H26O4 Un 1.0 None None None None Ubiquinone-2 is a member of the chemical class known as Polyprenylbenzoquinones. These are compounds containing a polyisoprene chain attached to a quinone at the second ring position. Ubiquione-2 has just 2 isoprene units. Normally in humans it has 10. Ubiquinone-2 is an intermediate in the synthesis of Ubiquionone 10. Ubiquionone is involved in cellular respiration. It is fat-soluble and is therefore mobile in cellular membranes; it plays a unique role in the electron transport chain (ETC). In the inner bacterial membrane, electrons from NADH and succinate pass through the ETC to the oxygen, which is then reduced to water. The transfer of electrons through ETC results in the pumping of H+ across the membrane creating a proton gradient across the membrane, which is used by ATP synthase (located on the membrane) to generate ATP. 2; 3-Dimethoxy-5-geranyl-6-methyl-1; 4-benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl- p-Benzoqui; 2-(3; 7-Dimethyl-2; 6-octadienyl)-5; 6-dimethoxy-3-methyl-2; 5-Cyclohexadiene-1; 4-dione; 2-[(2E)-3; 7-Dimethyl-2; 6-octadienyl]-5; 6-dimethoxy-3-methyl- p-Benzoqui; Coenzyme Q2; Q 2; Ubiqui 2; Ubiqui Q2 None None None 8.738 8.393 7.9875 8.334 8.2605 8.2295 7.052 7.935 8.3445 9.026 7.785 8.2335 9.62 8.7475 8.25 8.467 8.032 317.1506305_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 7.26 7.472 5.3865 6.5085 7.4145 8.059 7.7725 7.5305 7.4085 6.4145 9.0525 7.3675 7.2585 6.8735 8.0035 6.891 8.089 317.1509551_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 7.681 8.2525 6.837 7.2845 8.42 8.01 8.2755 7.8255 7.4975 7.2285 9.7495 7.4715 8.12 8.295 8.8755 7.7705 9.009 317.1572285_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 3.8205 2.585 3.324 2.966 3.391 2.0305 3.445 2.689 1.753 317.1913864_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 3.149 1.69 0.839 1.074 1.587 317.1952563_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 2.47 0.054 2.004 0.007 0.219 1.055 0.023 0.14 317.2032128_MZ C20H30O3 Un 1.0 None None None None Leukotriene A4 or 5-HEPE or Oxymesterone or 12-HEPE or 14,15-EpETE or 15-HEPE or 15-KETE or 17,18-EpETE or 5-KETE or 12-KETE (+/-)-5-HEPE; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoate; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoic acid; 5-Hepe; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoate; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoic acid; 5-Hydroxyeicosapentaenoate; 5-Hydroxyeicosapentaenoic acid None None None 6.691 6.7875 6.688 5.0345 7.0595 5.3785 7.044 6.7225 6.536 6.918 7.272 4.0225 7.4845 6.3805 7.1135 7.7235 8.5485 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 5.708 6.3385 7.1555 9.6375 5.6815 6.923 6.974 6.692 6.0695 7.6385 6.5215 4.255 7.647 7.3965 7.1315 8.414 8.756 317.2072735_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 3.141 3.781 1.088 1.112 1.171 4.311 4.378 4.037 1.949 317.2074539_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 7.5725 4.619 2.492 3.161 1.896 2.5155 1.389 4.9095 3.216 1.2995 4.0125 5.4175 318.1670394_MZ C20H30O3_circa Un 1.0 None None None None Provisional assignment. Leukotriene A4 or 5-HEPE or Oxymesterone or 12-HEPE or 14,15-EpETE or 15-HEPE or 15-KETE or 17,18-EpETE or 5-KETE or 12-KETE (+/-)-5-HEPE; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoate; (+/-)-5-hydroxy-6E; 8Z; 11Z; 14Z; 17Z-eicosapentaenoic acid; 5-Hepe; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoate; 5-Hydroxy-6; 8; 11; 14; 17-eicosapentaenoic acid; 5-Hydroxyeicosapentaenoate; 5-Hydroxyeicosapentaenoic acid None None None 9.624 8.865 3.6445 3.209 2.476 2.493 6.2 6.7935 7.3915 6.5 5.097 6.164 7.089 318.6453519_MZ C20H32O3_circa Un 1.0 None None None None Provisional assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 5.117 6.289 5.783 6.1675 2.801 5.8235 4.83 5.1295 5.9575 5.3435 4.052 4.022 3.602 5.3415 319.0381002_MZ C20H32O3_circa Un 1.0 None None None None Provisional assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 4.215 1.819 4.9295 6.136 2.7855 3.382 4.02 5.66 5.258 3.5825 4.714 2.253 4.392 319.0662924_MZ C20H32O3_circa Un 1.0 None None None None Provisional assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 3.755 5.058 5.835 5.3905 4.561 5.609 4.182 5.7835 3.2625 3.103 4.89 4.936 5.666 5.808 5.9495 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 8.3945 5.038 8.959 7.4505 5.4755 9.315 8.3825 4.2375 5.791 6.2655 5.656 7.652 6.323 7.0125 6.9975 6.725 7.7265 319.1250326_MZ C20H32O3_circa Un 1.0 None None None None Provisional assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 2.5995 3.2365 3.05 2.4285 3.0835 3.5735 7.9315 2.6855 1.879 3.352 6.7075 2.016 2.291 4.389 5.068 2.587 4.6945 319.1303688_MZ C20H32O3 Un 1.0 None None None None Putative assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 5.7285 5.126 5.437 2.7255 1.4995 6.0815 3.1015 3.4425 6.251 6.2875 4.191 0.55 4.878 2.399 3.0705 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 4.8645 5.3815 5.85 4.71 6.183 4.369 5.4615 3.927 5.1885 6.419 5.3625 6.2765 5.6645 4.8485 5.941 4.1725 4.919 319.1458070_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 4.447 2.927 3.052 1.17 2.969 4.15 3.167 2.121 5.462 1.539 3.142 2.9275 3.205 319.1517127_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 4.709 5.6585 6.9095 5.665 4.9865 7.678 6.7645 3.7145 4.1905 5.5805 5.058 6.818 3.44 5.9335 3.479 4.9385 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 10.6405 11.1205 9.85 10.566 10.7495 11.2925 9.5895 10.5845 10.7845 10.472 11.1935 10.5915 10.8875 10.7635 10.6105 10.4425 11.2 319.1640105_MZ C20H32O3 Un 1.0 None None None None Putative assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 6.592 6.7205 5.4105 5.8345 7.324 4.775 7.33 6.045 4.888 6.8695 8.9165 4.928 7.0505 7.57 7.8585 6.2295 8.2615 319.1915014_MZ C20H32O3 Un 1.0 None None None None Putative assignment. 5,6-Epoxy-8,11,14-eicosatrienoic acid or 8,9-Epoxyeicosatrienoic acid or 14R,15S-EpETrE or Hydroxyeicosatetraenoic acid or 15(S)-HETE or 14,15-Epoxy-5,8,11-eicosatrienoic acid or 11,12-Epoxyeicosatrienoic acid or 8-HETE or 16(R)-HETE or 11(R)-HETE or 20-Hydroxyeicosatetraenoic acid or 12-HETE or 18-Hydroxyarachidonic acid or 9-HETE or 11,12-EpETrE or 5-HETE or 19(S)-HETE (+/-)5; 6-EpETrE; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyeicosa-8; 11; 14-trienoic acid; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoate; (8Z; 11Z; 14Z)-5; 6-Epoxyicosa-8; 11; 14-trienoic acid; 5; 6-Eet; 5; 6-EpETrE; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoate; 5; 6-Epoxy-8Z; 11Z; 14Z-eicosatrienoic acid None None None 6.148 3.596 6.237 5.6115 5.4995 5.12 5.972 4.5375 4.344 6.862 6.133 4.5395 7.269 4.1535 5.876 4.252 5.0195 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 0.036 4.043 3.985 3.19 0.2265 0.46 0.04 0.121 319.2280867_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 2.25 2.306 7.886 1.477 2.917 320.1807034_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 6.3725 0.489 5.006 1.6775 2.728 3.3675 0.5855 5.406 2.974 3.508 5.537 4.613 5.8205 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 7.3375 5.581 5.795 5.89 5.6365 5.513 4.3915 3.127 3.788 5.81 7.999 6.145 6.264 5.6605 6.626 4.6015 6.6415 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 3.689 1.134 0.802 1.4615 1.239 1.234 3.42 321.1381637_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 4.348 3.293 6.2235 5.203 4.8235 5.641 4.2695 4.2475 3.97 2.6205 5.465 5.067 6.1715 1.446 5.57 5.576 6.4195 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 5.6325 5.7885 3.7595 3.7465 6.214 8.1775 5.9025 6.924 6.0485 5.3625 7.948 5.879 5.632 6.5765 5.538 4.513 6.753 321.1467962_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 6.0565 5.0955 6.0525 4.99 5.605 4.7765 6.839 4.231 3.284 5.3155 6.847 5.9505 4.0995 5.074 5.32 5.02 6.321 321.1710266_MZ C15H11ClO6_circa Un 1.0 None None None None Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia. 2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027 None None None 3.8815 3.165 3.1955 4.5935 3.954 1.3415 1.669 4.02 4.363 4.382 4.1645 5.2015 3.3565 2.827 321.1750619_MZ C15H11ClO6_circa Un 1.0 None None None None Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia. 2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027 None None None 4.0495 4.1615 5.1705 5.676 6.123 5.914 5.648 5.099 4.575 6.2365 6.565 4.817 6.855 7.809 6.1895 6.342 7.1015 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 10.8605 11.113 10.8415 10.6505 11.405 10.957 10.8495 10.8715 9.9875 11.518 11.4835 9.6475 11.6295 11.883 11.418 11.403 11.9925 321.2051774_MZ C15H11ClO6_circa Un 1.0 None None None None Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia. 2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027 None None None 6.1105 7.551 4.367 4.5825 4.389 3.241 2.853 4.0055 5.5425 4.15 4.85 2.087 2.288 6.729 5.465 321.2070091_MZ C15H11ClO6_circa Un 1.0 None None None None Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia. 2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027 None None None 4.363 4.608 4.575 0.825 6.4175 5.893 4.8535 3.91 7.164 5.991 321.2141699_MZ C15H11ClO6_circa Un 1.0 None None None None Provisional assignment. Cyanidin, or flavan-3-ol, is a natural organic compound which is classified as a flavonoid and an anthocyanin. It is a pigment found in many redberries including but not limited to bilberry, blackberry, blueberry, cherry, cranberry, elderberry, hawthorn, loganberry and raspberry. It can also be found in other fruits such as apples and plums. The highest concentrations of cyanidin are found in the skin of the fruit. Recently, the biosynthesis of cyanidin 3-O-glucoside in Escherichia coli was demonstrated. -- Wikipedia. 2-(3; 4-Dihydroxyphenyl)-3; 5; 7-trihydroxy-1-benzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxy-2-phenylbenzopyrylium chloride; 3; 3'; 4'; 5; 7-Pentahydroxyflavylium chloride; Cyanidin; Cyanidin chloride; Cyanidine; Cyanidol; Cyanidol chloride; IdB 1027 None None None 1.484 4.72 1.938 3.514 4.084 3.7895 3.708 322.1140240_MZ C9H14N3O8P Un 1.0 None None None None Putative assignment. Cytidine monophosphate or Cytidine 2'-phosphate 5'-CMP; 5-Cytidylate; 5-Cytidylic acid; CMP; Cytidine 5'-monophosphate; Cytidine 5'-monophosphorate; Cytidine 5'-monophosphoric acid; Cytidine 5'-phosphate; Cytidine 5'-phosphorate; Cytidine 5'-phosphoric acid; Cytidine mono(dihydrogen phosphate); Cytidine monophosphate; Cytidylate; Cytidylic acid None None None 5.0 4.026 8.436 4.1285 3.098 6.5495 3.596 6.72 3.5595 4.162 4.833 2.06 3.916 4.539 3.769 322.1337585_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 6.299 4.1735 7.3495 5.6405 5.802 2.948 7.0025 6.5885 6.0135 5.3395 5.2645 4.605 7.18 6.31 2.7055 5.542 6.3715 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 4.021 3.204 5.64 3.5965 5.2295 6.1655 1.5375 4.302 3.5205 4.0705 3.557 3.177 4.603 322.9724484_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 4.457 2.597 2.665 7.159 2.72 1.843 3.46 4.951 2.9355 1.64 4.09 3.948 323.0809218_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 6.971 7.0385 5.9665 6.419 7.836 5.88 6.3355 6.254 4.27 4.254 8.768 6.89 7.469 4.3545 9.3295 6.6695 6.008 323.1185365_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 5.5145 5.293 6.4095 5.6945 6.103 5.053 4.184 3.786 4.073 5.4115 4.442 5.771 3.561 5.3025 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 3.596 4.886 6.9425 6.6 2.775 3.995 3.847 2.2355 3.307 1.996 6.338 2.5955 3.742 2.961 5.368 5.152 6.4375 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 9.36 9.988 8.0255 7.979 9.718 9.5925 7.8515 9.3475 9.19 8.715 9.8435 9.099 8.8905 9.0365 8.534 8.534 9.2925 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 4.813 3.8865 6.075 4.337 4.518 5.74 4.902 4.7185 5.151 4.5165 6.3955 2.24 4.5185 4.9265 5.7095 6.205 7.2835 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 8.823 9.0115 8.212 8.7695 8.539 8.0515 7.4235 7.676 8.7435 8.4465 8.329 8.288 8.142 8.707 8.75 8.218 8.1485 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 0.412 4.982 2.564 5.0275 3.804 323.1573203_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 7.3095 4.818 5.3865 5.4245 7.5675 9.25 7.0585 7.159 6.9475 6.9595 7.961 6.9395 7.517 8.08 6.2855 6.161 7.9975 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 4.517 2.359 2.024 2.251 6.886 3.952 4.0185 4.516 1.756 3.805 5.8795 3.045 3.83 5.6285 4.101 3.551 5.371 323.1602745_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 5.0765 4.5305 2.138 2.6215 5.6405 5.006 5.2775 5.4035 2.374 4.238 7.286 2.7475 4.891 6.4615 5.906 3.356 6.329 323.1808528_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 0.167 4.165 3.273 3.125 4.495 4.768 0.023 1.399 2.71 323.2204786_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 7.1225 7.3845 6.2015 7.005 5.7075 5.6995 6.111 6.168 6.987 5.343 7.744 5.959 5.307 6.346 7.4875 5.5905 6.119 323.6259376_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 8.158 8.898 6.1655 7.562 9.1335 8.3535 6.537 8.5325 6.534 8.0705 9.306 6.9 8.019 7.829 7.307 7.1875 8.78 324.0234161_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 5.483 5.503 5.644 5.3005 5.6285 2.324 6.5695 5.7355 5.4545 6.109 5.6455 4.7815 6.4555 5.268 4.46 5.19 5.6935 324.2164709_MZ C11H19NO10_circa Un 1.0 None None None None Provisional assignment. N-Glycolylneuraminic acid (Neu5Gc) is a widely expressed sialic acid found in most mammalian cells. Although humans are genetically deficient in producing Neu5Gc, small amounts are present in human cells and biofluids. Humans cannot synthesize Neu5Gc because the human gene CMAH is irreversibly mutated, though it is found in apes. This loss of the CMAH gene was estimated to have occurred two to three million years ago, just before the emergence of the genus Homo. A dietary origin of Neu5Gc was suggested by human volunteer studies. These trace amounts of Neu5Gc were determined to come from the consumption of animals in the human diet (i.e. red meats such as lamb, pork, and beef). Neu5Gc can also be found in dairy products, but to a lesser extent. Neu5Gc is not found in poultry and is found in only trace amounts in fish (Wikipedia). 3; 5-Dideoxy-5-((hydroxyacetyl)amino)-D-glycero-D-galacto-2-Nonulosonate; 3; 5-Dideoxy-5-((hydroxyacetyl)amino)-D-glycero-D-galacto-2-Nonulosonic acid; GcNeu; N-Glycoloyl-neuraminate; N-Glycoloylneuraminate; N-Glycoloylneuraminic acid; N-Glycolyl-5-neuraminate; N-Glycolyl-5-neuraminic acid; N-Glycolylneuraminate; N-Glycolylneuraminic acid; NGNA None None None 2.042 1.823 0.219 4.269 2.717 1.561 1.911 325.0070432_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 2.293 5.443 6.4015 4.1295 3.573 6.7555 4.316 4.397 7.5435 4.7305 3.331 325.0419922_MZ C9H11N2O8P Un 1.0 None None None None Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1. 1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate None None None 4.588 5.476 5.162 4.259 5.384 4.296 2.868 5.8505 3.0795 3.319 5.87 5.741 325.0696043_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 4.846 3.494 5.537 4.2675 5.237 2.736 2.0755 5.0335 5.2705 2.8885 3.293 5.287 3.931 5.57 6.7835 3.83 325.0791489_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 4.66 3.332 2.064 4.838 6.186 5.886 4.427 1.344 2.569 4.7505 4.5495 1.449 5.176 5.152 4.972 325.1579159_MZ C9H11N2O8P_circa Un 1.0 None None None None Provisional assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1. 1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate None None None 9.97 9.9775 9.176 8.732 9.8765 10.492 8.846 10.007 10.069 9.3805 9.8165 9.768 9.276 9.7175 9.2805 9.351 9.687 325.1591099_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 4.225 4.5255 4.899 5.2185 5.308 4.236 5.478 6.163 4.619 2.986 5.469 6.4575 5.2605 5.1625 5.137 325.1845450_MZ C9H11N2O8P_circa Un 1.0 None None None None Provisional assignment. Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1. 1-(2; 3-O-Phosphinico-a-D-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 1-(2; 3-O-Phosphinico-alpha-delta-ribofuranosyl)-2; 4(1H; 3H)-Pyrimidinedione; 2'; 3'-cUMP; Uridine 2'; 3'-cyclic monophosphate None None None 9.2195 9.392 9.099 8.251 9.261 8.524 9.761 8.9875 8.9845 8.887 10.481 8.336 8.5285 8.4455 10.2125 8.8745 9.263 325.1954657_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 8.799 8.9955 8.15 8.1895 8.629 8.576 8.556 8.4805 8.4945 9.366 8.4215 7.6275 8.5975 8.7515 9.2995 8.8925 9.088 325.2148019_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 10.288 9.8885 8.839 8.427 9.6255 10.5045 9.564 10.408 8.778 9.33 9.7125 8.7275 8.5395 9.0455 10.0305 10.425 10.295 325.2196261_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 0.455 1.18 2.811 2.346 0.997 7.128 4.9805 6.1145 0.07 1.0685 3.13 1.677 2.221 3.8935 5.04 2.878 326.0391646_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 9.7045 9.964 9.4155 9.932 9.7735 7.494 8.992 9.585 9.857 10.097 8.9795 9.534 10.516 9.8465 7.1135 9.5105 9.428 326.1717866_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 5.74 3.925 5.34 6.047 5.1445 5.8505 6.856 6.479 9.078 7.3235 4.6765 8.2605 6.058 6.22 6.1965 6.026 3.88 327.0042123_MZ C22H32O2_circa Un 1.0 None None None None Provisional assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 4.52 4.182 4.405 1.4485 2.7935 2.278 4.662 4.614 3.278 327.0536302_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 5.77 7.2145 8.8425 8.8075 4.4425 7.408 7.3975 7.36 8.952 7.667 7.357 7.0235 7.67 7.312 5.607 8.1225 7.75 327.0630677_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 5.9195 6.171 6.3605 6.3395 327.0828748_MZ C22H32O2_circa Un 1.0 None None None None Provisional assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 2.05 4.276 4.1875 3.318 5.486 327.0865492_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 3.389 5.6115 6.806 5.125 9.8485 2.39 7.5435 2.115 327.1128334_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 4.7585 6.7285 5.347 6.651 6.463 8.357 5.3945 6.183 6.4355 5.1175 6.7955 7.4445 6.9505 5.7125 6.1725 5.9815 6.137 327.1672743_MZ C22H32O2 Un 1.0 None None None None Putative assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 10.2015 7.662 0.326 4.509 6.615 5.7815 7.6275 4.416 5.811 7.491 327.1721032_MZ C22H32O2 Un 1.0 None None None None Putative assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 9.912 11.3485 10.2845 10.5285 11.1035 8.9585 9.6405 10.02 9.492 10.112 11.041 9.161 10.669 10.051 10.997 10.6725 10.226 327.1725759_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 9.013 10.3265 8.428 7.564 10.231 8.484 8.7025 9.5395 7.807 9.5255 9.772 7.5145 9.018 9.506 9.0575 9.194 9.4615 327.2161699_MZ C22H32O2 Un 1.0 None None None None Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 7.608 7.538 7.4025 6.504 7.5195 8.591 8.0275 8.218 6.69 7.797 7.5225 6.8705 7.129 7.389 7.789 8.0625 7.702 327.2172286_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 2.577 2.803 3.004 3.566 2.156 5.455 2.962 2.3 2.318 5.798 327.2173422_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 1.308 0.004 4.029 1.614 4.107 3.414 1.512 0.995 2.447 3.523 327.2261479_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 7.319 7.2045 7.9755 3.539 6.9025 6.771 7.717 7.3585 4.9725 6.698 7.0345 4.425 5.5075 5.9 6.977 7.2325 7.4445 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 12.0015 11.7405 10.4495 8.933 11.371 12.742 11.9045 12.392 9.0045 11.479 11.05 10.7765 9.762 10.235 11.248 11.964 11.8115 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 8.618 9.9645 7.6265 7.749 7.2245 6.996 7.6655 7.5615 7.8685 8.874 10.6615 5.3335 6.057 5.261 9.536 7.3245 6.586 327.2900999_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 6.776 7.8665 4.881 3.482 5.503 3.8175 5.38 5.92 4.9445 6.0265 8.769 5.4455 3.402 4.871 5.516 5.439 6.0585 327.6207150_MZ C22H32O2_circa Un 1.0 None None None None Provisional assignment. Docosahexaenoic acid (DHA) is an omega-3 essential fatty acid. Chemically, DHA is a carboxylic acid with a 22-carbon chain and six cis double bonds with the first double bond is located at the third carbon from the omega end. DHA is most often found in fish oil. It is a major fatty acid in sperm and brain phospholipids, especially in the retina. Dietary DHA can reduce the level of blood triglycerides in humans, which may reduce the risk of heart disease. (wikipedia). 4; 7; 10; 13; 16; 19-Docosahexaenoate; 4; 7; 10; 13; 16; 19-Docosahexaenoic acid; All-Z-Docosahexaenoate; All-Z-Docosahexaenoic acid; Cervonate; Cervonic acid; cis-4; 7; 10; 13; 16; 19-Docosahexanoate; cis-4; 7; 10; 13; 16; 19-Docosahexanoic acid; Doconexent; Doconexento; Doconexentum; Docosahexaenoate; Docosahexaenoic acid; Doxonexent None None None 6.642 6.429 4.864 3.901 6.8285 7.858 3.8135 7.165 6.962 5.628 7.14 7.2325 6.1505 4.8035 5.085 4.001 6.2415 328.1272974_MZ C10H12N5O6P Un 1.0 None None None None Putative assignment. Cyclic AMP or Adenosine 2',3'-cyclic phosphate 3'5'-Cyclic AMP; 6-(6-Amino-9H-purin-9-yl)tetrahydro-4H-furo[3; 2-D][1; 3; 2]dioxaphosphinine-2; 7-diol 2-oxide; Acrasin; Adenosine 3'; 5'-cyclic monophosphate; Adenosine 3'; 5'-cyclic phosphate; Adenosine 3'; 5'-cyclophosphate; Adenosine 3'; 5'-monophosphate; Adenosine 3; 5'-cyclic monophosphorate; Adenosine 3; 5'-cyclic monophosphoric acid; Adenosine cyclic monophosphate; Adenosine cyclic-monophosphate; Adenosine-cyclic-phosphate; Adenosine-cyclic-phosphoric-acid; cAMP; Cyclic 3'; 5'-adenylate; Cyclic 3'; 5'-adenylic acid; Cyclic 3'; 5'-AMP; Cyclic adenosine 3'; 5'-phosphate; Cyclic AMP None None None 10.9565 11.652 10.295 9.478 11.294 10.772 9.7625 10.8125 10.218 10.7915 11.4775 10.3195 10.654 10.8065 10.629 10.1805 11.023 328.1516086_MZ C17H31NO5 Un 1.0 None None None None Putative assignment. 6-Keto-decanoylcarnitine 0 None None None 3.713 2.088 5.453 3.431 1.552 4.1815 2.393 5.3995 3.47 3.872 4.089 3.679 6.08 4.5515 5.464 328.1809322_MZ C17H31NO5 Un 1.0 None None None None 6-Keto-decanoylcarnitine 0 None None None 3.456 3.534 3.119 3.5105 2.816 4.761 3.297 3.242 2.26 328.1843270_MZ C17H31NO5 Un 1.0 None None None None 6-Keto-decanoylcarnitine 0 None None None 5.968 4.94 4.705 6.9605 4.1305 4.29 2.133 4.813 5.0195 6.395 5.736 3.958 328.2173875_MZ C17H31NO5 Un 1.0 None None None None 6-Keto-decanoylcarnitine 0 None None None 3.501 8.497 0.79 5.759 4.4175 2.214 4.306 4.9915 328.2196886_MZ C17H31NO5 Un 1.0 None None None None 6-Keto-decanoylcarnitine 0 None None None 6.115 3.848 9.3605 5.7845 4.19 4.2725 5.2995 7.8715 6.7765 6.1445 5.2415 5.1935 3.068 7.2665 7.127 328.6245760_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 8.8085 9.618 5.943 7.811 9.395 8.9095 6.81 8.921 7.235 8.379 9.563 8.201 8.3555 8.184 6.9695 7.456 9.0335 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 1.823 6.733 3.522 2.1505 1.047 4.9755 3.652 4.3365 5.589 3.245 5.265 3.224 5.4865 5.012 329.0315912_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 3.1695 8.594 8.383 8.8275 4.3545 4.076 5.9285 7.344 8.6805 7.9655 5.088 7.288 6.797 8.654 3.3395 8.686 6.8275 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 6.098 3.693 7.491 5.688 2.768 5.2695 3.378 5.0005 4.785 3.8095 3.841 7.2705 4.782 329.1029047_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 4.546 6.2395 4.8755 7.022 2.925 9.127 3.233 3.201 8.326 3.568 329.1031009_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 4.3885 4.3165 4.511 8.128 3.4345 6.011 2.841 0.747 8.121 3.764 3.004 6.734 3.288 3.0375 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 1.018 8.314 11.356 6.519 5.7285 2.085 6.3835 5.7165 7.1815 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 5.976 1.639 4.525 0.655 6.1685 1.045 6.051 1.514 1.179 329.1036773_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 4.001 4.068 5.244 2.7765 3.389 329.1467070_MZ C16H26O7 Un 1.0 None None None None Picrocrocin is a glycoside formed from glucose and safranal. It is found in the spice saffron, which comes from the crocus flower. Picrocrocin has a bitter taste and is the chemical most responsible for the taste of saffron. It is believed that picrocrocin is a degradation product of the carotenoid zeaxanthin (Wikipedia). Picrocrocin None None None 8.6615 8.909 8.6715 8.07 8.88 9.258 8.2765 8.3715 8.47 8.835 9.461 8.6735 9.23 9.723 8.5575 8.6905 9.9925 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 8.204 6.06 4.052 5.305 5.943 5.142 3.8505 7.131 6.073 3.721 4.251 3.515 3.03 6.4375 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 6.46 6.739 6.908 3.555 3.8175 3.092 7.6145 6.754 0.004 6.7755 4.785 4.479 5.312 6.0795 329.1829012_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 3.473 2.651 5.905 2.1955 5.407 3.7015 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 5.017 4.939 6.9775 4.573 5.347 4.653 4.835 4.531 2.466 5.693 4.1605 5.2875 4.4555 5.672 4.425 4.5805 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 7.5075 9.319 8.553 7.6875 8.1075 4.734 8.7735 8.4355 7.102 9.62 7.8495 7.33 9.116 8.892 9.431 8.916 8.5585 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 10.8125 12.442 11.6945 11.003 11.2145 9.648 11.4735 11.0775 10.2305 12.762 11.272 10.479 11.834 11.762 11.8675 11.7355 11.3975 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 6.9095 6.9445 6.6525 6.42 6.5985 5.8675 7.055 6.267 6.5415 5.789 7.94 6.108 6.093 6.248 8.0205 6.3525 6.4785 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 3.374 4.601 2.788 2.291 3.678 3.063 5.0975 3.7665 4.527 2.6005 6.6685 3.086 3.5105 2.06 5.912 3.804 3.203 329.2334074_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 7.1885 6.775 7.1325 6.7295 6.3655 6.9935 7.5895 6.7275 6.86 8.1335 8.0215 6.817 5.704 6.212 8.4175 6.7745 8.4625 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 5.932 5.991 5.553 4.417 6.1325 5.055 6.232 5.5225 5.723 5.197 7.346 4.819 5.2675 4.767 7.1775 5.4895 5.4915 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 6.058 6.6615 6.1465 8.111 5.494 7.0675 6.3205 7.3795 7.8485 7.4705 5.559 7.1405 5.512 6.1885 6.3015 6.5775 6.039 329.2490026_MZ C22H34O2 Un 1.0 None None None None Docosapentaenoic acid (22n-6) or Docosapentaenoic acid or 4,7,10,13,16-Docosapentaenoic acid (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoate; (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoic acid; 7; 10; 13; 16; 19-Docosapentaenoate; 7; 10; 13; 16; 19-Docosapentaenoic acid; Clupanodonate; Clupanodonic acid; Docosapentaenoate; Docosapentaenoic acid; DPA None None None 7.224 6.682 5.2785 4.726 5.505 3.699 6.845 6.3545 4.7985 8.961 9.215 2.0785 4.3035 2.3145 7.33 4.0395 6.76 330.1212716_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 3.497 6.515 7.083 5.22 2.2945 6.724 4.4355 3.6855 3.6035 4.605 5.63 5.183 3.228 3.3965 6.354 3.3215 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 3.228 5.0525 4.402 4.4595 5.0965 4.043 3.7 3.973 3.698 3.85 3.8515 2.961 5.319 4.09 330.1652874_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 5.3855 6.926 7.529 5.185 7.2625 8.0125 7.2275 6.859 5.211 7.456 8.0905 5.3275 7.157 5.7105 7.022 7.6945 7.045 330.1665644_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 9.516 7.7885 10.169 9.241 7.5845 7.4585 8.6995 7.6125 10.7165 9.093 7.841 9.606 7.4855 11.092 7.18 9.7425 8.746 330.1735014_MZ C22H34O2_circa Un 1.0 None None None None Provisional assignment. Docosapentaenoic acid (22n-6) or Docosapentaenoic acid or 4,7,10,13,16-Docosapentaenoic acid (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoate; (7Z; 10Z; 13Z; 16Z; 19Z)-Docosa 7; 10; 13; 16; 19-pentaenoic acid; 7; 10; 13; 16; 19-Docosapentaenoate; 7; 10; 13; 16; 19-Docosapentaenoic acid; Clupanodonate; Clupanodonic acid; Docosapentaenoate; Docosapentaenoic acid; DPA None None None 2.4265 3.9255 5.118 3.439 2.517 5.8365 6.0935 4.5635 2.649 4.623 6.652 2.615 3.9925 2.604 4.467 5.3855 3.0265 330.2035809_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 5.028 4.622 1.256 5.117 5.304 1.553 3.781 5.1245 330.2636727_MZ C22H36O2_circa Un 1.0 None None None None Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 4.164 1.072 0.923 2.068 4.641 1.213 1.2115 2.127 1.777 330.5605111_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 6.375 5.279 4.677 5.264 5.1245 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 3.628 8.2645 7.5225 10.198 5.675 3.689 6.633 5.72 8.1645 4.2575 4.311 5.724 3.5565 3.986 7.5585 7.4055 1.474 331.1187893_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 9.216 9.165 9.5415 8.865 8.181 8.512 5.3955 8.2555 10.6665 9.9345 7.405 8.428 10.742 7.3635 7.405 8.6765 6.7195 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 1.518 4.737 3.487 3.0965 1.29 2.732 331.1192041_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 4.7225 6.205 2.7815 6.719 4.121 6.8845 4.039 7.9345 4.61 3.526 7.2425 2.663 4.293 331.1642581_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 5.3575 7.406 7.727 7.553 7.2715 5.0795 7.3975 5.102 4.8175 7.83 7.2515 4.1105 7.519 8.2705 7.1385 7.6795 8.513 331.1876062_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 5.8945 6.186 5.8805 5.117 3.575 5.2585 5.45 7.342 4.8945 2.549 7.1285 6.3915 6.1675 6.162 7.221 331.1919849_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 3.129 2.7405 2.689 3.2225 2.187 2.71 3.754 1.891 5.009 4.0985 1.7905 331.2184914_MZ C22H36O2 Un 1.0 None None None None Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 8.216 8.618 9.46 6.629 7.8975 7.5895 8.889 7.824 6.9245 9.072 8.13 6.4585 8.7575 9.1095 8.657 8.581 8.499 331.2219244_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 8.1085 7.171 11.3275 7.3605 6.7765 6.0555 8.204 6.6945 4.266 8.7245 7.565 5.307 7.933 9.3235 8.7485 9.1685 7.492 331.2221903_MZ C22H36O2 Un 1.0 None None None None Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 6.791 6.7425 7.7045 6.546 7.058 5.55 7.0085 6.25 5.464 7.6155 6.919 6.3135 6.762 8.2165 8.058 6.5535 7.292 331.2222235_MZ C22H36O2 Un 1.0 None None None None Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 7.926 8.138 8.108 7.129 7.698 6.3245 8.631 7.9755 5.79 8.8265 8.2795 4.435 7.951 8.4695 8.712 8.2575 8.193 331.2223973_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 5.8195 5.683 7.0295 8.5 5.081 5.4845 7.2205 7.835 6.343 6.9515 4.728 7.5365 7.558 6.211 5.934 5.9075 7.299 331.2238389_MZ C22H36O2 Un 1.0 None None None None Putative assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 10.4885 10.625 10.442 8.7315 9.98 10.1575 10.371 10.4925 9.682 11.5935 10.175 9.3925 10.448 11.149 11.0945 10.571 9.846 331.2474480_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 4.0355 2.7235 3.689 3.3335 3.332 1.665 1.484 2.917 2.579 2.293 3.621 331.2489072_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 2.9435 1.4765 5.981 2.543 0.386 3.872 2.648 0.31 2.434 331.2646345_MZ C22H36O2 Un 1.0 None None None None Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 6.785 5.5535 4.404 3.5065 5.488 3.418 4.4765 5.1695 4.8065 5.935 7.1645 2.6105 3.6535 2.13 6.2575 3.168 6.551 332.0988535_MZ C22H36O2_circa Un 1.0 None None None None Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 6.023 7.214 4.669 5.006 6.036 5.309 1.7245 4.368 5.492 332.1442925_MZ C22H36O2_circa Un 1.0 None None None None Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 5.211 5.669 5.759 3.693 5.918 4.523 4.197 5.322 5.526 5.9745 3.099 3.378 4.9075 4.972 332.1462523_MZ C22H36O2_circa Un 1.0 None None None None Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 8.849 8.004 5.683 1.217 0.975 6.198 5.407 8.171 4.983 3.5805 4.57 5.0155 332.1536583_MZ C22H36O2_circa Un 1.0 None None None None Provisional assignment. Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692). 7; 10; 13; 16-Docosatetraenoate; 7; 10; 13; 16-Docosatetraenoic acid; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenate; 7; 10; 13; 16-Docosatetraenoic acid (VAN) Adrenic acid; 7Z; 10Z; 13Z; 16Z-Docosatetraenoate; 7Z; 10Z; 13Z; 16Z-Docosatetraenoic acid; Adrenate None None None 2.148 2.557 2.8425 4.3185 3.488 2.194 2.255 332.1766230_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 3.392 3.962 3.009 0.001 4.568 2.507 3.662 6.44 4.113 3.487 5.321 332.1779414_MZ C9H19O11P_circa Un 1.0 None None None None Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 2.941 4.775 0.969 2.56 7.46 2.292 5.616 332.1899982_MZ C9H19O11P_circa Un 1.0 None None None None Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 9.485 11.018 10.6775 10.3935 9.718 11.71 10.7025 10.518 10.0675 10.1505 11.517 9.5315 10.313 10.205 10.003 11.272 9.8205 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 0.472 0.661 4.927 1.876 4.334 333.1288948_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 5.1425 3.994 7.837 7.216 6.118 6.8135 8.9635 6.835 4.725 6.232 6.1885 8.334 5.9095 6.298 3.824 6.127 7.609 333.1347295_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 4.921 3.8855 3.4395 3.293 4.606 4.381 6.931 2.9725 3.711 0.855 6.6115 4.0195 6.5175 3.6845 3.3665 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 6.5185 7.6695 5.961 5.014 6.786 5.5225 7.7955 6.673 3.9415 6.6115 8.674 6.0365 7.2775 2.874 8.201 4.355 6.4 333.1612753_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 3.958 5.365 4.1175 4.4195 3.8775 3.7765 4.058 2.999 2.984 5.138 3.5985 3.122 4.237 333.1621345_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 4.032 3.248 2.764 2.824 2.036 2.031 333.1735350_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 7.74 8.934 8.398 8.672 8.7025 8.066 7.78 8.137 7.767 8.498 8.481 7.9605 9.2355 7.704 8.3895 8.1665 8.6575 333.2007135_MZ C9H19O11P_circa Un 1.0 None None None None Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 8.45 9.0845 8.5555 8.453 8.3835 7.791 8.7365 8.504 8.5535 9.131 9.02 6.9805 9.0645 8.7135 9.605 8.7605 9.6365 333.2033816_MZ C9H19O11P_circa Un 1.0 None None None None Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 9.328 8.8975 8.734 8.615 9.012 8.812 8.3975 8.535 8.8305 9.587 9.585 7.64 9.477 9.606 9.099 9.205 9.808 333.2070509_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 1.662 3.29 4.504 4.04 2.344 1.807 333.2071731_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 1.391 1.129 2.855 2.178 5.9975 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 5.6195 4.5175 2.7225 3.519 4.2595 4.382 4.256 4.289 4.966 4.98 6.1145 2.66 2.4685 5.518 7.296 5.442 8.447 333.2073935_MZ C9H19O11P_circa Un 1.0 None None None None Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 3.674 3.184 2.291 2.7935 4.6975 2.655 1.977 4.398 1.439 5.3475 5.199 4.82 333.2426614_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 5.235 6.06 4.743 4.5725 4.507 5.087 4.133 3.997 5.455 5.708 4.57 333.2793913_MZ C9H19O11P_circa Un 1.0 None None None None Provisional assignment. 1-(sn-Glycero-3-phospho)-1D-myo-inositol or glycerophosphoinositol is produced through deacylation by phospholipase B of the essential phospholipid phosphatidylinositol. Glycerophosphoinositols are ubiquitous phosphoinositide metabolites involved in the control of several cell functions. They exert their actions both intracellularly and by rapidly equilibrating across the plasma membrane. Their transport is mediated by the Glut2 transporter, the human ortholog of GIT1 (PMID: 17141226). Glycerophosphoinositol is a substrate for glycerophosphoinositol inositolphosphodiesterase (EC 3.1.4.43) and is involved in the following reaction: 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = glycerol + 1D-myo-inositol 1-phosphate. It is also a substrate for glycerophosphoinositol glycerophosphodiesterase (EC 3.1.4.44) which catalyzes the chemical reaction:. 1-(sn-glycero-3-phospho)-1D-myo-inositol + H2O = myo-inositol + sn-glycerol 3-phosphate. 1-(Sn-glycero-3-Phospho)-1D-myo-inositol; 3-Phosphoglyceroinositol; Glyerophosphoinositol; GroPIns; Sn-glycero-3-Phospho-1-inositol None None None 4.386 4.17 4.21 3.1 2.972 3.317 3.069 0.984 5.442 4.103 1.44 2.975 334.0772588_MZ C12H21N3O8 Un 1.0 None None None None Putative assignment. Large amount of aspartylglycosamine appears in patients with aspartylglycosaminuria, which is a metabolic disorder associated with decreased activity of aspartylglycosamine amido hydrolase. (N-g-(2-Acetamido-2-deoxy-b-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-delta-gluco-pyranosyl)-L-asparagine; 2-Acetamido-1-b-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-delta-glucose; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-delta-glucopyranosylamine; 4-N-2-Acetamido-2-deoxy-beta-D-glucopyranosyl-L-asparagine; 4-N-2-Acetamido-2-deoxy-beta-delta-glucopyranosyl-L-asparagine; AADG; Acetylglucosaminylasparagine; Asparaginylglucosamine; Aspartylglucosamine; Aspartylglucosylamine; Aspartylglycosamine; b-D-GlcNAc-1->N-Asn; beta-D-GlcNAc-1->N-Asn; beta-delta-GlcNAc-1->N-Asn; H-Asn(GlcNAc-b-D)-OH; H-Asn(GlcNAc-beta-D)-OH; N(4)-(Acetyl-beta-D-glucosaminyl)asparagine; N(4)-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine; N-(2-(Acetylamino)-2-deoxy-beta-D-glucopyranosyl)L-Asparagine; N-(2-(Acetylamino)-2-deoxy-beta-delta-glucopyranosyl)L-Asparagine; N-(2-Acetylamino)-2-deoxy-beta-D-glucopyranosyl-L-asparagine; N-(2-Acetylamino)-2-deoxy-beta-delta-glucopyranosyl-L-asparagine None None None 4.509 6.033 5.046 2.773 3.436 4.018 5.5865 4.11 3.9015 3.563 4.0735 5.6435 1.8 334.1408096_MZ C12H21N3O8 Un 1.0 None None None None Large amount of aspartylglycosamine appears in patients with aspartylglycosaminuria, which is a metabolic disorder associated with decreased activity of aspartylglycosamine amido hydrolase. (N-g-(2-Acetamido-2-deoxy-b-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-D-gluco-pyranosyl)-L-asparagine; (N-gamma-(2-Acetamido-2-deoxy-beta-delta-gluco-pyranosyl)-L-asparagine; 2-Acetamido-1-b-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-D-glucose; 2-Acetamido-1-beta-(L-aspartamido)-1; 2-dideoxy-delta-glucose; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine; 2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-delta-glucopyranosylamine; 4-N-2-Acetamido-2-deoxy-beta-D-glucopyranosyl-L-asparagine; 4-N-2-Acetamido-2-deoxy-beta-delta-glucopyranosyl-L-asparagine; AADG; Acetylglucosaminylasparagine; Asparaginylglucosamine; Aspartylglucosamine; Aspartylglucosylamine; Aspartylglycosamine; b-D-GlcNAc-1->N-Asn; beta-D-GlcNAc-1->N-Asn; beta-delta-GlcNAc-1->N-Asn; H-Asn(GlcNAc-b-D)-OH; H-Asn(GlcNAc-beta-D)-OH; N(4)-(Acetyl-beta-D-glucosaminyl)asparagine; N(4)-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine; N-(2-(Acetylamino)-2-deoxy-beta-D-glucopyranosyl)L-Asparagine; N-(2-(Acetylamino)-2-deoxy-beta-delta-glucopyranosyl)L-Asparagine; N-(2-Acetylamino)-2-deoxy-beta-D-glucopyranosyl-L-asparagine; N-(2-Acetylamino)-2-deoxy-beta-delta-glucopyranosyl-L-asparagine None None None 6.61 6.8985 6.924 4.05 3.585 6.5875 3.4185 5.7125 3.6185 4.7795 5.006 5.5885 6.4635 4.6385 7.1425 4.5045 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 6.066 4.2625 6.444 4.824 4.903 5.443 4.9425 4.959 4.423 3.231 6.6945 5.5835 4.732 3.639 5.226 5.7355 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 4.181 4.008 5.827 4.735 6.898 3.649 4.569 4.501 4.0865 4.4165 5.139 5.2105 4.938 3.838 3.0045 4.1885 4.233 334.1731387_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 9.1365 6.4255 9.349 8.811 7.6155 8.0665 7.736 6.9535 9.8685 8.718 4.7225 9.613 9.41 8.7555 5.4435 7.9825 9.7885 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 8.8695 9.212 9.18 9.3395 8.7915 10.829 9.813 9.546 8.798 9.5135 9.538 8.4155 9.5095 9.1495 9.403 10.0165 9.6865 335.0609795_MZ C20H32O4_circa Un 1.0 None None None None Provisional assignment. Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE 11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid None None None 5.148 5.438 5.73 2.308 4.097 4.97 3.177 4.63 4.6255 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 6.155 3.721 4.145 1.085 6.195 4.2955 5.478 1.909 5.553 4.7805 3.628 4.803 1.462 2.925 335.0651989_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 6.065 2.44 1.075 2.63 4.9235 2.2205 3.033 3.915 3.679 335.1868140_MZ C20H32O4 Un 1.0 None None None None Putative assignment. Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE 11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid None None None 7.9695 6.791 8.058 7.2585 5.277 6.123 7.292 6.3075 6.731 8.3715 5.8865 7.1705 8.849 8.156 8.279 8.0065 7.336 335.1935635_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 5.938 7.612 7.159 6.653 7.7085 6.78 7.031 6.7535 5.384 7.2735 7.8585 4.4325 8.005 6.7975 7.794 7.7085 7.911 335.2064608_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 3.656 3.9325 3.343 3.018 2.8945 2.983 3.806 3.575 3.654 2.232 4.088 2.7035 2.9535 4.2085 335.2182470_MZ C20H32O4 Un 1.0 None None None None Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE 11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid None None None 7.8455 7.138 7.171 7.9595 7.267 7.318 7.0605 7.195 7.4395 7.96 7.0415 6.6755 7.2315 7.938 7.6745 7.249 7.9995 336.0386001_MZ C20H32O4_circa Un 1.0 None None None None Provisional assignment. Leukotriene B4 or 5(S)-Hydroperoxyeicosatetraenoic acid or 8-iso-PGA1 or Prostaglandin A1 or Prostaglandin B1 or 12(S)-HPETE or 15(S)-HPETE or Hepoxilin A3 or Hepoxilin B3 or 12(R)-HPETE or 11H-14,15-EETA or 11(R)-HPETE or 8(S)-HPETE or 15H-11,12-EETA or 6-trans-Leukotriene B4 or 6-trans-12-epi-Leukotriene B4 or 12(S)-Leukotriene B4 or 14,15-DiHETE or 17,18-DiHETE or 5,15-DiHETE or 8,15-DiHETE or 5-HPETE 11R-HpETE; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoate; 11R-Hydroperoxy-5Z; 8Z; 12E; 14Z-eicosatetraenoic acid None None None 3.89 2.484 6.6175 5.409 2.918 6.1875 5.55 7.714 3.3955 4.2215 4.813 3.904 6.078 6.2005 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 4.187 5.7035 6.318 4.3305 5.785 6.6375 6.126 6.579 6.622 4.541 5.9145 6.218 4.85 5.8735 6.0675 4.505 336.2269510_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 2.962 0.27 1.564 5.297 3.667 5.744 5.044 1.4015 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 2.776 0.048 2.367 2.278 0.539 337.0693404_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 2.697 2.009 1.041 2.842 3.4355 2.5325 2.534 0.192 2.605 2.5775 0.336 2.5665 1.014 0.796 0.64 337.1325879_MZ C20H34O4_circa Un 1.0 None None None None Provisional assignment. 14,15-DiHETrE or 8,9-DiHETrE or 11,12-DiHETrE or 5,6-DHET or 12-Keto-tetrahydro-leukotriene B4 (+/-)8; 9-Dihetre; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyeicosa-5; 11; 14-trienoic acid; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoate; (5Z; 11Z; 14Z)-8; 9-Dihydroxyicosa-5; 11; 14-trienoic acid; 8; 9-DHET; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoate; 8; 9-Dihydroxy-5Z; 11Z; 14Z-eicosatrienoic acid; 8; 9-Dihydroxyeicosatrienoate; 8; 9-Dihydroxyeicosatrienoic acid None None None 2.559 3.693 1.159 2.252 5.3955 4.076 2.144 1.874 1.178 2.567 4.067 2.859 1.197 337.1555664_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 3.3315 2.367 3.809 3.014 1.648 1.7925 4.132 2.656 3.5295 2.2995 5.235 2.5775 4.123 3.7505 5.7725 4.197 3.6975 337.1764399_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 6.544 3.633 5.698 5.7825 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 1.922 1.476 2.785 0.691 1.628 1.373 2.617 339.1216008_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 4.6395 5.587 3.8095 4.8165 4.608 3.707 5.973 5.07 4.227 7.2475 2.767 3.8395 5.227 6.2935 4.0235 5.58 339.1241130_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 7.5795 8.6695 5.37 7.0305 7.675 7.714 7.7925 7.011 4.945 6.789 8.493 6.277 8.0485 6.765 8.344 6.741 7.54 339.1700321_MZ C6H14O12P2_circa Un 1.0 None None None None Provisional assignment. 1D-Myo-inositol 1,4-bisphosphate or D-Fructose 2,6-bisphosphate or Alpha-D-Glucose 1,6-bisphosphate or 1D-Myo-inositol 1,3-bisphosphate or 1D-Myo-inositol 3,4-bisphosphate or D-Tagatose 1,6-bisphosphate b-D-Fructose 2; 6-bisphosphate; beta-D-Fructose 2; 6-bisphosphate; D-Fructose 2; 6-bisphosphate; Fru 2; 6-P2; Fructose 2; 6-diphosphate; Fructose 2; 6-bisphosphate None None None 8.781 7.9195 9.3245 10.144 7.439 8.7365 8.238 7.559 9.169 7.724 8.128 9.3675 8.734 8.965 9.3705 9.68 8.441 339.2105766_MZ C6H14O12P2_circa Un 1.0 None None None None Provisional assignment. 1D-Myo-inositol 1,4-bisphosphate or D-Fructose 2,6-bisphosphate or Alpha-D-Glucose 1,6-bisphosphate or 1D-Myo-inositol 1,3-bisphosphate or 1D-Myo-inositol 3,4-bisphosphate or D-Tagatose 1,6-bisphosphate b-D-Fructose 2; 6-bisphosphate; beta-D-Fructose 2; 6-bisphosphate; D-Fructose 2; 6-bisphosphate; Fru 2; 6-P2; Fructose 2; 6-diphosphate; Fructose 2; 6-bisphosphate None None None 2.442 3.7035 2.983 2.6575 2.656 2.662 2.308 3.903 2.968 5.8655 2.692 1.642 3.654 8.112 3.519 2.427 339.2306393_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 12.361 10.8405 10.924 8.732 10.4465 13.08 10.6205 12.7085 12.321 9.644 11.435 10.028 9.216 11.8635 11.848 12.203 12.419 340.1521926_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 2.39 2.79 5.428 0.703 4.7585 2.689 4.4195 3.324 2.7075 3.003 2.338 2.7215 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 3.07 5.0615 2.444 0.062 1.851 341.1037014_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 4.827 3.712 4.314 1.666 4.083 4.073 5.913 5.115 2.3505 2.4725 4.095 4.0335 4.2455 5.857 3.627 1.632 341.1046504_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 2.709 0.526 3.5505 4.162 4.59 341.1089915_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 6.708 5.138 5.8145 6.05 5.979 7.0595 7.1985 7.0785 4.045 6.0775 4.983 7.475 7.2135 3.291 5.545 6.5705 4.0725 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 6.178 3.434 4.484 6.216 2.631 6.1285 5.637 4.286 2.5795 3.4225 3.6145 6.5665 3.353 341.1528723_MZ C12H22O11 Un 1.0 None None None None Putative assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH None None None 10.963 11.7075 10.421 11.144 11.5015 11.327 10.399 10.894 11.045 11.1615 11.728 10.9675 11.466 11.608 11.31 11.201 11.915 341.2097192_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 2.173 2.292 4.049 3.7305 3.563 5.057 3.9065 4.435 5.485 4.7225 4.5045 4.491 2.5265 4.292 5.0935 4.63 4.5135 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 6.9085 6.2775 6.1975 3.836 6.532 7.764 7.6065 6.4505 6.4045 6.447 6.971 4.3865 5.1595 6.4045 7.0985 7.1105 7.406 341.2398576_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 3.8725 5.479 4.547 1.873 4.591 8.639 8.2195 5.5185 4.873 2.956 6.611 2.67 3.2045 5.753 6.578 8.299 9.424 341.2419791_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 3.368 4.348 2.648 0.275 2.816 5.52 5.0305 3.4645 6.168 2.3865 4.483 2.011 3.252 5.096 2.704 5.1045 6.1405 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 10.4525 9.881 9.58 8.1675 9.354 11.598 11.5665 10.491 9.7595 9.958 10.2735 7.6635 9.3785 9.4445 10.8575 11.2345 11.337 341.3064919_MZ C12H22O11_circa Un 1.0 None None None None Provisional assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH None None None 3.36 4.419 2.719 3.535 4.907 4.5905 5.089 2.254 2.779 3.0295 341.6370743_MZ C12H22O11_circa Un 1.0 None None None None Provisional assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH None None None 4.246 4.764 5.378 5.052 7.374 1.956 3.024 7.4255 7.283 3.767 3.17 5.396 342.0572786_MZ C12H22O11_circa Un 1.0 None None None None Provisional assignment. Melibiose or Cellobiose or D-Maltose or Alpha-Lactose or Sucrose or Lactulose or Trehalose or Isomaltose or Galactinol or 3-b-Galactopyranosyl glucose or Epimelibiose or Turanose or Kojibiose 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose; 1-alpha-delta-Glucopyranosyl-4-alpha-delta-glucopyranose; 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-D-Glucosido)-D-glucose; 4-(alpha-delta-Glucopyranosido)-alpha-glucopyranose; 4-(alpha-delta-Glucosido)-delta-glucose; 4-O-a-D-Glucopyranosyl-D-glucose; 4-O-alpha-D-Glucopyranosyl-D-glucopyranose; 4-O-alpha-D-Glucopyranosyl-D-glucose; 4-O-alpha-delta-Glucopyranosyl-delta-glucopyranose; 4-O-alpha-delta-Glucopyranosyl-delta-glucose; Advantose 100; alpha-D-Glcp-(1->4)-D-Glcp; alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose; alpha-D-Glucopyranosyl-(1->4)-D-glucose; alpha-delta-Glcp-(1->4)-delta-Glcp; alpha-delta-Glucopyranosyl-(1->4)-delta-glucopyranose; alpha-delta-Glucopyranosyl-(1->4)-delta-glucose; alpha-Malt sugar; Cextromaltose; D-(+)-Maltose; D-Maltose; delta-(+)-Maltose; delta-Maltose; Finetose; Finetose F; Madoros; Madoros (TN); Malt sugar; Maltobiose; Maltodiose; Maltos; Maltose; Maltose HH; Maltose HHH None None None 0.444 1.753 0.156 3.939 0.72 6.764 3.554 342.1149278_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 5.8445 4.747 6.6975 3.959 4.4985 5.4435 6.1475 6.467 5.1755 5.1125 3.3595 6.648 5.3355 5.488 6.555 5.607 5.723 342.1506308_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 6.079 4.6665 5.024 5.757 5.6935 6.7925 7.481 6.132 3.662 5.9205 3.726 4.704 5.2935 5.236 3.459 342.1747421_MZ C12H26O7P2_circa Un 1.0 None None None None Provisional assignment. The glycosylation of asparagine residues in proteins is known to occur by transfer from a dolichyl diphosphate oligosaccharide containing glucose. The addition of all three glucoses to the dolichyl diphosphate oligosaccharide occur with dolichyl phosphate glucose as donor.(http://www.blackwell-synergy.com/links/doi/10.1111/j.1432-1033.1980.tb04498.x/abs/). Dolichyl diphosphate None None None 4.2385 2.8655 3.242 4.759 4.288 6.518 1.724 5.025 3.539 342.2004126_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 5.604 4.929 5.6875 5.9455 4.277 5.9895 6.38 7.8215 6.6905 7.148 4.308 4.5905 3.6035 5.1905 3.5485 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 4.593 9.764 3.6935 0.349 4.453 5.155 1.849 2.727 4.999 3.359 3.0445 6.166 342.2362493_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 4.321 6.769 1.3755 2.902 2.58 6.166 5.391 0.105 4.871 4.27 4.2335 342.2496189_MZ C12H26O7P2_circa Un 1.0 None None None None Provisional assignment. The glycosylation of asparagine residues in proteins is known to occur by transfer from a dolichyl diphosphate oligosaccharide containing glucose. The addition of all three glucoses to the dolichyl diphosphate oligosaccharide occur with dolichyl phosphate glucose as donor.(http://www.blackwell-synergy.com/links/doi/10.1111/j.1432-1033.1980.tb04498.x/abs/). Dolichyl diphosphate None None None 7.7855 7.054 7.1535 5.7805 6.9865 8.588 7.5585 8.098 7.2795 7.1285 6.728 7.3605 6.657 8.095 6.71 8.181 7.875 343.0524211_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 8.5655 8.312 8.9495 8.1715 6.865 5.713 5.0665 8.278 8.9435 9.423 5.8275 5.69 8.32 9.7925 9.0255 6.953 343.1173142_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 1.894 2.005 1.481 2.492 3.1675 5.028 343.1917193_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 3.869 3.641 5.59 5.042 2.561 4.846 5.101 1.344 1.696 5.459 2.929 1.525 1.9155 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 5.8815 4.193 5.4755 3.762 6.926 5.0535 6.724 4.555 3.4435 3.9535 6.753 3.561 4.06 3.6765 5.3645 4.264 5.2205 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 4.059 4.115 3.836 3.0195 5.144 2.59 1.975 2.447 3.216 2.099 2.015 1.644 3.394 343.9949266_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 5.0035 5.51 2.724 1.956 7.462 2.3815 3.721 1.139 4.893 4.277 2.682 3.664 3.7695 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 8.244 4.759 9.072 7.1125 6.7305 5.2985 7.2855 5.7 9.9415 8.395 6.3055 8.658 6.5625 8.9535 5.5615 8.587 7.4795 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 3.544 4.306 6.683 4.3985 5.31 2.355 5.8715 6.972 4.252 6.458 3.994 4.955 4.794 4.475 4.5735 3.4655 5.3055 345.1430869_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 8.82 8.093 8.045 7.0545 8.9875 10.658 8.2855 8.8905 8.917 9.0765 9.4195 9.236 8.709 9.611 7.291 7.8055 9.4015 345.1621722_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 6.604 6.52 6.4975 5.6905 7.5575 6.735 6.1365 7.1525 6.102 6.9945 7.067 5.2995 6.918 5.8865 6.954 7.405 7.2525 345.1800660_MZ C10H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 6.296 5.17 9.0505 4.716 5.9205 8.0475 7.7595 8.942 8.261 7.469 1.423 10.302 5.341 4.96 8.7785 7.628 6.459 345.2013770_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 4.634 5.1025 6.226 5.0985 5.8965 5.706 7.282 5.718 4.282 7.2855 5.573 4.395 6.4745 5.598 6.1055 7.296 6.217 345.2026474_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 9.274 11.184 11.189 10.508 10.4145 8.8075 10.5455 9.7365 9.817 11.2795 10.251 10.499 10.9935 10.705 11.2925 10.666 10.319 345.2281257_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 3.472 3.864 3.2975 1.457 0.924 1.496 1.999 345.2282892_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 4.233 5.737 3.778 2.798 2.9805 2.634 345.2370958_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 5.943 5.125 3.987 1.204 3.0945 0.524 1.618 5.0565 0.492 3.5525 4.169 4.426 5.3145 5.0095 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 13.184 12.7385 11.8415 11.1985 12.4195 13.821 13.033 13.447 11.074 13.068 12.325 11.947 11.692 12.2215 12.547 13.113 13.1505 346.1621351_MZ C10H14N5O7P Un 1.0 None None None None Putative assignment. Adenosine monophosphate or 2'-Deoxyguanosine 5'-monophosphate or 3'-AMP or Adenosine 2'-phosphate 5'-Adenosine monophosphate; 5'-Adenylate; 5'-Adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; Adenosine-monophosphate; Adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside None None None 4.464 5.5175 1.329 6.549 3.363 7.452 2.942 1.779 4.118 346.1704822_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 4.229 6.889 6.002 4.313 5.711 5.645 3.572 5.0 4.477 4.862 5.491 4.244 4.529 5.5045 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 4.502 3.506 4.818 5.5605 3.991 4.514 4.1325 2.043 5.1835 3.216 7.22 2.5945 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 3.868 3.985 6.356 5.696 6.5355 5.673 5.924 3.906 5.319 4.7725 4.528 3.7475 2.9235 5.937 346.1889272_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 0.125 2.594 3.9405 3.146 6.241 0.001 3.648 3.9895 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 1.861 3.948 4.792 2.4535 2.972 4.03 2.109 2.245 2.621 346.2574743_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 4.642 2.367 6.8525 5.682 2.6425 2.05 4.766 4.208 5.004 4.0035 0.882 3.9585 4.621 4.613 4.1065 3.1785 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 4.029 4.441 1.864 4.204 7.245 347.1348773_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 5.272 3.246 4.866 5.424 3.6105 5.3125 4.8 6.008 6.0475 3.687 4.5745 3.059 5.76 2.526 3.942 347.1483148_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 2.571 1.697 4.357 3.89 4.796 2.717 4.5895 2.369 2.927 3.26 347.1574339_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 6.9 5.885 7.934 6.262 6.9825 7.452 7.5185 6.8165 5.979 7.75 7.251 5.6005 7.103 8.4485 6.1685 6.535 8.2675 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 5.6045 7.052 8.394 5.2675 5.047 6.474 7.365 6.622 4.7725 7.087 5.8995 4.582 7.1475 7.2265 7.304 6.6115 6.638 347.1597859_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 8.9875 9.0505 8.6625 7.824 9.683 8.958 9.091 8.8905 6.982 10.096 10.0205 7.765 10.01 10.1395 9.7805 8.8535 10.2425 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 5.189 6.1885 6.0905 5.9035 6.568 5.336 5.6955 5.7285 5.1875 5.978 6.424 4.6795 6.661 5.45 6.356 5.487 5.9 347.1892807_MZ C10H13N4O8P_circa Un 1.0 None None None None Provisional assignment. Inosinic acid or Inosine 2'-phosphate 2' Inosine monophosphate; 2'-IMP; Inosine 2'-monophosphate None None None 5.6755 5.952 7.611 4.629 4.431 4.9045 6.67 6.132 2.394 6.733 6.2345 3.225 5.4595 5.996 6.663 4.8505 6.4715 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 4.8535 2.851 8.1465 5.052 2.7325 6.1565 5.59 7.569 3.3615 2.4465 5.5695 6.112 4.56 6.242 5.257 347.1904643_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 5.51 4.484 6.572 5.249 5.7075 4.485 8.24 4.254 5.325 4.249 4.351 3.761 4.447 347.2091959_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 3.427 3.66 3.462 4.866 2.196 2.811 4.089 4.174 3.3705 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 6.4325 6.7995 8.1735 5.7745 6.203 4.629 7.038 5.3655 5.43 8.0085 6.138 2.4145 7.5355 7.265 7.306 7.029 5.7635 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 7.439 9.8495 8.342 6.3065 8.477 4.324 8.85 8.507 6.8895 10.15 8.4505 7.9685 9.4495 9.0255 9.6085 8.9235 9.128 347.2206811_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 8.2395 7.094 6.42 7.326 5.9565 5.177 6.119 6.524 7.681 7.019 8.978 4.9225 5.4655 3.281 7.789 5.023 7.376 347.2229383_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 11.0065 12.4965 11.462 11.294 11.437 9.6815 11.249 11.187 10.2985 12.7295 11.2225 10.724 12.006 11.905 11.8285 11.794 11.6785 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 4.973 4.6475 8.321 0.982 3.97 3.4725 7.9445 4.432 3.7095 5.7955 6.499 3.935 5.406 6.621 6.192 4.563 347.2417193_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 0.039 3.1445 0.474 1.159 2.333 0.155 1.2105 1.153 0.263 1.363 1.382 0.5745 2.649 347.2432311_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 1.952 0.741 0.686 0.5145 0.868 0.56 348.1442688_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 6.3775 6.6635 5.2165 6.677 4.47 7.0305 5.42 4.553 7.398 4.7195 3.191 7.0985 6.112 2.856 348.1853982_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 3.065 4.733 6.115 2.863 4.6835 4.1445 6.0545 3.4075 4.429 5.3355 4.972 3.4 4.687 5.5315 6.4435 4.5735 6.0805 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 0.003 2.093 0.913 0.563 0.01 2.459 349.1104030_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 3.554 5.037 5.101 2.04 6.858 5.082 4.271 1.358 4.649 5.2035 1.362 1.8715 4.4725 3.547 349.1661276_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 7.269 5.954 5.598 4.828 7.204 3.389 6.747 5.584 4.398 5.9145 7.331 1.465 5.5485 6.3485 5.2295 3.239 8.0315 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 7.5355 7.788 7.212 8.021 7.9235 6.456 6.4695 6.6985 7.577 7.5155 7.635 7.4085 7.101 6.852 7.5445 6.9355 7.268 349.2002023_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 1.8715 4.8655 3.089 2.425 2.146 5.902 6.101 5.6645 2.7895 5.11 4.8105 4.689 6.2145 5.949 5.7095 349.2007077_MZ C19H38O4 Un 1.0 None None None None Putative assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 4.368 5.757 2.007 3.784 5.883 4.18 5.3295 5.4835 4.642 7.2955 6.201 5.356 5.415 7.5005 5.7925 6.8865 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 3.0065 4.456 4.3795 1.74 4.692 2.7675 2.748 3.91 5.5455 4.7885 1.7185 3.3 3.863 7.845 2.758 3.696 349.2018159_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 1.914 2.028 2.551 4.066 1.9435 7.9135 2.356 4.306 3.999 2.558 349.2018567_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 2.626 5.629 4.7325 4.084 2.8915 7.3595 5.518 3.517 5.0465 7.025 3.088 4.4295 4.4645 8.192 5.1125 7.2975 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 3.346 4.4945 1.927 4.887 2.329 5.5415 3.713 4.094 6.779 4.4555 4.394 4.672 4.709 4.722 349.2021070_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 2.889 6.113 2.338 2.58 2.257 2.344 3.283 2.311 4.518 349.2021238_MZ C19H38O4 Un 1.0 None None None None Putative assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 4.471 5.1055 2.436 4.7155 4.034 3.81 4.7815 4.144 5.2125 4.664 3.225 5.2415 3.2985 7.0545 3.4825 4.143 349.2021761_MZ C19H38O4 Un 1.0 None None None None Putative assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 3.907 5.576 2.5335 4.619 4.889 3.371 4.6405 4.2805 2.8165 5.636 3.2565 4.8645 4.654 7.1375 5.544 6.064 349.2034558_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 5.225 2.194 6.228 349.2358094_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 7.7645 6.793 6.609 7.416 5.1985 5.1235 5.3255 6.7205 7.609 5.428 8.3045 6.3295 5.63 5.844 7.6705 5.81 7.079 349.2378028_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 2.79 3.633 0.439 4.658 3.289 2.855 4.043 1.41 1.505 2.911 3.214 3.5845 349.2387775_MZ C19H38O4 Un 1.0 None None None None Putative assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 6.3125 7.4745 4.423 2.413 4.2845 6.313 8.5805 5.6225 5.5085 4.097 6.0945 4.333 4.641 5.653 5.9835 7.6255 6.2395 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 3.979 4.632 4.3215 2.299 2.9345 8.795 3.537 3.6885 4.598 4.922 1.952 5.085 6.096 350.1094252_MZ C19H38O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride with formula C19H38O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Hexadecanoyl-rac-glycerol; 2-Palmitoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/16:0); MAG(16:0); MG(0:0/16:0); MG(16:0) None None None 6.0335 6.3 8.505 6.3375 5.416 9.7645 5.566 7.298 6.823 7.532 5.094 2.029 5.6345 2.403 7.7545 7.84 351.0582954_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 4.705 4.566 6.848 1.134 4.002 6.805 351.0854623_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 3.313 4.236 5.284 3.985 1.298 6.271 2.714 4.7455 2.694 351.0870874_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 4.23 6.3045 1.574 3.2305 6.353 0.014 4.112 3.299 3.974 8.6565 4.248 2.413 5.8625 1.1 3.8885 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 7.56 6.806 7.4985 6.8115 6.1295 6.6735 7.9165 6.4625 7.162 6.4245 8.714 6.4855 5.916 7.5 7.164 7.166 6.9895 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 6.119 8.1745 6.05 6.294 5.889 5.795 5.8915 6.271 5.052 6.242 6.9845 6.106 7.647 7.2455 8.737 7.835 7.8095 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 6.3385 7.1955 6.211 6.629 6.392 6.625 6.728 6.4895 6.178 6.65 7.383 5.526 7.4775 7.1795 7.894 7.922 8.1165 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 3.7345 3.171 3.859 2.9485 2.192 3.7655 4.022 2.842 2.936 2.497 2.118 3.525 4.3365 6.592 351.2175753_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 2.4005 4.9305 3.3405 8.647 3.924 3.269 5.1645 4.477 4.378 4.801 3.981 4.959 3.7715 5.6595 6.4415 7.8615 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 7.8825 2.629 3.589 1.6575 4.0675 1.5965 4.19 4.1915 4.858 7.115 351.2435542_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 0.082 0.261 5.8355 0.125 1.1865 1.672 0.913 2.99 351.2519954_MZ C21H36O4 Un 1.0 None None None None Monoglyceride with formula C21H36O4 1-Monoacylglyceride; 1-Monoacylglycerol; 2-(6Z; 9Z; 12Z-Octadecatrienoyl)-rac-glycerol; 2-g-Linolenoyl-glycerol; 2-gamma-Linolenoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/18:3); MAG(0:0/18:3n6); MAG(0:0/18:3w6); MAG(18:3); MG(0:0/18:3); MG(0:0/18:3n6); MG(0:0/18:3w6); MG(18:3) None None None 6.2945 7.03 5.5315 6.018 5.3305 5.4665 5.7275 5.27 6.1735 4.966 7.1625 5.484 4.55 5.9555 6.8965 5.0625 5.439 352.1251249_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 3.169 8.1815 6.598 3.756 9.2975 3.5325 8.088 5.286 7.871 8.879 8.335 7.779 352.1513852_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 4.742 6.041 5.4945 4.026 4.3315 2.0 6.965 6.5675 2.558 4.5645 4.1845 4.1415 5.2065 4.634 3.551 352.1986418_MZ C20H19NO5 Un 1.0 None None None None Putative assignment. Protopine is a benzylisoquinoline alkaloid occurring in opium poppies and other plants of the family papaveraceae. It has been found to inhibit histamine H1 receptors and platelet aggregation, and acts as an opioid analgesic. Biflorine; Corydinine; Fumarine; Hypercorine; Macleyine; Protopin None None None 5.134 8.908 3.191 3.378 2.942 2.741 2.391 6.765 4.491 3.158 2.128 5.637 2.778 5.7515 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 5.256 4.266 1.541 1.256 4.096 4.692 4.916 2.829 3.6095 4.1095 1.6425 7.604 4.458 1.569 353.1020621_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 4.107 4.8495 3.8625 10.7835 8.5115 5.7905 7.3285 7.178 0.344 6.0805 7.731 4.284 8.067 5.37 6.1325 4.807 8.3665 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 8.0425 10.0155 7.4615 8.632 9.4235 7.175 8.8575 7.115 6.8965 7.1205 10.6575 7.301 8.624 7.3345 9.851 8.1905 8.044 353.1829741_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 2.712 5.314 4.633 5.863 4.93 4.406 5.0205 4.862 4.822 4.215 3.8395 6.331 4.2645 3.505 353.2266349_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 6.1045 4.8015 5.3635 4.99 5.829 6.9635 5.7105 6.1525 4.54 6.0015 5.5765 5.229 5.646 5.9345 5.2145 5.64 6.166 353.2351267_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 1.364 0.388 0.711 4.0815 1.8395 3.794 2.02 0.798 0.049 2.816 2.7815 2.0785 0.011 2.9495 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 10.5665 10.226 10.483 10.8895 9.7065 11.008 9.7085 10.525 10.7995 11.3435 10.123 10.585 9.7505 11.012 10.1955 10.3855 11.035 353.2415371_MZ C9H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-]. 2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate None None None 9.798 9.9975 8.589 10.1825 9.372 11.0885 9.6675 10.4455 10.2705 10.427 9.5405 9.531 9.723 10.0495 9.441 10.1535 10.172 353.2419702_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 10.348 9.545 9.439 9.9435 9.407 10.7265 8.259 10.2555 10.708 9.85 10.4345 9.6585 10.199 10.8245 9.1415 9.8795 10.4295 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 3.881 4.416 3.3075 6.4245 3.0565 6.8295 6.1115 6.3295 1.8 5.747 4.3095 4.3935 5.342 7.524 2.7435 4.9985 6.9235 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 10.007 9.57 7.4485 8.3805 8.617 11.532 10.102 10.5285 8.2735 9.242 8.5855 8.7205 7.9235 8.1535 8.6755 9.477 9.892 354.0289260_MZ C9H14N5O7P Un 1.0 None None None None Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-]. 2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate None None None 6.3485 3.963 3.456 4.111 5.977 6.268 3.514 5.799 6.1345 5.6695 355.0695330_MZ C9H14N5O7P_circa Un 1.0 None None None None Provisional assignment. Dihydroneopterin phosphate is involved in the folate biosynthesis pathway. Dihydroneopterin phosphate is produced from 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine. triphosphate by [E3.6.1.-]. Dihydroneopterin phosphate is then converted to Dihydroneopterin by [E3.6.1.-]. 2-Amino-4-hydroxy-6-(erythro-1; 2; 3-trihydroxypropyl)dihydropteridine phosphate None None None 0.034 0.581 0.514 0.286 0.465 0.039 1.141 1.226 0.321 0.113 2.007 355.1237039_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 5.3495 5.209 5.3765 2.921 4.84 5.553 6.913 5.91 2.9935 4.412 4.6195 6.2855 4.633 4.1685 355.1360274_MZ C11H19N3O7S_circa Un 1.0 None None None None Provisional assignment. S-Hydroxymethylglutathione is a critical component of the binding site for activating fatty acids in glutathione-dependent formaldehyde dehydrogenase activity. (OMIM 103710). formaldehyde dehydrogenase (FDH; EC 1.2.1.1), a widely occurring enzyme catalyzes the oxidation of S-hydroxymethylglutathione into S-formylglutathione in the presence of NAD (PubMed ID 2806555). S-Hydroxymethyl-glutathione None None None 5.1095 4.882 5.014 4.585 6.5795 6.436 6.5035 4.819 3.936 5.707 5.067 5.3355 5.263 4.129 6.538 6.3935 4.602 355.1520336_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 3.009 5.232 6.025 3.185 6.403 3.892 4.046 3.125 5.437 5.6 2.7585 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 7.855 8.4055 6.697 7.5735 6.36 6.393 6.001 7.53 8.617 5.173 8.0345 6.416 5.8225 6.675 8.4105 5.956 6.6805 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 4.8515 4.7825 5.1715 3.795 4.92 5.4325 4.336 4.0565 3.689 5.221 5.283 4.7035 5.041 3.8075 5.6935 5.1195 4.6785 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 2.852 4.049 3.677 3.98 5.239 3.8045 3.734 4.449 4.148 3.1685 4.1635 1.534 4.0755 5.1645 3.623 2.8335 4.2935 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 6.1845 6.3855 6.343 6.533 5.8575 6.0985 5.056 5.6015 5.5365 6.243 5.4615 5.396 5.8615 6.347 5.693 6.0405 5.7865 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 4.016 3.2745 3.756 3.4805 3.095 4.5265 3.6805 3.779 3.7085 4.1325 4.3145 3.56 3.4785 4.2555 3.386 3.118 355.2548171_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 12.3305 11.6775 11.385 13.2375 11.1405 11.257 10.1765 11.489 12.8155 12.03 11.2445 12.578 11.674 12.9535 10.625 11.4275 12.4655 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 7.205 7.089 6.169 6.1775 5.9245 8.0565 6.5185 6.9925 6.7225 6.895 6.1865 3.902 6.2235 6.42 5.2515 6.7685 7.931 355.2591401_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 10.6995 10.0945 10.1605 10.706 9.842 10.8595 8.511 9.9655 11.1015 9.908 10.232 9.549 10.064 11.962 8.9705 10.056 11.599 355.3217099_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 9.433 9.991 7.229 6.6875 7.7355 6.6255 7.6875 7.789 7.316 8.53 10.744 7.9045 5.505 7.629 8.115 7.715 8.2705 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 0.033 4.715 4.349 6.552 2.8445 6.7775 4.568 3.701 4.916 6.131 5.283 3.74 4.55 356.1461720_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 1.783 0.865 2.603 6.157 356.1520993_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 5.04 4.674 7.964 7.343 3.605 7.6065 7.039 3.802 5.099 4.8965 5.35 4.695 6.0155 4.1405 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 3.207 2.405 1.964 3.4475 3.493 2.1 3.238 3.109 2.951 356.2147298_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 4.7935 6.5305 4.2415 7.4235 4.745 7.374 6.081 5.423 6.987 6.9175 0.425 4.167 4.486 6.6365 6.4265 2.384 6.1495 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 7.3165 4.881 6.28 6.1435 5.2055 7.0775 6.911 6.8955 6.7635 2.906 8.1665 4.966 5.8885 6.2765 4.65 5.874 357.0799767_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 4.259 5.068 9.5955 8.0865 8.501 6.3585 4.9505 7.082 7.589 5.2615 7.0325 5.6165 2.632 6.681 4.431 4.029 357.1015441_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 3.188 4.41 5.482 2.8075 4.087 5.336 357.1611323_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 4.4925 4.554 4.721 2.3075 4.3005 4.484 3.793 3.515 4.62 4.383 5.463 5.1775 2.137 357.1611728_MZ C21H26O5 Un 1.0 None None None None Malabaricone C is an antimicrobial resorcinol found in nutmeg, the dried seed covers of Myristica fragrans and Myristica malabarica (rampatri). This Compound exhibits strong antifungal and antibacterial activity. (PMID 1955885, 10501006). Malabaricone C a diarylnonanoid, shows strong scavenging activity. (PMID 16104820). Malabaricone c None None None 6.0835 5.9735 7.348 5.5195 7.4895 6.831 7.6315 5.784 6.486 8.062 5.564 4.3465 7.585 7.3285 7.5605 7.3585 8.032 357.1748139_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 8.4265 3.183 7.646 5.955 5.119 7.159 6.702 6.061 7.0505 6.794 6.821 6.1085 4.9205 8.8025 7.1575 6.367 6.57 357.2344946_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 7.572 6.003 7.55 6.1185 7.744 9.5325 8.7245 8.3755 7.859 8.2095 8.4 5.9235 7.326 8.304 8.135 8.3935 9.346 357.2404464_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 11.7315 10.5205 11.5855 9.8685 10.176 12.231 10.2415 11.749 11.7165 10.0355 10.8 9.6575 9.588 11.226 11.26 11.519 11.711 358.1167487_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 3.358 7.4495 5.376 4.316 3.673 8.183 5.7015 6.7705 5.743 5.023 6.069 3.327 7.508 4.212 6.0705 5.829 358.1314243_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 7.492 5.3 7.659 7.579 7.72 6.704 9.7665 7.7395 7.5505 7.672 7.982 8.309 7.2555 6.108 6.8055 6.999 7.566 358.1907875_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 3.096 6.0235 4.374 3.3 4.235 4.202 7.843 3.9655 4.233 2.239 4.993 3.727 3.099 358.1986861_MZ C21H27O5 Un 1.0 None None None None 19-hydroxydeoxycorticosterone (19,21-dihydroxy-4-pregnen-3,20-dione), 19-oxo-deoxycorticosterone (21-hydroxy-4-pregnen-3,19,20-trione), and 19-oic-deoxycorticosterone (19-oic-21-hydroxy-4-pregnen-3,20-dione)are formed from precursor deoxycorticosterone by adrenal glands obtained from intact rats and from rats undergoing adrenal regeneration.rat adrenals have the enzymes required to convert deoxycorticosterone to 19-hydroxydeoxycorticosterone, 19-oxo-deoxycorticosterone, and 19-oic-deoxycorticosterone; however, rat adrenals do not convert deoxycorticosterone or any of the oxygenated metabolites to 19-nor-deoxycorticosterone (21-hydroxy-19-nor-4-pregnen-3,20-dione). It is possible, however, that 19-nor-deoxycorticosterone is formed at peripheral sites from the oxygenated deoxycorticosterone precursors. 21-Hydroxy-3; 20-dioxopregn-4-en-19-oate; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid anion None None None 8.185 6.757 5.647 5.093 5.915 8.491 4.958 5.666 6.744 6.152 358.1987932_MZ C21H27O5 Un 1.0 None None None None 19-hydroxydeoxycorticosterone (19,21-dihydroxy-4-pregnen-3,20-dione), 19-oxo-deoxycorticosterone (21-hydroxy-4-pregnen-3,19,20-trione), and 19-oic-deoxycorticosterone (19-oic-21-hydroxy-4-pregnen-3,20-dione)are formed from precursor deoxycorticosterone by adrenal glands obtained from intact rats and from rats undergoing adrenal regeneration.rat adrenals have the enzymes required to convert deoxycorticosterone to 19-hydroxydeoxycorticosterone, 19-oxo-deoxycorticosterone, and 19-oic-deoxycorticosterone; however, rat adrenals do not convert deoxycorticosterone or any of the oxygenated metabolites to 19-nor-deoxycorticosterone (21-hydroxy-19-nor-4-pregnen-3,20-dione). It is possible, however, that 19-nor-deoxycorticosterone is formed at peripheral sites from the oxygenated deoxycorticosterone precursors. 21-Hydroxy-3; 20-dioxopregn-4-en-19-oate; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid; 21-Hydroxy-3; 20-dioxopregn-4-en-19-oic acid anion None None None 7.882 4.216 5.68 2.76 3.342 5.4595 6.35 5.8025 2.176 6.426 6.6505 358.1989600_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 5.972 4.208 4.289 6.438 1.751 0.983 6.203 2.9595 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 8.147 8.4945 8.9955 7.9785 8.7545 10.2445 9.7015 9.2795 7.592 9.5495 9.9665 6.5525 8.8615 9.3625 8.432 9.718 9.9795 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 3.0755 3.709 1.9845 5.106 5.246 3.6615 4.256 6.36 2.585 1.835 1.838 4.549 4.4535 3.283 358.9959037_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 7.135 6.1665 6.863 6.1925 6.8655 5.1245 5.935 6.8175 5.845 6.5535 6.782 6.0815 7.3465 4.447 6.329 7.0455 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 6.7315 7.5745 6.0315 5.5785 7.53 6.32 7.302 6.677 6.09 7.3205 7.795 5.593 7.802 7.497 8.0705 7.5265 8.0235 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 4.135 4.997 4.933 7.004 6.481 5.992 4.559 4.581 6.038 4.7805 4.787 4.937 4.391 4.348 1.373 4.6475 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 6.047 5.644 5.847 5.3245 6.13 5.5335 5.711 5.036 4.072 6.488 4.233 6.065 5.383 6.258 359.1899049_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 14.057 8.8035 13.6135 10.9925 10.133 12.7535 12.1495 10.2535 11.5215 11.444 12.3085 12.3075 11.146 12.545 12.0735 12.27 12.1315 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 4.868 4.979 4.889 3.837 4.6485 4.304 4.7135 3.3285 2.172 5.33 4.0955 4.716 4.7825 359.2554293_MZ C15H31N6O4_circa Un 1.0 None None None None Provisional assignment. Kinetensin 1-3 is a fraction of Kinetensin with only Ile-Ala-Arg peptide chain. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator. KT(1-3) None None None 9.498 8.5085 8.396 7.814 8.8775 11.057 9.6205 10.1135 9.1195 9.7255 9.648 8.9735 8.3875 10.247 9.2 9.343 10.3365 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 10.721 9.9675 9.379 9.135 9.8955 11.273 10.7695 10.994 9.993 9.945 10.7675 10.346 9.2015 10.5335 10.126 10.692 10.9005 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 5.0155 7.061 2.871 5.75 4.314 7.009 7.511 4.729 2.496 5.216 4.8015 2.905 6.393 3.911 2.964 360.2119097_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 5.115 1.238 5.344 5.795 3.729 4.0785 7.054 3.68 4.311 5.632 2.152 6.762 360.2215353_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 9.142 10.0235 9.4485 9.833 9.279 10.8075 9.979 9.7805 9.4535 9.6995 10.84 8.3565 9.1885 9.2915 9.399 10.393 9.5765 361.0891188_MZ C21H30O5_circa Un 1.0 None None None None Provisional assignment. Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid None None None 5.8895 6.797 6.644 6.828 7.123 3.035 6.12 7.0135 6.759 6.336 4.88 7.5565 6.7865 4.378 0.413 361.1069299_MZ C21H30O5 Un 1.0 None None None None Putative assignment. Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid None None None 5.9155 4.924 5.252 4.9295 3.5735 4.604 5.6945 4.278 5.08 4.8485 6.7355 5.0935 3.757 5.68 5.083 4.7295 4.9255 361.1071264_MZ C21H30O5 Un 1.0 None None None None Putative assignment. Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid None None None 5.652 4.2705 4.583 4.643 3.6025 4.3625 4.954 3.8285 4.452 4.4215 6.1085 4.6885 3.069 5.407 3.804 4.6015 4.524 361.1658893_MZ C21H30O5 Un 1.0 None None None None Putative assignment. Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid None None None 8.3195 8.222 7.549 8.188 7.876 7.8395 7.2425 7.745 8.107 8.128 7.8655 7.62 7.675 7.8655 8.149 7.888 8.0465 361.1717092_MZ C21H30O5 Un 1.0 None None None None Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid None None None 8.6925 9.003 8.2595 8.717 8.3375 8.934 8.4025 8.4575 8.624 8.509 9.005 7.445 8.2325 8.572 8.5485 8.876 8.6715 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 5.351 4.797 3.399 3.554 5.377 3.884 3.15 4.628 3.559 3.129 361.2229750_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 2.35 5.307 4.152 1.659 5.366 4.2005 6.133 3.9695 6.5185 2.781 3.4585 3.703 5.4035 4.489 4.196 361.2314171_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 4.144 1.961 2.5 2.8205 1.873 5.17 0.382 6.386 361.2330374_MZ C21H30O5 Un 1.0 None None None None Cortisol or 18-Hydroxycorticosterone or 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione 11-beta-Hydrocortisone; 11-beta-Hydroxycortisone; 11-Hydrocortisone; 11a-Hydroxycorticosterone; 11alpha-Hydroxycorticosterone; 11b; 17; 21-Trihydroxyprogesterone; 11b-Hydrocortisone; 11b-Hydroxycortisone; 11beta; 17; 21-Trihydroxyprogesterone; 11beta-Hydrocortisone; 11beta-Hydroxycortisone; 17-Hydroxycorticosterone; 17a-Hydroxycorticosterone; 17alpha-Hydroxycorticosterone; 4-Pregnene-11alpha; 21-triol 3; 20-dione; 4-Pregnene-11b; 17a; 21-triol-3; 20-dione; Acticort; Aeroseb HC; Aeroseb-HC; Ala-Cort; Ala-Scalp; Alacort; Algicirtis; Alphaderm; Amberin; Anflam; Anti-inflammatory hormone; Aquacort; Aquanil HC; Barseb HC; Basan-Corti; CaldeCORT Spray; Cetacort; Chronocort; Clear aid None None None 8.846 8.297 7.289 4.387 7.9625 10.116 9.189 9.2545 5.1075 8.641 8.0125 5.752 7.2135 6.881 8.4095 9.228 9.307 361.2365925_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 4.2885 1.0625 0.038 0.21 0.099 1.56 1.3735 6.0645 1.0395 3.748 0.4635 0.02 362.0707605_MZ C10H14N5O8P Un 1.0 None None None None Guanosine monophosphate or 8-Oxo-dGMP 5'-GMP; E 626; GMP; Guanidine monophosphate; Guanosine 5'-monophosphate; Guanosine 5'-phosphate; Guanosine 5'-phosphorate; Guanosine 5'-phosphoric acid; Guanosine monophosphate; Guanosine-5'-monophosphate; Guanosine-5'-phosphate; Guanosine-phosphate; Guanylate; Guanylic acid None None None 6.926 2.7735 5.801 10.615 2.733 5.682 1.2295 3.4535 1.526 362.1635008_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 3.5835 6.103 5.465 7.111 4.52 4.618 5.226 5.26 5.0635 6.459 6.2645 5.5775 4.3905 3.589 5.8305 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 4.756 5.731 4.006 3.831 2.371 4.3325 4.202 6.084 6.163 3.6 7.0035 4.786 5.0665 6.479 362.2044293_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 7.584 8.141 5.678 2.27 3.36 2.247 8.606 6.8595 3.827 6.1575 4.518 3.694 3.889 6.769 6.4245 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 3.121 6.06 2.121 2.945 4.9785 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 6.94 3.905 5.88 4.406 7.439 5.4715 5.779 4.0285 4.604 6.991 5.922 3.538 4.3425 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 3.503 2.388 3.341 3.461 3.7385 1.631 1.818 1.975 1.911 2.346 1.772 363.1531013_MZ C20H28O6 Un 1.0 None None None None 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 5.336 5.2115 4.332 5.647 4.213 5.059 4.9915 5.3455 4.557 4.784 4.7525 4.926 5.688 363.1544134_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 2.642 4.621 7.2445 5.5065 4.402 7.1775 4.9465 5.17 7.609 6.727 6.1585 7.132 4.608 5.323 5.946 363.2094720_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 6.566 7.4235 7.254 6.914 6.5975 6.055 7.346 6.34 6.4715 8.303 7.0355 4.9605 7.1875 7.4925 8.2385 6.495 8.052 363.2160264_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 5.1785 4.7935 9.2465 4.0575 3.926 4.684 7.5135 5.7445 2.317 5.6065 4.697 4.21 5.4535 5.4045 6.5985 5.706 4.11 363.2181515_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 5.507 2.846 2.1965 0.625 4.7635 1.592 1.303 3.819 2.843 1.634 1.248 7.785 7.002 3.123 7.612 363.2185647_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 6.607 6.745 5.027 2.884 5.2455 5.023 8.6775 5.9775 4.737 6.885 8.1545 3.197 6.281 7.1975 8.514 6.9005 7.013 363.2222937_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 4.113 2.128 4.6195 5.047 1.373 5.576 3.234 3.2525 6.0005 3.4035 3.103 5.651 3.163 3.566 363.2260069_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 4.884 6.311 5.856 4.959 6.599 7.112 6.62 6.525 5.5875 4.785 5.5555 4.854 6.115 6.371 7.1805 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 10.5065 9.9935 8.7205 6.125 9.6975 12.227 10.7945 11.016 6.295 10.1725 9.835 8.7245 8.436 9.2365 9.838 10.1925 10.661 363.2536638_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 6.1595 4.5045 3.6665 1.71 5.608 6.3035 5.076 5.3415 3.667 4.949 6.1705 3.107 4.547 4.4305 6.695 7.5355 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 7.264 2.309 5.4 5.464 9.825 3.2885 364.0871932_MZ C20H28O6_circa Un 1.0 None None None None Provisional assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 2.1205 0.804 2.531 1.4995 8.4805 0.514 0.207 0.055 364.1249050_MZ C20H28O6_circa Un 1.0 None None None None Provisional assignment. 12-oxo-10,11-dihydro-20-COOH-LTB4 is formed when leukotriene B4 (LTB4) is metabolized by beta-oxidation. LTB4 is the major metabolite in neutrophil polymorphonuclear leukocytes. Leukotrienes are metabolites of arachidonic acid derived from the action of 5-LO (5-lipoxygenase). The immediate product of 5-LO is LTA4 (leukotriene A4), which is enzymatically converted into either LTB4 (leukotriene B4) by LTA4 hydrolase or LTC4 (leukotriene C4) by LTC4 synthase. The regulation of leukotriene production occurs at various levels, including expression of 5-LO, translocation of 5-LO to the perinuclear region and phosphorylation to either enhance or inhibit the activity of 5-LO. Biologically active LTB4 is metabolized by w-oxidation carried out by specific cytochrome P450s (CYP4F) followed by beta-oxidation from the w-carboxy position and after CoA ester formation. (PMID: 8632343, 9667737). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioate; (5S)-hydroxy-12-oxo-(6Z; 8E; 14Z)-eicosatrienedioic acid; 12-Oxo-10; 11-dihydro-20-carboxy-LTB(; 4) None None None 3.047 7.208 3.669 3.4715 4.3395 3.3325 3.78 4.831 1.456 4.622 4.1875 3.393 364.1249294_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 4.26 4.2335 4.579 4.5095 4.522 8.2005 3.449 1.974 4.492 4.215 3.407 1.775 3.8 3.38 6.163 364.1854261_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 0.809 4.687 0.617 0.228 0.985 0.372 3.875 6.104 0.6925 3.903 2.6435 0.1 3.956 365.1051443_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 4.514 4.708 6.407 3.578 2.224 3.7105 5.773 2.9295 3.43 4.213 4.665 4.6 4.253 365.1362431_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 4.929 5.395 5.5165 6.388 5.5405 7.038 5.184 5.3385 4.641 3.225 7.747 4.4315 3.435 4.7575 4.4595 3.7405 365.1966988_MZ C20H30O6 Un 1.0 None None None None 20-Carboxyleukotriene B4 or 20-COOH-10,11-dihydro-LTB4 (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioate; (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioic acid; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioate; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioic acid; 20-Carboxy-leukotriene- B4; 20-Carboxy-LTB4; 20-Carboxyleukotriene B4; 20-COOH-Leukotriene B4; 20-COOH-LTB4; 20-Hydroxy-20-oxo-leukotriene B4; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoate; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoic acid; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioate; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioic acid; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioate; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioic acid None None None 3.692 3.784 1.951 2.9315 2.109 3.808 2.9325 4.7035 3.087 4.947 4.905 4.886 4.5665 4.828 365.1969504_MZ C20H30O6 Un 1.0 None None None None 20-Carboxyleukotriene B4 or 20-COOH-10,11-dihydro-LTB4 (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioate; (5S; 6Z; 8E; 10E; 12R; 14Z)-5; 12-dihydroxyicosa-6; 8; 10; 14-tetraenedioic acid; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioate; (S-(R*; S*-(E; Z; E; Z)))-5; 12-dihydroxy-6; 8; 10; 14-Eicosatetraenedioic acid; 20-Carboxy-leukotriene- B4; 20-Carboxy-LTB4; 20-Carboxyleukotriene B4; 20-COOH-Leukotriene B4; 20-COOH-LTB4; 20-Hydroxy-20-oxo-leukotriene B4; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoate; 5(S); 12(R)-Dihydroxy-20-carboxy-6; 8; 10; 14-eicosatetraenoic acid; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioate; 5; 12-Dihydroxy-delta5; 8; 11; 14-eicosapolyendioic acid; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioate; 5S; 12R-Dihydroxy-6Z; 8E; 10E; 14Z-eicosatetraene-1; 20-dioic acid None None None 4.777 5.0125 4.3535 4.4005 4.342 3.8205 5.162 5.274 2.214 5.9175 4.6795 3.732 5.8275 4.3215 6.0605 5.7685 5.827 365.1974879_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 3.7815 6.216 7.0105 5.185 6.1645 2.247 6.7765 5.007 2.781 7.0975 5.264 4.4475 6.629 4.5355 6.173 5.2765 6.845 365.2114175_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 6.6065 7.7475 8.0775 7.0455 7.6 8.129 8.418 7.85 5.955 9.0855 7.3385 6.789 8.599 7.421 8.4645 8.482 7.9145 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 6.495 5.436 0.391 4.467 0.954 8.8675 5.342 3.796 6.0355 3.588 5.1815 7.6465 4.64 8.058 365.2308141_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 6.3 4.691 9.3 3.8725 3.323 7.8815 4.163 2.631 5.2725 5.351 2.462 5.3765 7.5715 6.531 6.891 4.861 365.2314744_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 6.0085 5.5205 3.333 5.1165 6.4535 6.4965 1.426 1.944 4.09 7.024 0.283 2.067 365.2314926_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 3.2615 4.5925 5.0775 0.049 3.668 0.867 7.068 5.149 1.782 4.907 3.307 3.737 4.019 5.5375 4.8505 2.927 365.2316719_MZ C21H34O5 Un 1.0 None None None None 3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone 2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol None None None 7.0915 7.75 6.9235 2.129 6.581 5.1795 9.5305 7.931 5.048 7.3605 8.731 3.3615 6.881 7.295 8.765 7.4245 6.8345 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 4.1105 4.5765 6.4965 1.576 4.659 6.6915 5.289 2.6 4.5175 5.683 1.933 4.6005 4.631 6.81 5.024 2.977 365.2322895_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 6.2055 6.27 6.819 2.723 4.025 3.788 9.0245 5.2585 1.7935 6.481 7.019 4.274 5.427 6.9575 8.0385 6.4825 7.4295 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 8.511 8.8725 8.037 4.47 7.3785 8.5735 10.6015 9.6175 7.133 10.3235 9.144 6.827 8.544 10.054 11.1185 9.0795 7.8245 365.2324012_MZ C21H34O5 Un 1.0 None None None None 3b-Allotetrahydrocortisol or 5a-Tetrahydrocortisol or Tetrahydrocortisol or Cortolone or Beta-Cortolone 2-Hydroxy-1-(3; 11; 17-trihydroxy-10; 13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-etha; 3a; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17; 21-Tetrahydroxy-5b-pregnan-20-one; 3b; 11b; 17a; 21-Tetrahydroxy-5b-pregnan-20-on; 5b-Tetrahydrocortisol; Dihydrocortison; Tetrahydro-cortisol; Tetrahydrocortisol; Urocortisol None None None 3.626 5.562 5.086 1.907 2.5095 0.998 4.273 3.798 1.549 365.2324874_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 7.1535 8.961 7.717 5.9485 7.1495 4.723 10.011 7.201 6.77 8.468 8.2345 6.019 7.016 7.47 10.4805 8.944 6.5515 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 4.858 7.85 5.0155 4.295 5.699 9.679 6.2115 5.588 5.446 6.5005 4.502 6.232 6.215 7.141 7.7105 2.667 366.1046738_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 2.781 4.041 3.6665 3.147 7.2705 3.875 3.763 2.673 3.673 3.3155 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 4.161 8.069 0.75 1.618 1.048 6.34 4.341 0.79 4.566 367.0971700_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 3.3335 4.808 4.1425 2.2905 6.7775 3.585 2.6805 2.294 4.5065 4.1535 0.333 8.042 7.226 3.082 367.0972485_MZ C15H16N4O6 Un 1.0 None None None None Riboflavin reduced is an intermediate in the metabolism of Porphyrin and chlorophyll. It is a substrate for Flavin reductase. 4a; 5-Dihydroriboflavin; 4a; 5-Dihydroriboflavine; 7; 8-Dimethyl-10-(D-ribo-2; 3; 4; 5-tetrahydroxypentyl)-4a; 5-dihydroisoalloxazine; 7; 8-Dimethyl-10-(D-ribo-2; 3; 4; 5-tetrahydroxypentyl)-5; 10-dihydrobenzo[g]pteridine-2; 4(3H; 4aH)-dione; Reduced riboflavin None None None 2.335 3.456 7.179 3.656 1.875 3.734 3.08 1.734 2.36 4.36 367.2020469_MZ C20H32O6 Un 1.0 None None None None 19-Hydroxy-PGE2 or 6,15-Diketo,13,14-dihydro-PGF1a or Prostaglandin G2 or 20-Hydroxy-PGE2 or 6-Ketoprostaglandin E1 or 11-Dehydro-thromboxane B2 or Thromboxane B3 or 5(6)-Epoxy Prostaglandin E1 19(R)-Hydroxy-PGE2; 19(R)-Hydroxy-Prostaglandin E2; 19R-19-Hydroxy PGE-2; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoate; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoic acid; Eganoprost None None None 4.261 4.729 3.873 4.948 4.623 6.365 5.0495 5.525 3.0535 5.028 2.874 6.1 5.3785 4.559 5.1015 4.26 5.4305 367.2084237_MZ C20H32O6 Un 1.0 None None None None 19-Hydroxy-PGE2 or 6,15-Diketo,13,14-dihydro-PGF1a or Prostaglandin G2 or 20-Hydroxy-PGE2 or 6-Ketoprostaglandin E1 or 11-Dehydro-thromboxane B2 or Thromboxane B3 or 5(6)-Epoxy Prostaglandin E1 19(R)-Hydroxy-PGE2; 19(R)-Hydroxy-Prostaglandin E2; 19R-19-Hydroxy PGE-2; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoate; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoic acid; Eganoprost None None None 11.0495 10.0185 11.4645 9.535 10.609 10.9385 11.014 10.248 9.83 11.511 11.157 9.8725 11.197 10.8255 11.245 10.8225 11.498 367.2114640_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 0.5405 2.239 3.4575 1.588 367.2459616_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 5.1485 2.685 5.1355 1.803 1.004 4.811 5.3815 0.068 6.069 4.875 5.388 367.2463771_MZ C20H32O6 Un 1.0 None None None None 19-Hydroxy-PGE2 or 6,15-Diketo,13,14-dihydro-PGF1a or Prostaglandin G2 or 20-Hydroxy-PGE2 or 6-Ketoprostaglandin E1 or 11-Dehydro-thromboxane B2 or Thromboxane B3 or 5(6)-Epoxy Prostaglandin E1 19(R)-Hydroxy-PGE2; 19(R)-Hydroxy-Prostaglandin E2; 19R-19-Hydroxy PGE-2; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoate; 9-Oxo-11R; 15S; 19R-trihydroxy-5Z; 13E-prostadienoic acid; Eganoprost None None None 2.546 4.8635 3.163 4.938 4.5805 4.153 4.731 5.22 6.161 8.7115 4.389 4.688 5.4655 8.022 1.88 369.1013369_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 4.77 6.105 4.6675 4.618 4.9725 4.9925 6.319 5.275 4.346 4.9755 5.821 4.814 6.076 3.636 5.0725 5.573 2.756 369.1125849_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 9.657 12.121 10.4745 10.5045 12.239 9.9585 10.46 10.5965 9.7905 9.15 12.3665 9.7725 10.911 8.844 13.326 11.6985 10.424 369.1740787_MZ C20H30O5 Un 1.0 None None None None 8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1 (-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3 None None None 6.8205 3.063 4.781 1.311 369.1781059_MZ C20H30O5 Un 1.0 None None None None 8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1 (-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3 None None None 1.967 4.471 3.895 6.5645 3.9335 3.128 2.5355 3.069 4.5745 1.587 4.316 4.375 369.2219518_MZ C20H30O5 Un 1.0 None None None None 8-iso-15-keto-PGE2 or Prostaglandin E3 or Prostaglandin D3 or 15-Keto-prostaglandin E2 or Resolvin E1 (-)-prostaglandin E3; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoate; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid; 7-[3-Hydroxy-2-(3-hydroxy-1; 5-octadienyl)-5-oxocyclopentyl]-5-Heptenoic acid stereoisomer; PGE3; Prostaglandin E3 None None None 9.173 7.863 9.452 7.363 8.529 9.509 9.515 8.7515 8.0095 9.659 9.8775 8.307 9.344 9.655 8.9645 9.021 10.482 369.2252224_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 8.853 8.1595 8.3225 8.6875 8.252 9.803 8.7875 9.1785 8.743 9.356 9.3515 7.662 8.769 8.8645 8.658 9.0865 9.5595 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 10.3005 9.9525 9.967 10.0725 9.8475 10.642 9.4095 10.148 10.342 10.6485 10.3945 10.1635 10.408 10.693 10.1995 10.392 10.6435 369.3005499_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 4.88 4.418 2.729 2.266 2.325 7.634 4.6245 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 2.524 2.97 3.599 3.625 2.896 0.069 1.605 5.035 0.3495 3.152 1.8535 0.729 370.1173772_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 4.117 2.368 3.246 3.378 4.8595 3.216 2.989 4.7325 4.469 2.922 370.1959385_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 2.838 5.34 6.007 3.835 4.795 2.219 3.8065 5.4515 4.301 7.54 3.766 4.319 370.2332055_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 6.244 4.485 5.329 5.893 5.8915 5.5205 5.17 4.224 6.491 4.184 6.1325 7.996 6.313 1.693 371.0834603_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 6.717 4.846 4.6625 0.161 3.1905 3.115 3.5015 5.0045 4.457 3.2995 1.641 4.75 4.8055 3.4485 8.3975 6.1185 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 1.8625 1.432 0.6265 1.1265 1.334 1.2725 0.025 0.787 1.8635 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 2.582 7.665 7.6285 5.962 6.152 8.833 8.2875 7.1865 5.818 5.511 3.694 8.12 5.275 1.3205 9.3575 4.85 3.7645 371.1322134_MZ C16H13ClO7 Un 1.0 None None None None Putative assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406). 3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride None None None 6.8775 10.215 8.188 8.7795 9.486 8.0675 7.224 8.154 7.8 7.743 8.956 8.339 8.7615 5.1985 9.913 9.209 7.473 371.1545795_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 4.942 4.258 5.774 4.63 6.2795 6.8935 6.9225 5.11 5.1025 6.176 6.5115 6.119 5.7 5.427 6.5015 6.1335 5.8185 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 6.27 5.8255 5.798 4.557 5.9815 6.033 4.753 6.352 5.2985 5.2285 5.547 4.9335 2.992 7.5785 4.7485 5.0065 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 4.885 4.981 4.1745 6.239 4.734 4.6275 5.218 4.417 4.4525 4.8965 5.248 3.611 5.0075 3.91 5.8585 3.913 5.4925 371.2475640_MZ C16H13ClO7_circa Un 1.0 None None None None Provisional assignment. Petunidin is an anthocyanin. Anthocyanins are water soluble pigments belonging to the flavonoids compound family involved in nature in a wide range of functions such as flowers, fruits, and seeds pigmentation to attract pollinators, to disperse seeds, to protect against UV light damage, and in plant defense to protect against pathogen attack. Because anthocyanins impart much of the color and flavor of fruits and vegetables, they are usually components of the human diet and are not only considered exclusively as food products but also as therapeutic agents; in fact, anthocyanins have been suggested to protect against oxidative stress, coronary heart diseases, certain cancers, and other age-related diseases. At least part of these presumed health-promoting features can be attributed to the antioxidant properties of these compounds whose chemical structure appears ideal for free radical scavenging. (PMID: 16277406). 3; 3'; 4'; 5; 7-Pentahydroxy-5'-methoxyflavylium chloride; Petunidin chloride; Petunidol; Petunidol chloride None None None 10.6765 10.2185 9.989 9.777 9.7495 11.974 10.8 11.1155 9.452 10.254 9.949 9.637 9.4835 10.3185 9.8745 10.364 10.8775 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 12.321 12.35 11.42 12.685 11.775 13.2635 11.952 12.8155 12.859 12.7865 11.9265 12.0375 11.91 12.5405 11.9025 12.1295 12.7415 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 10.621 10.2195 9.8805 10.8975 9.33 10.807 9.575 10.581 11.1415 10.4535 10.238 10.342 9.7795 11.7225 9.2255 10.3705 10.91 371.2568381_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 13.2115 12.632 12.638 12.952 12.3075 13.755 11.2335 13.084 13.68 12.7885 13.3505 12.8305 13.1125 14.079 11.981 12.762 13.6115 372.1313135_MZ C22H30O5_circa Un 1.0 None None None None Provisional assignment. 11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978). 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA None None None 4.347 7.5285 4.839 5.6205 7.9745 1.9035 5.57 5.2575 2.584 3.9715 7.9025 2.8105 6.3975 3.5525 9.059 7.5455 4.7505 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 4.715 3.934 6.046 4.4415 6.104 4.3945 5.672 4.653 3.14 4.211 0.954 1.9165 4.893 373.1425656_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 6.793 8.361 7.765 7.7315 8.5935 7.713 8.398 8.071 4.966 8.109 8.121 7.306 8.4305 6.0205 9.0085 8.743 8.1585 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 5.315 4.695 2.951 3.1065 2.96 5.187 2.915 4.267 3.668 373.1682109_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 7.968 2.0155 7.56 4.379 6.207 7.644 6.1925 4.3515 7.593 6.2795 2.7065 6.323 4.4015 7.8595 6.8495 6.2185 5.9835 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 5.863 5.774 4.8545 5.0455 5.864 4.6545 6.938 5.2585 4.981 4.442 6.6175 4.8005 5.056 4.6175 6.316 4.984 5.353 373.1837331_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 1.7595 0.42 2.365 0.9105 1.72 373.1842501_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 5.0975 3.316 2.278 4.1435 4.096 1.216 2.019 3.119 2.166 0.885 0.047 5.144 0.939 1.382 373.1852589_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 4.94 1.46 3.3405 3.089 1.996 0.018 1.689 3.511 373.1876153_MZ C22H30O5 Un 1.0 None None None None 11b,20-dihydroxy-3-oxopregn-4-en-21-oic acid or DHOPA is a major metabolite of corticosterone that is typically elevated in the liver. The in vivo conversion of corticosterone to DHOPA is thought to proceed via the aldehyde intermediate 11b-hydroxy-3,20-dioxopregn-4-en-21-al. Cytochrome P450 3A4 (CYP3A4), is known to convert corticosterone to the gem-diol form of the aldehyde. Because CYP3A4 is highly abundant in the liver, the conversion of corticosterone to its aldehyde presumably occurs readily, and the formation of DHOPA by isomerization of the aldehyde. DHOPA has also been identified as a biomarker that is elevated (50 X) in animals that have been treated with PPARalpha agonists. Peroxisome proliferator-activated receptor alpha (PPARalpha) is a nuclear receptor with manifold effects on intermediary metabolism (PMID: 17550978). 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11b; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oate; 11beta; 20-Dihydroxy-3-oxopregn-4-en-21-oic acid; DHOPA None None None 0.676 5.299 4.848 0.04 3.88 3.9115 6.4565 4.638 7.144 6.5435 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 1.289 0.9995 3.959 4.3655 2.5785 2.747 2.4055 5.14 2.4065 4.3335 2.4215 4.685 4.1135 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 8.6675 8.0575 9.5025 7.705 6.992 8.183 8.2215 8.3895 7.8235 7.8185 7.6785 6.5805 7.977 7.2965 9.003 8.616 8.4865 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 6.569 5.8215 4.4515 5.783 3.173 5.7865 5.055 6.3005 8.076 1.4675 5.702 4.8325 4.938 1.671 4.7735 6.944 373.2713910_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 4.8745 2.9555 2.6225 3.746 3.796 4.5825 5.1125 5.401 1.5825 4.5435 5.008 3.681 0.559 4.143 5.384 373.5730616_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 13.1885 11.096 12.4085 11.5705 12.217 12.0595 12.7595 11.672 12.8995 12.5045 11.675 12.088 12.332 12.4745 12.5045 11.613 13.5825 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 4.196 8.384 6.453 7.006 4.984 7.2645 5.631 8.022 5.758 6.244 7.374 5.007 7.557 8.0975 5.641 374.1559572_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 5.038 4.367 4.7155 4.098 2.9605 4.934 2.617 2.3455 2.672 5.636 6.158 4.73 374.1579755_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 1.5525 7.7785 2.722 3.0755 3.186 4.011 374.2254014_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 1.175 0.014 1.57 7.898 2.531 2.543 3.005 374.2275404_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 6.559 5.489 3.995 3.36 4.941 3.888 6.578 3.82 4.3 3.914 3.855 3.525 4.15 374.2738862_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 8.2135 7.3645 7.868 7.846 7.345 8.258 6.092 7.181 8.788 7.1555 7.739 7.508 7.506 9.709 4.3685 7.1975 9.543 375.1311734_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 4.086 4.255 4.2615 3.042 4.0525 4.993 5.327 3.94 3.026 2.901 5.999 2.0375 4.092 4.3715 3.3665 3.521 4.705 375.1452220_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 4.113 4.378 5.9385 0.698 3.475 6.584 3.715 6.002 4.6825 1.3055 5.338 1.545 7.723 5.9995 1.034 375.1452780_MZ C17H20N4O6 Un 1.0 None None None None Riboflavin or vitamin B2 is an easily absorbed, water-soluble micronutrient with a key role in maintaining human health. Like the other B vitamins, it supports energy production by aiding in the metabolizing of fats, carbohydrates, and proteins. Vitamin B2 is also required for red blood cell formation and respiration, antibody production, and for regulating human growth and reproduction. It is essential for healthy skin, nails, hair growth and general good health, including regulating thyroid activity. Riboflavin is found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables. Riboflavin is yellow or orange-yellow in color and in addition to being used as a food coloring it is also used to fortify some foods. It can be found in baby foods, breakfast cereals, sauces, processed cheese, fruit drinks and vitamin-enriched milk products. The richest natural source is yeast. It occurs in the free form only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin adenine dinucleotide. (-)-Riboflavin; 1-Deoxy-1-(3; 4-dihydro-7; 8-dimethyl-2; 4-dioxobenzo[g]pteridin-10(2H)-yl)-D-ribitol; 6; 7-Dimethyl-9-D-ribitylisoalloxazine; 6; 7-Dimethyl-9-ribitylisoalloxazine; 7; 8-Dimethyl-10-(D-ribo-2; 3; 4; 5-tetrahydroxypentyl)-Benzo[g]pteridine-2; 4(3H; 10H)-dione; Beflavin; Beflavine; Benzo[g]pteridine riboflavin deriv.; E 101; Flavaxin; Flavin BB; Flaxain; Food Yellow 15; Hyre; Lactobene; Lactoflavin; Lactoflavine; Ribipca; Ribocrisina; Riboderm; Riboflavine; Ribosyn; Ribotone; Ribovel; Russupteridine yellow III; San Yellow B; Vitaflavine; Vitamin B2; Vitamin G; Vitasan B2 None None None 2.177 5.5095 5.068 6.5745 4.641 4.9865 3.515 4.213 5.6465 3.8665 5.6885 5.4225 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 4.672 5.8195 5.807 8.059 6.934 7.0435 6.7695 5.844 5.102 5.7915 7.1175 5.0055 6.846 5.628 6.2895 6.8715 7.3035 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 6.07 5.677 4.702 4.2935 3.6915 5.099 3.599 8.1425 5.735 6.081 5.148 4.008 4.562 5.707 375.1845670_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 8.7055 6.619 10.1795 7.725 8.3795 10.0935 10.001 8.9945 7.514 7.5025 8.5405 8.5025 6.543 7.8835 8.4255 8.9865 8.444 375.1866447_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 5.3 5.4555 5.411 3.716 2.779 3.887 2.649 7.5205 4.5215 2.457 5.991 4.697 4.286 4.441 5.922 375.2040001_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 6.026 5.79 3.179 3.634 7.012 5.92 4.201 5.816 4.785 2.836 2.08 3.8445 3.707 2.899 375.2143104_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 8.1215 7.702 8.2065 10.447 7.954 9.7905 9.2645 8.4615 7.0765 9.14 8.69 6.813 9.2265 9.0305 8.358 9.1425 10.21 375.2527865_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 4.392 3.721 2.757 5.6015 5.356 4.7565 0.148 3.784 1.043 2.958 3.176 1.809 3.5115 4.3735 4.56 375.2538827_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 5.6745 0.915 0.002 1.213 1.5765 4.649 375.2906086_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 8.3275 8.1265 4.956 5.955 6.8685 5.235 5.9055 5.3105 5.681 6.894 6.498 4.2235 4.4165 4.4895 5.4795 7.063 376.1428369_MZ C16H19N5O6 Un 1.0 None None None None Kinetin-7-N-glucoside or Kinetin-9-N-glucoside 0 None None None 3.529 2.8525 4.677 5.925 4.0205 4.721 5.158 4.581 5.779 4.766 4.115 2.968 3.883 376.1437463_MZ C16H19N5O6 Un 1.0 None None None None Kinetin-7-N-glucoside or Kinetin-9-N-glucoside 0 None None None 2.91 3.282 2.536 5.482 2.8785 4.651 4.8805 1.682 376.1711538_MZ C16H19N5O6 Un 1.0 None None None None Putative assignment. Kinetin-7-N-glucoside or Kinetin-9-N-glucoside 0 None None None 3.593 6.7795 5.39 3.812 4.698 4.985 3.751 11.7275 6.291 3.265 8.481 5.061 6.968 3.003 7.055 3.324 376.2023687_MZ C16H19N5O6 Un 1.0 None None None None Putative assignment. Kinetin-7-N-glucoside or Kinetin-9-N-glucoside 0 None None None 8.411 8.6745 8.178 8.3895 8.364 8.29 7.966 8.1125 8.5335 8.6295 8.3965 8.029 8.511 8.5075 8.4395 8.179 8.648 376.2113766_MZ C16H19N5O6 Un 1.0 None None None None Putative assignment. Kinetin-7-N-glucoside or Kinetin-9-N-glucoside 0 None None None 6.2005 5.561 6.0725 5.49 5.9635 7.2835 7.2475 6.201 4.879 6.74 6.233 3.298 7.253 5.9885 6.7085 6.9955 7.6565 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 5.512 2.066 9.747 3.702 3.22 3.282 3.9075 2.1905 6.032 4.998 3.099 3.429 3.334 2.631 5.283 376.2202203_MZ C16H19N5O6 Un 1.0 None None None None Putative assignment. Kinetin-7-N-glucoside or Kinetin-9-N-glucoside 0 None None None 4.196 2.6485 3.527 1.637 2.783 376.2451830_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 2.487 5.147 1.895 0.0 2.882 3.1925 3.473 2.519 1.732 377.0704641_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 2.647 2.901 2.412 5.153 1.753 377.1476226_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 9.472 9.0325 9.0595 7.9935 8.7775 9.601 8.8735 8.637 8.0475 9.063 9.448 8.3885 9.231 9.048 8.6845 8.3635 9.1155 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 1.291 4.694 3.309 4.496 5.118 3.419 3.926 4.257 0.458 1.803 3.924 377.1974966_MZ C21H30O6 Un 1.0 None None None None 18-Hydroxycortisol is a derivative of cortIsolated It may be synthesized by zona fasciculata 11-beta hydroxylase in normal human adrenal cortex. (PMID 15356073; 1751390) Overproduction of 18-hydroxycortisol is an aid in the detection of Glucocorticoid-remediable aldosteronism which is an inherited form of mineralocorticoid excess associated with moderate overproduction of aldosterone, in which biochemical and clinical remission is dramatically induced by small amounts of glucocorticoids.(PMID: 1879399). 11; 17; 18; 21-Tetrahydroxy-pregn-4-ene-3; 20-dione; 18-Hydroxycortisol None None None 4.413 4.241 3.29 3.785 5.038 4.6145 3.291 1.957 4.161 3.184 2.632 4.2095 2.692 7.19 3.294 4.4415 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 5.741 4.6605 6.09 4.6435 6.5395 6.625 6.667 4.7975 5.4875 5.523 4.756 4.777 5.9285 6.046 8.011 6.154 5.8345 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 7.257 7.0095 6.466 6.783 7.2815 7.4055 6.0445 5.94 6.9005 7.1935 6.245 6.114 6.9555 6.1325 6.386 7.2645 377.2042125_MZ C21H30O6 Un 1.0 None None None None 18-Hydroxycortisol is a derivative of cortIsolated It may be synthesized by zona fasciculata 11-beta hydroxylase in normal human adrenal cortex. (PMID 15356073; 1751390) Overproduction of 18-hydroxycortisol is an aid in the detection of Glucocorticoid-remediable aldosteronism which is an inherited form of mineralocorticoid excess associated with moderate overproduction of aldosterone, in which biochemical and clinical remission is dramatically induced by small amounts of glucocorticoids.(PMID: 1879399). 11; 17; 18; 21-Tetrahydroxy-pregn-4-ene-3; 20-dione; 18-Hydroxycortisol None None None 4.8665 2.893 4.597 3.105 5.587 5.686 5.692 4.268 1.89 5.517 4.493 3.781 4.31 5.1595 4.3325 5.24 5.5405 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 2.087 3.642 1.27 4.5435 2.832 0.459 4.413 2.274 5.233 377.2319280_MZ C21H30O6 Un 1.0 None None None None 18-Hydroxycortisol is a derivative of cortIsolated It may be synthesized by zona fasciculata 11-beta hydroxylase in normal human adrenal cortex. (PMID 15356073; 1751390) Overproduction of 18-hydroxycortisol is an aid in the detection of Glucocorticoid-remediable aldosteronism which is an inherited form of mineralocorticoid excess associated with moderate overproduction of aldosterone, in which biochemical and clinical remission is dramatically induced by small amounts of glucocorticoids.(PMID: 1879399). 11; 17; 18; 21-Tetrahydroxy-pregn-4-ene-3; 20-dione; 18-Hydroxycortisol None None None 8.566 7.6365 6.268 7.314 9.327 9.3625 9.241 2.684 6.735 8.2445 3.329 3.44 4.575 9.239 9.1875 9.45 377.2629905_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 3.952 4.148 3.13 3.789 3.5805 6.1605 2.9025 3.387 1.132 6.4105 1.058 0.79 3.8635 3.4625 6.623 7.8955 377.2650363_MZ C21H42O4 Un 1.0 None None None None Putative assignment. Monoglyceride (18:0/0:0/0:0) or Monoglyceride (0:0/18:0/0:0) 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Octadecanoyl-rac-glycerol; 2-Stearoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/18:0); MAG(18:0); MG(0:0/18:0); MG(18:0) None None None 1.8745 2.046 2.337 2.036 2.761 2.294 3.358 1.183 0.7885 0.006 1.926 0.895 0.13 3.6 377.2671487_MZ C21H42O4 Un 1.0 None None None None Monoglyceride (18:0/0:0/0:0) or Monoglyceride (0:0/18:0/0:0) 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Octadecanoyl-rac-glycerol; 2-Stearoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/18:0); MAG(18:0); MG(0:0/18:0); MG(18:0) None None None 0.1265 0.066 0.0095 0.155 0.2585 5.931 0.355 0.083 2.081 0.2145 0.007 0.2615 0.56 0.691 0.2105 2.373 377.2681049_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 0.685 0.789 0.037 0.201 2.3015 7.159 1.721 0.091 1.3055 2.91 0.109 0.0775 3.836 3.459 3.003 6.433 377.2687760_MZ C21H42O4 Un 1.0 None None None None Monoglyceride (18:0/0:0/0:0) or Monoglyceride (0:0/18:0/0:0) 1-Monoacylglyceride; 1-Monoacylglycerol; 2-Octadecanoyl-rac-glycerol; 2-Stearoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/18:0); MAG(18:0); MG(0:0/18:0); MG(18:0) None None None 7.447 5.37 4.858 0.305 4.498 7.9825 11.0115 4.4485 4.9135 0.9575 7.0505 0.4375 0.1995 5.695 7.406 8.0865 10.8625 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 8.1735 9.141 6.2505 6.9725 6.123 4.094 6.93 6.957 8.0575 5.577 7.5745 4.634 5.4835 3.268 7.2135 4.685 7.631 379.1777673_MZ C22H36O5 Un 1.0 None None None None Putative assignment. Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611). 0 None None None 0.156 3.385 4.6035 0.4695 3.335 2.326 4.0505 2.5415 1.464 3.567 3.5215 4.694 2.8125 0.05 379.2020581_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 5.663 6.6945 7.1785 7.348 7.4235 4.2555 7.382 5.868 5.315 8.1145 5.741 4.51 7.2305 7.1525 8.7175 6.2355 7.734 379.2124041_MZ C22H36O5 Un 1.0 None None None None Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611). 0 None None None 2.854 4.823 2.9185 2.543 3.043 2.895 6.874 3.2125 2.299 5.79 5.1875 2.6375 4.5515 4.4005 6.99 3.441 5.347 379.2124158_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 3.0835 1.624 4.565 6.738 2.541 2.5035 5.959 3.564 4.634 3.132 4.745 3.735 379.2128533_MZ C22H36O5 Un 1.0 None None None None Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611). 0 None None None 2.552 3.859 3.673 7.0465 5.253 379.2128744_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 7.381 9.505 8.1285 8.1495 8.094 3.8795 10.036 8.092 7.8195 9.2345 9.569 8.781 8.935 8.9345 10.4105 8.4525 8.1225 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 4.7295 4.953 3.693 4.167 5.3875 5.7805 4.66 3.837 4.583 3.134 4.3235 4.0665 4.4715 4.327 4.9715 379.2468166_MZ C22H36O5 Un 1.0 None None None None Bisnorcholic acid is one of a number of short side bile acids found in the urine from patients with cerebrotendinous xanthomatosis (CTX). The presence these short side bile acids in urine of the CTX patients suggests that bile alcohols may be further degraded to these bile acids. (PMID: 2079611). 0 None None None 4.3845 5.3185 4.322 4.8165 5.4995 6.2675 7.318 5.737 3.383 5.1025 5.5485 3.2625 3.5295 5.6495 6.9865 5.9935 7.333 379.2483935_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 1.694 4.1585 3.347 3.1335 1.587 3.717 3.575 4.373 379.2489041_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 9.5885 8.968 7.588 8.951 10.8215 10.728 11.2525 8.3005 9.623 7.9855 5.1815 5.8665 10.097 11.03 9.669 379.2489397_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 10.7925 10.2595 8.1145 0.25 10.081 11.9485 12.389 11.716 0.668 9.744 10.761 9.1015 7.139 8.531 10.688 10.783 11.092 380.1750555_MZ C18H40NO5P Un 1.0 None None None None Putative assignment. Sphinganine 1-phosphate is an intermediate in the metabolism of Glycosphingolipids and sphingolipids. It is a substrate for Sphingosine kinase 1, Lipid phosphate phosphohydrolase 2, Sphingosine kinase 2, Sphingosine-1-phosphate lyase 1, Lipid phosphate phosphohydrolase 1 and Lipid phosphate phosphohydrolase 3. 2-Amino-3-hydroxyoctadecyl dihydrogen phosphate; Dihydrosphingosine 1-phosphate; Dihydrosphingosine-1-phosphate; Sphinganine 1-phosphate None None None 1.114 3.9415 0.408 3.9145 2.82 3.096 2.3705 0.567 0.531 1.827 4.2395 2.5545 2.695 380.1753064_MZ C18H40NO5P Un 1.0 None None None None Putative assignment. Sphinganine 1-phosphate is an intermediate in the metabolism of Glycosphingolipids and sphingolipids. It is a substrate for Sphingosine kinase 1, Lipid phosphate phosphohydrolase 2, Sphingosine kinase 2, Sphingosine-1-phosphate lyase 1, Lipid phosphate phosphohydrolase 1 and Lipid phosphate phosphohydrolase 3. 2-Amino-3-hydroxyoctadecyl dihydrogen phosphate; Dihydrosphingosine 1-phosphate; Dihydrosphingosine-1-phosphate; Sphinganine 1-phosphate None None None 2.476 3.621 2.373 1.142 1.125 3.3065 0.8135 1.6325 3.279 3.733 2.6715 2.4625 4.062 1.277 1.63 380.1767354_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 0.5485 2.8195 3.8745 2.125 0.673 3.84 2.0185 2.2115 3.506 3.664 2.0335 3.0275 1.441 3.332 1.4145 2.535 380.1776475_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 4.617 6.101 4.432 2.823 6.075 4.579 4.649 0.158 4.724 4.324 3.228 2.684 3.2065 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 0.648 2.459 2.928 1.108 1.134 0.329 5.022 1.7565 0.592 4.687 0.4265 1.109 2.642 6.119 1.404 2.6595 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 2.778 3.666 4.389 1.666 6.6445 4.7535 4.199 1.364 3.6 4.6905 4.2085 5.651 381.0767196_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 5.45 5.217 5.997 5.834 4.771 5.53 4.2625 5.7305 4.4505 3.174 5.7075 2.674 6.7035 2.975 6.139 5.2185 4.4045 381.0769155_MZ C19H26O8 Un 1.0 None None None None Putative assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. (2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide None None None 3.761 4.674 4.834 5.2175 4.3225 5.92 4.1285 5.6195 4.684 3.961 5.6235 3.99 5.497 2.057 5.6175 4.7455 4.235 381.1131632_MZ C19H26O8 Un 1.0 None None None None Putative assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. (2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide None None None 6.8055 4.15 5.408 5.271 6.2735 1.698 7.1535 5.102 3.4055 4.3755 7.0815 5.325 4.6215 6.6385 6.6945 6.618 381.1148795_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 3.5385 5.946 6.886 6.1435 4.9435 6.322 3.9885 3.4435 6.2075 3.987 3.45 6.7845 3.484 6.1205 4.926 2.265 381.1741177_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 8.5175 8.0135 7.072 8.104 6.325 5.87 5.9115 7.996 9.091 5.016 8.5465 6.8825 6.552 6.474 8.688 5.817 8.955 381.1878214_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 5.074 5.3915 7.271 3.192 6.589 4.6105 3.465 5.5975 4.3435 4.516 5.692 5.92 6.406 2.8745 3.9815 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 0.6925 2.7595 1.436 381.2280488_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 3.297 6.31 7.27 5.095 0.9755 7.8105 5.3955 3.823 6.452 5.818 1.553 6.303 5.834 7.3865 5.1845 3.204 381.2280537_MZ C19H26O8 Un 1.0 None None None None Putative assignment. Ibuprofen acyl glucuronide is a natural human metabolite of Ibuprofen generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. (2S; 3S; 4S; 5R; 6S)-3; 4; 5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid; 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid; Ibuprofen acyl glucuronide; Ibuprofen acyl-beta-D-glucuronide None None None 7.655 9.3105 7.6685 6.498 8.382 3.935 10.008 8.804 6.741 9.3195 9.3055 7.772 8.976 8.751 10.3055 8.7205 9.2615 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 9.474 11.4505 9.504 9.196 10.673 6.7035 11.8085 10.5125 8.6965 11.533 11.5465 9.5665 10.9305 10.716 11.987 10.918 11.0995 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 4.474 1.487 5.551 5.001 5.352 3.9525 5.1415 2.6 3.823 3.0525 0.935 3.475 381.2292141_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 2.308 1.569 5.8015 5.223 1.879 2.548 2.838 2.039 3.933 381.3374859_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 7.66 8.395 5.644 5.261 5.565 4.9035 5.1835 5.62 5.6525 5.4565 9.3335 6.3895 4.234 6.3255 6.021 6.084 6.0405 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 3.541 4.2125 2.86 3.229 1.8065 7.243 3.6035 3.3085 2.591 3.113 3.371 3.371 3.1575 4.0905 2.941 383.0921071_MZ C14H20N6O5S Un 1.0 None None None None S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 9.368 7.5215 7.415 5.571 8.754 7.6405 7.0415 7.9465 5.9495 5.882 9.3325 5.027 7.445 5.9905 8.098 7.301 8.235 383.0923961_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 5.614 5.362 5.003 3.743 4.8195 6.3315 6.4335 5.7735 5.36 4.6255 7.5805 5.262 1.625 3.2945 6.231 5.687 5.704 383.0926211_MZ C14H20N6O5S Un 1.0 None None None None S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 5.0935 4.0545 4.321 3.033 5.961 5.708 5.7745 5.016 4.749 4.55 6.9465 4.7305 4.185 6.113 5.0485 4.76 383.1229425_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 6.8295 5.5765 5.625 6.52 4.2755 5.3285 7.5015 4.453 5.2035 6.1465 7.8165 4.4155 3.809 5.8175 4.676 5.236 5.9225 383.1283805_MZ C14H20N6O5S Un 1.0 None None None None S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 10.4875 12.3335 11.093 10.5045 12.665 10.8015 11.836 11.8305 10.426 9.974 13.1395 10.2665 11.7355 9.6565 13.5015 12.073 11.4945 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 10.1095 12.3105 10.835 10.5515 11.3465 11.2175 10.918 11.379 10.557 8.7865 12.5055 10.318 10.828 8.932 12.722 11.342 10.653 383.1899129_MZ C14H20N6O5S Un 1.0 None None None None Putative assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 7.595 8.668 6.867 7.3435 6.6575 7.246 6.9225 7.2665 8.6255 6.152 8.634 6.9925 6.2635 8.008 8.532 6.3795 6.8475 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 6.3345 4.6335 2.432 2.676 3.035 0.055 1.697 1.792 8.6 4.152 6.6855 2.974 3.5185 3.518 5.7365 1.827 383.1992665_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 1.051 6.826 1.537 2.667 5.1015 1.652 1.804 2.6375 1.375 383.2745318_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 1.768 2.7245 0.728 1.714 2.295 1.981 1.481 0.033 0.991 0.7615 3.256 1.3865 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 0.773 6.097 8.146 2.922 0.066 4.243 0.097 4.345 384.0982989_MZ C14H20N6O5S_circa Un 1.0 None None None None Provisional assignment. S-Adenosylhomocysteine (AdoHcy) is the immediate precursor of all of the homocysteine produced in the body. The reaction is catalyzed by S-adenosylhomocysteine hydrolase and is reversible with the equilibrium favoring formation of AdoHcy. In vivo, the reaction is driven in the direction of homocysteine formation by the action of the enzyme adenosine deaminase, which converts the second product of the S-adenosylhomocysteine hydrolase reaction, adenosine, to inosine. Except for methyl transfer from betaine and from methylcobalamin in the methionine synthase reaction, AdoHcy is the product of all methylation reactions that involve S-adenosylmethionine (AdoMet) as the methyl donor. Methylation is significant in epigenetic regulation of protein expression via DNA and histone methylation. The inhibition of these AdoMet-mediated processes by AdoHcy is a proven mechanism for metabolic alteration. Because the conversion of AdoHcy to homocysteine is reversible, with the equilibrium favoring the formation of AdoHcy, increases in plasma homocysteine are accompanied by an elevation of AdoHcy in most cases. Disturbances in the transmethylation pathway indicated by abnormal S-adenosylmethionine, S-adenosylhomocysteine or their ratio have been reported in many neurodegenerative diseases, such as dementia, depression or Parkinson's disease. (PMID: 18065573, 17892439). (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH None None None 4.636 3.944 4.229 3.4045 4.673 4.198 4.8455 3.29 3.2845 3.625 5.778 2.884 3.718 3.242 4.999 3.703 3.5925 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 4.8385 6.4265 6.69 6.117 5.4905 5.0215 8.2185 6.657 6.883 6.431 6.328 6.6355 6.7875 5.5275 5.6985 6.6325 4.7885 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 5.538 4.027 4.216 3.1065 3.7975 3.506 4.29 5.957 1.989 2.946 3.947 2.923 385.0400848_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 1.6 4.667 0.578 2.7415 0.5325 0.1 5.6365 0.001 1.726 5.807 2.233 385.1076095_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 6.5 7.43 6.055 6.334 7.6925 5.22 5.8515 6.9545 5.1455 3.793 8.6775 5.1085 7.133 2.432 7.7795 6.324 5.2815 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 7.657 8.428 7.117 7.2135 8.59 6.2785 6.861 7.6835 5.9835 4.307 9.5795 6.1565 8.0335 3.9715 8.7635 7.0965 6.666 385.1330508_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 4.652 4.088 4.656 4.512 1.308 4.304 7.9135 3.2715 6.0345 1.875 0.395 2.1435 1.287 385.1437266_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 9.8245 11.9245 10.3835 10.1575 12.2245 8.8355 11.07 10.9585 8.924 9.5865 12.8205 8.894 11.231 9.7755 12.942 11.74 11.1295 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 7.729 8.81 8.0795 8.516 8.0155 7.7695 7.5795 7.502 8.093 7.499 8.0675 7.7405 7.8435 7.3155 8.4755 8.296 7.68 385.1728219_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 3.223 2.984 2.095 4.274 3.387 1.088 0.789 3.876 3.2315 3.048 3.591 385.1844465_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 6.381 6.49 5.446 5.6085 5.368 5.1065 5.5585 5.7835 6.3725 5.05 6.9185 4.8135 4.797 5.289 6.8425 5.0815 5.783 385.2087057_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 7.9655 8.4045 9.4555 8.712 8.9435 9.879 9.6025 9.5605 7.7855 9.83 8.929 8.276 9.6865 9.173 9.278 9.6215 9.8035 385.2118070_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 6.2305 3.9675 6.2225 5.8735 6.2785 7.442 7.164 6.6755 5.4885 8.3085 7.223 4.1995 7.189 8.368 7.367 7.8165 7.662 385.2155061_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 9.987 9.089 9.7095 8.096 9.1805 9.2075 10.068 9.0505 9.6255 9.3235 9.289 10.367 9.7985 8.3705 9.645 10.125 9.385 385.2375052_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 4.339 2.38 3.565 2.245 3.969 5.81 3.242 3.9775 4.21 3.818 4.246 5.159 385.2396502_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 4.438 2.554 4.735 3.3365 1.736 2.5945 4.238 3.422 4.383 3.801 4.561 2.28 3.8415 3.859 3.47 3.9915 5.281 386.1210094_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 6.262 4.1835 8.098 4.092 2.862 9.108 386.1245915_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 5.593 5.415 4.524 4.177 4.597 5.1125 6.2465 4.302 4.185 4.7635 6.04 5.38 4.44 3.377 6.397 4.521 3.423 386.1533870_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 4.8405 3.9 6.059 4.039 2.4945 3.125 3.004 386.2029086_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 2.275 7.063 5.219 5.8605 7.056 5.469 3.468 5.04 4.4915 5.631 386.2294820_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 7.3715 6.32 5.9665 7.606 5.9785 8.29 7.3985 6.4415 6.086 6.564 4.656 7.5285 6.594 7.088 6.6315 6.012 4.92 386.2335764_MZ C9H15N3O10P2_circa Un 1.0 None None None None Provisional assignment. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. 2'-Deoxy-Cytidine 5'-pyrophosphate; 2'-Deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidi; 4-Amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidi; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate None None None 7.7445 7.9165 7.3795 6.919 7.568 8.4655 8.038 8.665 7.829 7.6115 9.0415 7.0685 7.102 7.3625 6.9715 8.1595 7.903 387.0605582_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 2.5215 3.75 0.858 1.216 1.451 387.1093640_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 2.563 4.334 4.143 1.926 2.3215 6.205 6.7095 4.669 3.489 2.017 5.1495 2.6345 0.871 7.832 1.863 1.632 387.1159805_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 2.971 4.819 3.842 3.363 4.678 3.983 5.275 4.568 5.445 4.1125 4.119 4.845 4.9885 4.404 4.211 387.1236962_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 5.85 6.012 4.237 4.981 6.743 2.119 4.328 4.948 4.52 3.37 7.508 4.3795 6.2955 2.794 6.6635 5.1655 4.734 387.1372926_MZ C18H16N2O8 Un 1.0 None None None None Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 6.0145 6.6025 7.6625 7.413 7.0945 5.924 6.978 6.4995 4.064 7.0755 7.3165 4.307 7.4785 5.2565 6.846 6.841 7.3485 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 6.321 6.307 7.25 5.1015 7.24 4.4565 7.278 6.4495 3.9545 6.571 6.4785 6.0435 6.7775 3.721 7.3035 5.3415 5.616 387.1765338_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 4.407 5.027 5.123 3.7 5.0425 4.12 3.584 4.618 4.341 4.094 4.733 4.459 5.605 387.1833572_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 6.923 1.484 4.242 0.881 2.188 3.2085 7.3875 2.0415 1.3465 1.335 5.5255 2.39 1.3335 4.966 5.6985 3.401 7.7435 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 6.5755 2.7995 7.626 2.3585 1.9245 2.6625 7.8845 5.6095 3.686 0.796 2.6355 2.995 2.0775 4.123 6.314 8.339 7.0685 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 3.8295 7.9585 3.152 2.762 6.81 6.203 6.4245 4.457 2.6785 4.6005 5.88 5.5215 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 5.4125 4.1885 9.5445 3.1715 5.244 5.172 7.473 5.78 4.144 5.498 4.852 3.5775 2.096 4.9495 6.109 8.104 6.567 387.1899970_MZ C18H16N2O8 Un 1.0 None None None None Putative assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 3.2885 7.3315 3.739 2.469 5.951 2.757 3.672 1.376 4.302 7.0405 2.892 387.2040129_MZ C18H16N2O8_circa Un 1.0 None None None None Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 5.156 5.6805 3.161 5.706 6.6225 6.284 6.7575 5.088 6.7505 5.123 5.095 5.7845 6.472 5.665 6.404 7.0495 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 4.373 3.398 2.924 2.764 3.253 3.588 2.192 4.5225 2.239 2.253 3.855 2.43 1.924 387.2066947_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 4.414 4.731 5.451 6.387 4.679 4.0985 5.326 5.089 5.3025 3.891 6.348 6.0355 3.013 5.1405 3.7405 5.2765 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 5.036 3.957 5.748 4.917 5.572 5.717 5.6965 5.1935 5.07 5.851 4.9745 5.4645 5.466 5.4555 5.8895 5.924 387.2227180_MZ C18H16N2O8_circa Un 1.0 None None None None Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 5.5935 2.338 6.306 5.7445 5.534 6.003 6.9 6.011 4.556 6.742 5.047 3.6195 6.412 5.5645 6.4895 6.497 6.044 387.2295314_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 3.534 4.99 6.969 4.818 4.6315 5.789 6.84 4.8455 3.351 6.168 4.339 3.888 6.1735 5.588 6.408 5.3535 6.346 387.2343116_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 5.076 5.2025 4.403 4.234 2.3115 6.045 5.5255 5.6535 3.3435 5.816 4.3645 4.0275 5.0215 4.7555 5.75 6.591 387.2477336_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 12.486 11.7455 11.823 10.802 11.021 12.819 11.002 12.3155 12.321 11.715 11.6865 10.8545 11.442 12.075 11.372 11.949 12.713 387.2496305_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 10.3265 10.212 9.572 10.473 9.2995 10.368 9.502 9.721 10.056 10.5775 11.1255 9.7015 10.095 11.413 9.966 10.583 11.1495 387.2546343_MZ C18H16N2O8_circa Un 1.0 None None None None Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 5.138 4.371 4.158 3.4145 5.173 2.5755 2.7215 3.735 2.1575 3.684 6.821 4.667 4.26 7.1375 4.5345 6.6565 388.1192215_MZ C18H16N2O8_circa Un 1.0 None None None None Provisional assignment. Dopaxanthin quinone is produced by the reaction between dopaxanthin and oxygen, with water as a byproduct. A tyrosinase precursor enzyme catalyzes the reaction. 0 None None None 7.1925 5.247 2.941 2.041 3.604 3.293 5.4075 4.7145 3.353 4.576 388.1375190_MZ C19H30O5S_circa Un 1.0 None None None None Provisional assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 3.8295 8.533 5.373 6.1655 7.3125 2.856 6.0575 5.4655 5.542 3.493 2.244 5.719 3.977 3.6545 11.006 2.709 388.1589447_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 4.081 4.7875 5.528 6.063 5.536 6.0245 4.5405 4.5705 4.63 4.29 4.373 5.2115 4.292 5.139 5.2475 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 4.886 5.292 2.109 3.53 5.904 5.352 6.589 8.3725 2.09 4.471 3.7405 6.218 5.6775 3.0 6.132 4.901 3.856 389.1213680_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 3.76 4.843 6.466 4.619 4.9575 5.493 5.889 3.486 6.261 4.363 4.285 5.1165 5.223 6.6935 5.1535 3.2365 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 3.6215 4.3305 2.093 4.1275 5.602 5.524 5.173 3.2515 2.6355 3.214 4.913 2.035 3.365 5.3705 2.762 389.1531569_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 4.987 5.13 8.0525 6.307 5.1425 5.204 6.3815 4.6865 6.71 7.2465 4.155 4.678 6.076 6.5 5.3205 5.306 4.9095 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 2.927 1.479 2.892 2.7775 2.263 3.802 1.689 0.888 2.348 1.402 389.1664187_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 3.834 2.9455 2.87 1.196 3.146 2.398 1.419 1.766 1.533 1.604 389.2117213_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 5.204 8.078 8.9075 5.634 6.055 6.8105 8.9885 7.2 6.0255 7.957 7.701 4.5035 7.8415 7.5555 8.232 8.21 7.6755 389.2194731_MZ C19H30O5S Un 1.0 None None None None Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 3.74 3.208 6.714 4.052 3.467 5.768 4.005 5.902 4.31 5.6055 4.7825 6.406 5.464 4.763 389.2207516_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 4.96 5.532 3.596 4.172 1.988 3.054 2.9865 6.423 4.0125 4.0595 5.017 5.656 2.757 6.197 389.2207805_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 7.3935 5.332 9.9525 5.8155 6.6785 6.5965 7.682 6.6175 5.1145 8.4055 7.4135 4.8505 7.6835 8.824 7.6585 8.0045 7.3605 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 2.303 3.1385 3.528 3.2815 1.615 1.29 3.44 0.32 2.957 1.73 0.278 389.2271022_MZ C19H30O5S Un 1.0 None None None None Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 5.8115 8.161 7.7815 7.5185 7.6405 4.2695 7.297 6.847 6.978 9.192 8.472 4.5025 8.9155 8.213 7.5855 8.122 7.909 389.2288707_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 3.5125 5.3715 3.712 5.7405 8.5435 5.471 3.1975 3.667 6.2125 1.82 7.099 2.8765 3.1525 7.0605 4.618 3.261 389.2559317_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 7.9835 7.856 9.1425 8.179 7.4895 8.374 8.823 8.4385 7.0195 8.777 8.4825 6.491 8.204 9.086 8.3385 8.3175 9.2275 389.2653853_MZ C19H30O5S Un 1.0 None None None None Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 9.572 10.158 9.769 9.577 10.381 10.5935 10.62 10.3795 8.8325 10.742 9.386 8.539 9.382 9.9315 9.304 9.2385 11.7345 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 11.536 11.0755 10.4715 11.962 10.038 11.275 10.3715 11.747 12.4985 11.1925 11.412 11.128 10.8115 13.066 10.518 11.346 12.4075 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 9.5715 8.9005 8.4445 6.6815 8.6345 7.0245 7.491 8.268 8.6775 8.554 9.934 3.738 8.7665 8.7055 9.2785 8.6195 10.4855 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 10.801 10.8355 10.0345 9.5445 10.683 9.8035 8.777 9.789 10.318 9.8865 11.12 7.197 10.442 10.5985 11.8505 10.2865 11.915 389.2701461_MZ C19H30O5S Un 1.0 None None None None Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 9.1645 9.232 8.387 8.3305 8.46 9.2555 6.995 8.78 8.832 8.363 9.425 7.715 8.7915 10.0545 8.724 8.9 11.1105 389.2704970_MZ C19H30O5S Un 1.0 None None None None Putative assignment. Androsterone sulfate or 5a-Dihydrotestosterone sulfate or Etiocholanolone sulfate 3alpha-Sulfate-5alpha-androstan-17-one; 5alpha-Androsterone sulfate; 5alpha-Androsterone sulphate; Andros-S; Androsterone 3alpha-sulfate; Androsterone 3alpha-sulphate; Androsterone monosulfate; Androsterone monosulphate; Androsterone sulfate; Androsterone sulphate None None None 5.103 2.953 2.462 4.626 3.9475 3.265 3.3195 4.0945 3.8615 3.401 4.3225 3.9785 3.4335 2.815 4.528 2.372 2.413 390.1666293_MZ C23H31O4 Un 1.0 None None None None Putative assignment. 9'-carboxy-r-tocotrienol is a dehydrogenation carboxylate product of 9'-hydroxy-r-tocotrienol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. Gamma-tocotrienol targets cancer cells by inhibiting Id1, a key cancer-promoting protein. Gamma-tocotrienol was shown to trigger cell apoptosis and well as anti-proliferation of cancer cells. This mechanism was also observed in separate prostate cancer and melanoma cell line studies. 2-(8-Carboxy-4; 8-dimethyl-(3E; 7E)-octadienyl)-6-hydroxy-2; 7; 8-trimethylchroman; Carboxydimethyloctenyl hydroxychroman; gamma-CDMOenHC None None None 4.055 7.777 4.568 5.659 4.4675 6.8875 5.278 8.458 6.421 2.43 8.7125 4.455 5.103 4.44 5.88 6.589 390.2843508_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 6.5925 5.735 6.309 5.732 3.811 6.066 7.1365 4.7165 3.888 7.43 7.096 2.863 6.5465 7.961 6.0035 5.8905 6.886 390.2844044_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 5.5775 3.9395 4.671 5.181 2.225 1.118 4.089 3.707 5.552 5.501 2.157 4.808 5.793 3.6955 4.3955 5.217 391.0948709_MZ C24H40O4_circa Un 1.0 None None None None Provisional assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 3.2565 6.0955 4.0065 4.674 5.572 4.214 4.0365 4.8065 3.7295 3.788 5.6505 3.7285 4.769 1.681 6.6435 5.2485 4.095 391.1380180_MZ C24H40O4_circa Un 1.0 None None None None Provisional assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 2.072 3.265 3.834 4.8435 4.657 3.066 4.2015 5.9095 3.3045 5.1845 4.1655 6.1645 4.989 4.7545 391.1812639_MZ C24H40O4 Un 1.0 None None None None Putative assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 6.9785 4.1875 6.1585 2.5005 4.621 7.414 8.105 6.417 5.2225 5.715 7.2805 5.1055 4.4235 6.251 7.421 6.2345 6.887 391.1818396_MZ C24H40O4 Un 1.0 None None None None Putative assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 7.114 3.6485 6.9425 5.2875 4.7475 7.033 7.1745 2.909 5.609 7.7965 6.714 6.18 5.605 6.716 7.1885 5.736 7.4015 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 6.541 1.2235 6.4875 5.043 4.322 7.057 7.5325 3.375 4.0845 5.9325 5.4055 5.195 4.7235 5.5415 7.014 5.5885 6.9685 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 8.183 7.84 7.392 6.604 7.405 7.4255 7.5015 7.0925 5.8645 8.686 6.815 5.4455 7.574 7.6565 7.6615 7.1015 8.4565 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 8.2865 6.779 5.9535 5.839 6.8 5.189 6.906 5.1185 7.4835 7.8855 8.791 8.2105 8.811 8.798 6.6995 6.4875 8.385 391.2432804_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 4.2765 7.4455 3.2975 6.99 7.29 6.817 7.254 7.546 7.3945 7.8915 4.6915 0.007 6.325 8.536 6.8695 3.2615 8.0095 391.2434863_MZ C24H40O4 Un 1.0 None None None None Putative assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 5.0825 4.441 4.089 5.281 5.8495 4.6625 5.462 2.341 4.916 4.3865 4.244 5.3985 6.991 5.0655 5.922 391.2462429_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 0.007 0.049 0.032 0.001 4.527 6.094 0.564 3.045 2.2565 1.835 0.044 1.5715 3.5915 4.152 5.491 391.2465052_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 1.914 0.737 0.2795 5.7875 0.958 2.416 2.394 3.708 0.038 2.805 4.835 6.7055 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 5.2475 3.3795 3.031 2.708 5.207 6.9735 6.1545 5.593 3.3865 2.547 6.883 4.7005 2.2295 4.2185 6.2945 5.083 6.148 391.2471653_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 5.5115 2.651 3.6085 1.651 2.7875 6.0925 7.895 5.4345 3.48 3.827 8.144 0.2265 0.053 6.068 6.8165 6.476 8.5625 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 10.89 8.9705 9.278 4.9225 8.65 11.4485 10.378 11.448 10.0195 7.109 10.9515 8.087 6.391 10.0875 11.3265 10.594 11.4215 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 15.045 15.0565 14.6465 14.3165 14.261 14.234 13.8945 14.4375 14.919 13.997 14.648 11.749 13.984 14.8245 14.8765 14.437 15.0905 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 11.2305 10.949 10.0855 8.038 11.7785 10.9605 10.721 11.4115 11.37 9.888 11.966 4.8125 10.2135 12.2575 9.772 11.4415 13.2315 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 4.605 3.599 4.911 3.261 5.121 4.8415 2.154 5.16 2.9685 2.951 392.1203522_MZ C24H40O4_circa Un 1.0 None None None None Provisional assignment. 3b,12a-Dihydroxy-5a-cholanoic acid or 3b,7a-Dihydroxy-5b-cholanoic acid or 3a,7a-Dihydroxycholanoic acid or 3a,12b-Dihydroxy-5b-cholanoic acid or 3b,12a-Dihydroxy-5b-cholanoic acid or Allodeoxycholic acid or Allochenodeoxycholic acid or Chenodeoxycholic acid or Deoxycholic acid or Isohyodeoxycholic acid or Isoursodeoxycholic acid or Hyodeoxycholic acid or Murocholic acid or Ursodeoxycholic acid or 7b,12a-Dihydroxycholanoic acid or 7a,12b-dihydroxy-5b-Cholan-24-oic acid or Isodeoxycholic acid or 3b,12b-Dihydroxy-5b-cholanoic acid 3-Epi-deoxycholate; 3-Epi-deoxycholic acid; 3b; 12a-Dihydroxy-(5a)-cholan-24-oate; 3b; 12a-Dihydroxy-(5a)-cholan-24-oic acid; 3b; 12a-Dihydroxy-5a-cholanoate; 3b; 12a-Dihydroxy-5a-cholanoic acid None None None 4.805 5.713 7.452 5.712 3.302 7.5565 5.255 7.0585 4.3705 7.615 4.725 6.762 4.844 4.5775 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 3.897 7.0015 7.334 5.108 7.9265 5.966 7.1465 7.219 0.076 5.2085 392.2891874_MZ C18H18N2O7_circa Un 1.0 None None None None Provisional assignment. Portulacaxanthin II is involved in betaxanthin biosynthesis (via dopaxanthin) pathway. This pathway demonstrates the formation of betaxanthins such as portulacaxanthin II and dopaxanthin by means of non-enzymatic condensation from the amino acids L-tyrosine and L-DOPA, respectively. Tyrosinases have been described as capable to use those betaxanthins [ GandiaHerr05a ] as substrates for further metabolization. Tyrosine-betaxanthin None None None 6.233 5.946 4.508 6.496 5.3755 2.6565 3.6165 4.169 5.379 5.5615 6.119 4.365 5.1205 5.245 5.815 5.4395 6.3805 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 9.464 8.7365 7.4375 6.952 9.008 5.8885 8.5175 8.133 8.023 8.546 10.121 3.646 8.449 7.678 8.6205 8.044 10.4725 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 7.3785 7.4375 6.791 9.3175 4.8285 7.495 7.355 7.812 7.9775 6.1995 5.158 8.8005 5.265 7.729 6.9835 7.129 8.125 393.0345479_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 1.386 1.042 0.021 3.498 0.605 0.466 1.042 0.562 1.358 3.7915 0.764 1.6285 3.7525 0.8575 1.025 393.1102952_MZ C18H18N2O7 Un 1.0 None None None None Portulacaxanthin II is involved in betaxanthin biosynthesis (via dopaxanthin) pathway. This pathway demonstrates the formation of betaxanthins such as portulacaxanthin II and dopaxanthin by means of non-enzymatic condensation from the amino acids L-tyrosine and L-DOPA, respectively. Tyrosinases have been described as capable to use those betaxanthins [ GandiaHerr05a ] as substrates for further metabolization. Tyrosine-betaxanthin None None None 5.107 2.136 2.947 5.9035 3.929 2.416 2.002 2.854 6.0515 4.108 1.453 6.971 5.5255 4.464 393.1542072_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 4.6395 6.2145 6.357 8.439 6.824 8.482 8.954 9.652 9.2155 9.639 9.9305 9.4255 10.274 9.631 9.879 10.208 9.5705 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 10.0855 6.749 9.6695 7.5695 8.85 9.758 11.2535 8.516 8.6345 8.0815 8.085 7.6105 7.3135 8.3105 8.504 9.3575 9.6515 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 6.2665 2.695 6.14 2.5925 4.4345 7.408 7.08 4.786 3.631 5.387 5.1485 5.629 5.0105 5.748 6.579 6.1465 6.494 393.1972389_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 8.8995 5.14 8.979 6.6045 7.9895 8.819 10.4745 7.9635 7.74 7.402 6.8685 6.6325 6.578 7.4505 7.925 8.512 8.838 393.1973139_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 8.592 6.2215 8.319 5.92 6.589 8.647 10.1385 7.1185 7.274 7.7995 9.2655 6.9165 7.2975 8.214 9.1895 7.754 8.058 393.2086645_MZ C23H34O4_or_C19H39O6P Un 1.0 None None None None Calcitroic acid or LPhosphatidic Acid (P-16:0e/0:0) (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoate; (3R)-3-[(1R; 3aR; 4E; 7aR)- 4-[(2Z)-2-[(3R; 5R)-3; 5- Dihydroxy-2-methylene-cyclohexylidene]ethylidene] -7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H -inden-1-yl]butanoic acid; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoate; (3R)-3-[(1R; 3aS; 4E; 7aR)-4-[(2Z)-2-[(3R; 5S)-3; 5-dihydroxy-2 methylidenecyclohexylidene]ethylidene]-7a-methyl-2; 3; 3a; 5; 6; 7-hexahydro-1H-inden-1-yl]butanoic acid; 1 alpha-Hydroxy-23 carboxy-24; 25; 26; 27-tetranorvitamin D(3); 1a-Hydroxycalcioate; 1a-Hydroxycalcioic acid; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oate; 1alpha; 3beta-Dihydroxy-24-nor-9; 10-seco-5; 7; 10(19)-cholatrien-23-oic acid; 1alpha-Hydroxy-23-carboxytetranorvitamin D; Calcitroate; Calcitroic acid; Calcitroic acid (D3) None None None 8.7155 8.279 8.348 8.652 9.0265 7.46 7.0965 7.279 8.1795 8.542 8.2135 8.0405 8.3335 7.402 8.5185 7.589 8.036 393.2261866_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 8.452 7.0685 7.461 5.4465 6.724 8.7515 6.8735 8.162 8.513 7.7145 7.3725 8.1215 6.4025 7.8075 7.535 8.0395 8.541 393.2567808_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 9.572 7.79 8.323 7.211 7.907 10.3565 8.0605 9.7795 9.7555 9.1185 8.527 9.425 7.724 8.9175 8.949 9.405 9.882 393.2614348_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 3.0085 1.803 1.473 4.0965 6.4615 0.011 2.41 0.037 3.9795 0.0 0.009 1.524 4.5145 4.045 4.747 393.2620872_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 6.833 4.0845 4.714 4.446 5.634 8.5825 8.5535 7.705 5.8005 5.1625 8.401 5.5095 3.517 7.8545 6.88 6.2095 8.361 393.2631797_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 7.618 6.296 5.2275 0.0975 5.167 9.3305 11.251 7.121 4.9235 2.9425 8.7 0.045 2.149 5.1675 9.5075 8.9695 9.6645 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 5.549 4.245 3.566 0.0005 3.1365 5.613 8.9645 2.319 3.782 1.293 7.0695 0.326 0.006 5.044 6.6655 6.192 7.6185 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 11.374 9.364 10.5625 5.816 9.5915 13.6075 11.964 12.7025 11.371 6.854 11.9245 12.044 6.445 11.0325 11.617 11.9645 11.8835 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 4.647 0.948 5.892 9.138 3.839 394.1370839_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 6.034 5.213 6.539 6.579 5.193 8.1395 5.03 4.894 5.6325 6.3365 6.713 4.173 6.786 3.8115 4.178 4.197 395.0307245_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 3.428 0.169 0.759 2.6575 0.773 395.1940251_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 5.394 7.923 6.535 3.6325 6.946 7.6905 3.763 3.778 6.4005 6.6785 4.06 4.228 4.342 395.1974927_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 2.603 7.535 6.182 5.562 6.1145 2.842 5.882 6.2485 2.946 4.192 395.2006265_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 2.3055 1.685 3.9585 1.615 4.069 3.247 5.191 3.637 2.829 2.634 2.973 4.435 395.2202941_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 4.58 5.386 5.605 3.973 4.874 2.9245 4.504 4.094 3.6455 6.061 6.529 3.084 4.8015 3.187 4.62 395.2402011_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 3.572 3.56 1.225 2.225 3.106 5.9175 3.8785 1.8645 3.755 2.021 3.268 2.3005 3.739 395.2439338_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 2.497 1.7455 4.513 4.8525 5.5615 4.678 2.3225 4.25 395.2656508_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 5.529 4.1565 4.9375 4.9015 4.9915 5.7395 4.9125 5.7705 5.0235 5.7475 4.754 5.1105 5.1365 5.6855 5.082 5.0275 5.969 395.2931512_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 12.77 12.374 10.523 9.792 11.4295 13.3505 11.974 13.9515 12.102 11.759 11.838 11.6335 9.9785 10.8595 11.6745 12.7975 12.4075 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 2.349 2.028 3.1965 7.39 1.59 1.102 396.1280163_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 5.902 4.722 5.712 3.605 3.301 5.109 396.1516356_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 2.881 6.467 6.289 8.516 7.082 1.987 7.0225 3.775 8.566 5.78 5.475 8.547 4.9905 5.5475 7.6 7.8925 5.051 397.1358057_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 3.495 4.643 2.04 4.532 2.7585 3.6205 4.015 4.101 3.2715 3.1125 2.437 3.897 3.6 3.76 3.74 5.919 397.1711889_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 3.746 1.906 5.707 4.106 1.3645 7.12 4.429 7.4045 4.464 4.1335 1.886 5.348 1.61 4.801 7.372 7.5325 6.79 397.1871096_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 3.122 3.9865 0.324 2.617 397.2043506_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 9.2895 7.2045 9.701 7.5455 7.235 9.6035 9.095 7.9275 8.4465 9.294 7.901 7.917 8.2465 10.507 8.267 8.1285 10.0245 397.2051791_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 9.1355 1.933 0.005 3.236 397.2052361_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 5.321 2.273 10.472 4.013 3.3215 4.2965 2.592 3.071 4.499 3.594 4.1945 3.685 4.462 4.526 2.0 3.4805 397.2056036_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 0.659 10.5615 1.83 5.404 4.845 6.148 1.9 1.899 0.985 4.924 5.4 397.2077008_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 8.3415 9.451 8.943 8.5395 8.846 10.3175 9.247 9.9465 9.311 9.582 8.1535 9.1765 7.9735 8.6275 9.19 10.291 8.937 397.2222939_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 3.289 4.908 3.423 2.197 4.1665 3.684 3.436 2.775 2.444 397.2233190_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 3.007 3.222 3.028 6.123 3.7445 4.78 397.2382563_MZ C23H41NO4_circa Un 1.0 None None None None Provisional assignment. 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety. Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891). (Z; Z)9; 12-hexadecadienoylcarnitine; 9(Z); 12(Z)-Hexadecadienoylcarnitine; 9; 12-Hexadecadienylcarnitine; 9Z; 12Z-Hexadecadienoylcarnitine; Acyl carnitine C16:2; Hexadecadienyl-L-carnitine None None None 6.0265 9.512 5.338 6.21 5.506 5.4385 5.263 3.482 5.1825 4.353 4.548 5.3365 5.745 5.8625 4.3365 4.3545 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 8.3385 6.3765 4.5255 5.406 7.004 3.7035 7.8085 6.745 7.5545 7.759 4.8305 6.7375 3.777 5.275 7.067 3.504 6.083 398.1645161_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 3.236 3.1425 2.3085 2.815 4.886 5.775 5.012 2.5785 4.757 398.1936805_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 3.6695 5.901 6.3265 5.8045 4.9225 7.1295 6.374 3.807 5.648 3.363 6.182 5.768 4.231 7.191 5.205 5.642 399.1508738_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 5.352 5.5745 6.911 4.0625 6.239 5.1485 4.9445 8.571 6.1865 4.197 7.4535 4.794 3.327 7.8585 5.678 5.8265 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 7.2095 4.062 5.7065 7.1815 5.2205 6.16 5.705 5.101 6.6425 4.8905 5.7305 6.8845 4.275 399.1540790_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 5.8435 7.102 8.7 5.732 6.5585 8.416 6.4295 7.939 8.149 6.408 4.8185 8.2415 6.143 3.5875 9.1635 8.6275 5.4755 399.1835241_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 4.473 2.529 1.809 1.443 4.309 6.129 2.521 2.009 6.729 2.588 399.1854066_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 6.63 6.8475 8.034 5.493 8.8 7.671 10.617 7.796 3.12 5.475 10.806 3.9295 6.3825 6.6425 10.3285 6.7035 7.789 399.1869467_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 3.4355 6.3525 3.4595 5.4845 5.9925 5.0855 7.31 4.653 1.853 3.471 2.4115 1.5095 2.958 4.209 6.956 3.559 399.1871730_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 3.4075 3.7745 5.429 3.224 6.4005 5.2645 8.6605 6.8045 3.5 8.353 3.406 3.8395 3.82 7.716 5.0245 6.46 399.1959404_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 4.5605 1.384 6.362 4.503 4.8575 6.234 5.69 4.915 2.702 5.2975 4.689 4.594 5.8365 4.1675 6.256 6.0935 5.422 399.1960750_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 2.063 4.262 5.6285 6.096 5.31 6.272 6.4715 5.2265 4.184 6.694 2.895 6.478 5.5285 3.2035 7.962 6.2095 4.663 399.1976879_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 8.4585 9.1745 9.6265 8.467 9.1745 9.379 8.9955 8.679 8.095 9.3315 8.742 8.2765 8.948 8.5485 9.5 9.092 9.35 399.2036356_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 4.168 4.508 5.8825 4.968 6.4985 6.752 4.974 4.704 8.401 4.772 4.9875 4.884 4.2 5.6375 5.872 6.158 399.2091123_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 8.0815 7.9525 9.1915 8.4825 8.7105 9.6515 9.3605 8.937 8.2525 9.764 8.2505 8.3805 9.113 9.1245 9.15 9.312 9.633 399.3093077_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 5.946 5.7725 6.549 7.0785 6.1325 5.9575 6.72 5.0095 5.159 4.586 1.339 5.8755 4.3145 5.264 6.523 6.083 400.1509556_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 6.753 4.315 6.89 7.291 3.4515 6.4755 5.814 3.911 4.491 4.958 7.193 3.9095 3.517 2.824 3.4725 400.1521968_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 4.488 5.269 3.049 5.0225 5.791 3.4465 7.348 6.121 0.257 4.607 5.2375 4.1895 3.958 6.4815 6.69 4.623 400.2000745_MZ C15H28O7P2_circa Un 1.0 None None None None Provisional assignment. Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 6.5325 7.3065 5.439 5.115 6.7665 6.7575 4.948 6.6755 6.6875 3.529 6.5675 5.856 4.812 5.6745 4.548 6.993 400.2028900_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 5.78 5.58 6.26 6.904 4.2585 4.9315 1.84 4.248 2.51 4.092 4.8745 3.947 5.991 4.884 6.346 401.1636497_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 6.021 1.891 4.154 2.239 0.845 2.9555 2.24 3.566 1.7025 401.1640473_MZ C15H28O7P2 Un 1.0 None None None None Farnesyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia. (2E; 6E)-Farnesyl diphosphate; (2E; 6E)-Farnesyl pyrophosphate; (all-E)-Farnesyl diphosphate; (E; E)-Farnesyl diphosphate; (E; E)-Farnesyl pyrophosphate; 2-trans; 6-trans-Farnesyl diphosphate; 2-trans; 6-trans-Farnesyl pyrophosphate; All-trans-Farnesyl pyrophosphate; Farnesyl diphosphate; Farnesyl pyrophosphate; Farnesyl-PP; trans-Farnesyl pyrophosphate; trans-trans-Farnesyl diphosphate; trans-trans-Farnesyl pyrophosphate None None None 2.574 4.5185 7.105 4.072 3.919 5.5065 4.2085 4.9345 2.689 2.392 7.177 3.7625 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 6.2355 6.954 7.47 6.4365 7.322 7.5795 8.123 7.633 6.1505 8.6305 6.8245 7.2025 8.134 8.117 7.8915 8.0845 8.02 401.2665655_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 0.002 0.295 1.661 0.9935 1.34 0.6565 1.717 0.364 0.023 0.568 0.674 2.032 402.1976535_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 6.204 1.88 1.987 3.25 2.263 403.1601848_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 5.931 3.011 2.074 5.019 3.545 4.606 4.156 4.11 3.508 403.1761447_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 3.7625 4.395 3.46 3.079 4.3155 3.601 5.998 3.2005 2.832 3.489 403.1784322_MZ C27H48O2_circa Un 1.0 None None None None Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane None None None 2.964 5.222 7.4075 4.244 3.167 3.7155 5.822 5.0705 4.6865 2.558 2.7995 3.296 7.0705 4.4785 403.1801678_MZ C27H48O2_circa Un 1.0 None None None None Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane None None None 4.337 7.3165 1.824 3.822 4.945 0.696 2.8635 3.283 3.4955 403.1806261_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 1.929 4.97 3.951 2.401 5.041 403.1836045_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 3.9565 1.8205 4.4355 2.4295 1.7515 2.218 0.111 1.3875 4.599 1.065 1.714 4.727 3.608 2.889 3.657 2.098 403.2057989_MZ C27H48O2_circa Un 1.0 None None None None Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane None None None 8.5815 11.0625 9.8715 10.193 9.7855 8.574 10.1585 9.2475 9.6375 10.799 9.96 10.248 10.584 10.05 10.932 10.239 9.634 403.2135936_MZ C27H48O2_circa Un 1.0 None None None None Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane None None None 2.5135 3.1245 5.494 2.197 3.067 4.016 4.35 1.999 3.061 3.442 3.8335 1.7195 4.019 3.02 403.2413955_MZ C27H48O2 Un 1.0 None None None None Putative assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane None None None 13.393 13.1565 12.161 11.643 12.446 13.9825 12.922 13.5825 12.453 13.188 12.8215 12.3155 12.63 13.2195 12.7655 13.258 13.738 403.2493281_MZ C27H48O2 Un 1.0 None None None None Putative assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane None None None 7.7635 6.0745 6.5385 7.375 5.2005 5.8775 4.89 5.9705 6.134 6.7855 7.7505 5.851 6.9005 8.1425 6.943 6.615 7.691 403.2594460_MZ C27H48O2 Un 1.0 None None None None Putative assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane None None None 6.0325 5.283 6.297 6.354 5.3075 5.9235 4.9605 5.736 5.5535 5.9625 6.7755 6.4655 5.9875 7.691 6.0675 5.6665 8.08 403.2860291_MZ C27H48O2 Un 1.0 None None None None Putative assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane None None None 4.496 4.89 2.93 5.409 3.0005 3.499 3.654 3.7615 3.681 3.599 3.2275 3.332 3.5 2.3315 2.848 404.2181360_MZ C27H48O2_circa Un 1.0 None None None None Provisional assignment. 3alpha,7alpha-Dihydroxy-5beta-cholestane is an intermediate in bile acid synthesis. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g., membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. (PMID: 11316487, 16037564, 12576301, 11907135). 3a; 7a-Dihydroxy-5b-cholestane; 3alpha; 7alpha-dihydroxy-5beta-cholestane; 5b-Cholestane-3a; 7a-diol; 5beta-Cholestane-3alpha; 7alpha-diol; Dihydroxycoprostane None None None 1.059 1.861 1.778 1.911 0.988 1.631 1.099 1.431 1.688 405.1088739_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 5.418 4.886 2.697 1.907 4.427 0.001 3.813 3.656 1.506 405.1451068_MZ C24H38O5 Un 1.0 None None None None Putative assignment. 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid None None None 6.8845 5.862 4.146 4.137 4.6445 6.6355 5.075 6.117 4.924 5.439 4.8895 6.0115 405.1546037_MZ C24H38O5 Un 1.0 None None None None Putative assignment. 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid None None None 4.531 4.844 5.037 3.674 4.5225 5.68 6.423 4.776 4.604 2.455 4.478 4.122 3.605 4.6185 5.9015 4.205 4.1155 405.1596284_MZ C24H38O5 Un 1.0 None None None None Putative assignment. 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid None None None 3.0305 4.977 3.761 3.8395 4.528 2.923 4.78 3.458 4.285 3.0475 6.03 3.074 3.388 2.8725 6.2725 4.5185 4.255 405.2146224_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 0.74 2.205 5.667 4.797 2.6 5.4445 6.43 5.797 4.983 3.001 2.7305 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 4.661 3.9005 3.4785 3.067 4.927 1.371 4.47 2.339 3.3135 405.2217304_MZ C24H38O5 Un 1.0 None None None None Putative assignment. 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid None None None 7.9955 10.006 8.327 8.741 8.632 5.3585 8.854 8.7115 7.477 9.945 8.607 7.709 9.397 9.217 9.5905 9.041 9.3835 405.2269929_MZ C24H38O5 Un 1.0 None None None None 7-Ketodeoxycholic acid or 3,7-Dihydroxy-12-oxocholanoic acid or 3-Oxocholic acid (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oate; (5beta; 7alpha; 12alpha)-7; 12-dihydroxy-3-oxo-Cholan-24-oic acid; 3-Oxocholate; 3-Oxocholic acid; 7; 12-Dihydroxy-3-oxocholanate; 7; 12-Dihydroxy-3-oxocholanic acid; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oate; 7a; 12a-Dihydroxy-3-oxo-5b-cholan-24-oic acid; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoate; 7alpha; 12alpha-Dihydroxy-3-oxo-cholanoic acid None None None 10.9135 12.645 11.123 11.112 11.4825 10.723 11.5025 11.532 10.5755 12.753 11.348 11.199 12.056 12.0795 11.8025 11.8915 11.938 405.2646919_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 12.739 11.92 12.0945 13.293 10.8665 11.6355 10.802 12.321 12.996 11.7015 12.9815 13.084 11.985 13.1325 12.748 11.5985 13.0155 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 10.4025 8.913 10.516 11.103 8.255 10.143 8.334 9.972 11.031 9.6085 10.298 11.2345 9.523 11.0485 10.2055 9.7565 10.6095 405.3026923_MZ C25H42O4 Un 1.0 None None None None Monoglyceride (0:0/22:4(7Z,10Z,13Z,16Z)/0:0) or Monoglyceride (22:4(7Z,10Z,13Z,16Z)/0:0/0:0) 1-Monoacylglyceride; 1-Monoacylglycerol; 2-(7Z; 10Z; 13Z; 16Z-Docosatetraenoyl)-rac-glycerol; 2-Adrenoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/22:4); MAG(0:0/22:4n6); MAG(0:0/22:4w6); MAG(22:4); MG(0:0/22:4); MG(0:0/22:4n6); MG(0:0/22:4w6); MG(22:4) None None None 4.3615 4.128 3.994 4.5755 2.4555 1.241 3.0935 3.81 3.995 4.6365 406.1362753_MZ C25H42O4_circa Un 1.0 None None None None Provisional assignment. Monoglyceride (0:0/22:4(7Z,10Z,13Z,16Z)/0:0) or Monoglyceride (22:4(7Z,10Z,13Z,16Z)/0:0/0:0) 1-Monoacylglyceride; 1-Monoacylglycerol; 2-(7Z; 10Z; 13Z; 16Z-Docosatetraenoyl)-rac-glycerol; 2-Adrenoyl-glycerol; b-Monoacylglycerol; beta-Monoacylglycerol; MAG(0:0/22:4); MAG(0:0/22:4n6); MAG(0:0/22:4w6); MAG(22:4); MG(0:0/22:4); MG(0:0/22:4n6); MG(0:0/22:4w6); MG(22:4) None None None 4.232 4.635 7.594 5.059 4.1925 5.134 2.21 4.553 5.151 5.463 4.007 1.8 5.793 4.4575 2.9725 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 5.99 7.337 7.8365 7.783 7.795 7.995 8.208 7.0105 6.8515 9.041 7.313 6.865 8.2095 7.281 8.216 7.7545 8.0925 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 4.759 6.0195 8.4585 9.714 6.7395 7.956 8.508 8.4775 6.1555 8.7675 7.8745 7.645 8.198 8.4695 6.478 7.425 8.7275 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 7.0435 5.69 5.334 7.82 5.845 8.966 7.44 8.3745 6.374 7.9435 6.192 9.025 7.5305 6.5115 4.216 7.219 8.112 407.1754491_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 8.6725 3.42 7.583 5.0695 7.741 8.459 8.611 5.6015 6.1825 6.7065 7.407 7.1775 5.7725 7.4015 8.8225 6.7355 7.166 407.1797597_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 7.1615 6.5495 4.4685 5.5705 4.384 3.101 6.342 3.074 3.863 7.0785 3.471 7.016 4.0045 4.5045 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 1.487 3.587 3.874 6.011 1.57 2.174 3.743 6.2 407.1920225_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 4.996 7.232 3.1275 7.3105 6.631 7.0665 7.261 10.609 7.688 6.1915 7.9815 7.2005 5.8435 8.1035 7.9195 5.912 407.1969300_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 10.364 8.5905 6.4345 3.81 6.467 4.3915 6.6985 5.317 8.3855 6.5725 3.8555 10.342 7.486 7.429 6.004 9.291 4.4495 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 4.7585 3.952 2.403 5.1905 6.295 5.673 5.8205 4.279 4.773 6.175 4.8235 5.9435 4.9875 4.463 4.4555 3.6 5.739 407.2292046_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 7.672 4.488 4.212 9.7375 3.6805 4.802 6.1465 6.779 9.7125 4.154 3.316 3.333 2.8755 407.2746459_MZ C24H40O5 Un 1.0 None None None None 3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid 17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin None None None 6.9775 7.157 6.5525 7.619 6.973 9.5 8.056 8.604 7.751 7.911 7.8035 6.9995 8.1475 9.0305 6.8265 7.5515 9.2515 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 9.1075 7.024 7.07 7.7235 5.9765 8.2695 7.0585 7.9815 8.3965 7.8065 10.0375 7.0865 7.967 9.1895 8.691 7.7355 8.8245 407.2771087_MZ C24H40O5 Un 1.0 None None None None 3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid 17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin None None None 5.7615 5.1415 4.857 2.537 4.0495 6.0975 6.117 5.607 4.463 4.96 6.3775 2.22 4.0985 4.8315 4.8235 5.107 6.7655 407.2777872_MZ C24H40O5 Un 1.0 None None None None 3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid 17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin None None None 4.2725 4.0395 2.156 3.31 3.308 5.361 6.446 0.032 5.583 3.3865 3.088 3.744 6.013 407.2799155_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 11.9485 11.1235 11.2435 11.096 11.047 12.3875 11.241 11.68 11.441 10.1035 13.1515 10.541 11.8345 12.2495 11.4085 11.238 12.8595 407.2799798_MZ C24H40O5 Un 1.0 None None None None 3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid 17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin None None None 14.4375 12.965 14.3165 15.0525 11.132 13.163 12.229 14.0485 14.672 13.721 13.695 15.0705 13.865 14.55 14.271 14.2765 12.7605 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 16.1505 15.85 15.5875 15.599 15.307 15.048 15.5285 15.4515 15.66 15.0795 16.83 15.299 15.0625 16.041 15.9445 15.06 16.324 407.2802183_MZ C24H40O5 Un 1.0 None None None None 3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid 17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin None None None 3.102 2.73 1.497 2.5965 4.3885 4.597 0.29 3.859 3.1445 1.932 3.687 4.681 407.9997241_MZ C24H40O5_circa Un 1.0 None None None None Provisional assignment. 3a,7a,12b-Trihydroxy-5b-cholanoic acid or 3a,4b,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,12a-Trihydroxy-5b-cholanoic acid or 3a,4b,12a-Trihydroxy-5b-cholanoic acid or 3a,6a,7b-Trihydroxy-5b-cholanoic acid or 1,3,12-Trihydroxycholan-24-oic acid or 3b,7a,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12b-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5b-cholanoic acid or 2b,3a,7a-Trihydroxy-5b-cholanoic acid or 1b,3a,7a-Trihydroxy-5b-cholanoic acid or 3a,6b,7b-Trihydroxy-5b-cholanoic acid or 3b,7a,12a-Trihydroxy-5b-cholanoic acid or 3b,7b,12a-Trihydroxy-5a-Cholanoic acid or 3a,7b,12a-Trihydroxy-5a-Cholanoic acid or Allocholic acid or Alpha-Muricholic acid or 6a,12a-Dihydroxylithocholic acid or Cholic acid or Hyocholic acid or Muricholic acid or Ursocholic acid 17b-[1-Methyl-3-carboxypropyl]etiocholane-3a; 7a; 12a-triol; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oate; 3a; 7a; 12a-Trihydroxy-5b-cholan-24-oic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanate; 3a; 7a; 12a-Trihydroxy-5b-cholanic acid; 3a; 7a; 12a-Trihydroxy-5b-cholanoate; 3a; 7a; 12a-Trihydroxy-5b-cholanoic acid; 3a; 7a; 12a-Trihydroxy-b-cholanate; 3a; 7a; 12a-Trihydroxy-b-cholanic acid; 3a; 7a; 12a-Trihydroxy-beta-cholanate; 3a; 7a; 12a-Trihydroxy-beta-cholanic acid; 3a; 7a; 12a-Trihydroxycholanate; 3a; 7a; 12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a; 7a; 12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Cholic acid; Colalin None None None 7.07 9.41 9.194 5.531 5.749 10.28 10.134 7.712 7.336 9.539 6.187 8.9215 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 6.417 5.1475 6.3405 5.044 5.549 6.5225 5.493 5.588 6.3725 3.299 7.0345 5.562 5.352 8.2935 4.239 5.314 8.5445 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 4.544 4.2025 5.195 5.388 5.52 3.8985 4.218 5.534 5.9545 5.709 3.808 2.126 409.1580328_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 6.218 6.119 5.7245 5.7995 5.146 4.704 5.4775 5.22 6.0195 4.7745 6.999 4.926 4.546 4.962 7.0525 5.3495 5.396 409.1622343_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 4.913 4.985 6.002 5.043 6.8755 5.771 5.679 5.868 7.918 5.1275 5.287 5.412 5.351 4.99 409.1841048_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 7.8225 4.881 3.44 5.5245 5.069 7.452 3.642 4.087 409.1907990_MZ C19H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0) 2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0) None None None 9.0505 4.99 9.714 7.1055 7.5525 10.338 10.8105 8.6885 7.0925 6.6135 8.857 7.7355 6.7655 7.391 9.876 9.385 9.084 409.1911989_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 4.529 1.303 5.6035 1.891 5.721 5.983 6.6405 3.19 3.1725 4.078 4.0255 2.556 4.1185 3.395 5.515 4.275 5.2885 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 3.747 2.818 1.232 3.796 4.9 5.569 3.306 0.3995 4.115 2.703 2.1375 2.864 3.2055 2.7335 4.436 409.2558658_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 2.276 4.186 2.728 7.743 6.7395 5.7935 2.966 3.349 3.177 4.416 0.501 1.8905 5.2145 5.468 5.204 409.2560099_MZ C19H39O7P Un 1.0 None None None None LPhosphatidic Acid (0:0/16:0) or LPhosphatidic Acid (16:0/0:0) 2-Hexadecanoyl-phosphatidic acid; 2-Palmitoyl-glycero-3-phosphate; LPA(0:0/16:0); LPA(16:0); Lysophosphatidic acid(0:0/16:0); Lysophosphatidic acid(16:0) None None None 0.241 2.093 3.298 6.8795 6.4035 3.6505 4.454 2.663 3.766 0.145 3.821 4.05 2.826 5.403 409.2560707_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 2.756 0.898 2.867 7.483 7.7065 5.499 4.633 4.402 3.945 3.401 2.095 3.341 2.7135 5.3695 5.945 409.2577695_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 2.6105 0.502 1.794 3.1325 2.8 7.383 6.0155 5.1885 4.423 3.393 4.948 3.508 2.216 4.052 3.8315 4.712 5.241 409.2593645_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 0.086 2.051 2.359 3.5725 5.3065 3.5015 1.467 2.476 2.9375 1.422 0.006 3.672 410.1652839_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 6.565 5.5355 7.201 5.886 4.0725 6.864 6.461 4.995 5.9215 5.1825 7.892 5.43 3.7275 2.781 4.231 7.4815 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 6.211 6.375 4.868 4.228 6.246 6.903 6.381 4.942 4.612 4.966 7.373 5.4675 5.6575 5.2105 5.1445 4.1405 6.276 410.2459091_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 7.787 7.1085 7.9925 6.914 7.6735 9.4975 8.262 9.318 7.7125 8.7935 7.2535 6.325 7.61 7.892 8.132 8.533 8.527 411.0975640_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 6.4175 3.912 4.377 6.663 1.817 4.502 0.692 4.096 5.668 4.5275 4.688 0.131 6.7525 6.1095 3.642 411.1551891_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 4.967 5.3335 4.5395 4.6065 4.3995 3.7855 4.418 4.5005 4.904 3.8655 6.185 3.9605 3.635 3.9715 5.9045 4.137 4.096 411.1867681_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 9.679 2.313 2.291 5.085 1.599 2.886 411.2121666_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 4.722 1.831 2.9235 2.048 2.944 4.2 3.356 1.883 411.2174123_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 9.744 10.898 10.4615 9.72 10.5925 10.9675 11.2575 11.0805 9.258 11.314 10.2555 9.7125 10.8255 11.087 10.9145 10.9925 11.1875 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 7.0165 6.917 6.8295 6.497 6.953 8.2835 7.758 8.617 4.959 7.0125 6.1225 5.402 6.2885 5.3075 5.9655 7.9305 7.7305 411.2357713_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 3.297 4.5245 3.11 2.421 3.404 4.881 4.303 1.73 1.526 5.683 5.387 1.261 5.3965 411.2393020_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 2.557 4.687 3.968 5.589 3.742 3.829 2.644 3.949 2.987 411.2727444_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 7.121 6.0195 5.9725 5.106 6.579 9.2935 8.0095 9.441 7.408 7.567 6.105 4.1945 6.7355 6.166 7.0615 8.3265 7.543 411.7095835_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 3.773 7.056 6.961 3.914 4.322 7.173 6.61 4.412 5.84 412.1937266_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 4.1105 5.341 4.0555 4.401 4.6495 4.8595 4.8505 4.9115 5.643 3.6315 5.31 5.112 3.865 5.246 6.062 4.2685 4.439 413.0621266_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 5.265 2.828 2.687 0.9485 0.951 7.1455 413.1037152_MZ C19H25NO7S_circa Un 1.0 None None None None Provisional assignment. 13E-tetranor-16-carboxy-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Omega-COOH-13E-tetranor-LTE4 None None None 5.5745 5.1285 5.3435 4.9105 4.561 4.566 5.742 4.6905 5.336 4.8375 6.733 4.694 4.128 5.6005 5.8305 5.164 5.2735 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 3.667 4.089 2.663 6.991 6.66 6.4485 6.8005 6.0515 4.541 4.321 6.484 6.98 5.071 5.1355 5.9145 5.559 413.1396432_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 5.086 3.6005 2.8705 5.539 4.012 4.6555 4.594 2.831 3.516 5.3885 2.076 4.426 1.7245 4.922 5.0625 5.327 413.1554381_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 1.837 2.3635 1.357 2.2605 1.432 1.72 2.053 2.296 3.77 3.849 2.45 413.1653366_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 3.877 8.3805 7.531 9.309 9.155 5.391 5.396 2.062 2.125 2.99 7.8025 5.905 4.0675 4.19 4.407 413.1694947_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 2.2075 8.4315 5.892 7.387 7.8215 5.6795 5.817 3.4 3.417 2.361 6.197 4.954 2.839 4.6275 5.019 413.1984228_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 6.0205 2.262 3.035 2.621 1.895 1.762 3.516 0.016 2.305 2.474 4.3955 3.55 0.959 413.2006601_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 9.0545 11.322 1.754 3.161 4.658 6.6115 6.521 2.823 4.248 3.377 2.0415 7.74 8.234 4.8255 3.706 413.2013159_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 2.09 8.2015 1.843 3.209 5.942 2.798 3.572 3.102 1.432 4.975 3.01 2.5705 2.7425 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 3.281 0.104 7.652 1.657 2.952 5.2895 2.3155 3.328 5.4325 3.066 3.595 4.999 4.1465 3.26 3.437 413.2084109_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 4.243 7.1515 7.924 6.771 6.585 6.251 7.279 4.2815 6.594 3.7255 9.454 7.079 413.2091061_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 1.724 4.507 0.216 4.982 6.0645 0.0355 1.295 6.164 3.9505 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 5.7075 5.233 6.6985 6.4815 5.836 6.1625 6.0255 5.7435 5.7495 6.215 5.8015 5.8175 5.8645 5.711 6.307 5.8285 6.2 413.2327573_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 2.322 4.5765 6.077 3.453 4.7065 4.1095 4.083 3.2 3.2105 5.436 3.0965 3.327 3.8885 3.2395 4.4365 2.738 3.9235 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 5.3805 5.972 5.652 4.9935 5.5115 4.9825 4.542 4.9755 5.1675 5.71 4.9385 4.5815 5.2555 4.7885 5.6505 4.5325 4.7285 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 6.343 7.339 7.3805 6.6505 6.8525 7.375 7.7135 7.204 6.458 7.5495 7.0965 6.173 6.9195 7.568 6.921 6.834 7.9265 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 0.005 0.996 0.9545 1.037 0.468 0.5985 1.093 0.011 4.1035 1.976 2.165 5.203 0.045 0.7285 2.774 413.2523769_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include 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 3.7935 1.462 1.706 4.8155 2.2505 5.065 6.409 4.613 4.0405 4.599 5.1 2.922 3.8275 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 3.1335 3.185 1.816 3.503 2.829 3.822 4.169 3.943 6.209 4.034 5.5455 5.003 4.117 3.046 4.123 413.2555996_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 0.05 5.444 5.758 4.752 413.2605498_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 11.6745 11.828 11.574 11.865 11.3515 11.541 11.202 11.518 11.7825 11.459 11.2695 11.1515 11.0145 11.5885 11.368 11.537 11.4925 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 13.1335 13.069 11.4385 11.5475 11.9425 13.6965 12.408 14.534 12.987 12.3145 12.404 12.428 11.018 11.7585 11.977 13.0985 12.609 414.1996763_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 6.025 4.323 3.458 5.602 4.995 414.2930928_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 3.277 4.7775 6.2015 5.8125 5.247 5.6445 5.534 5.7845 4.893 5.1225 4.174 5.565 6.245 6.561 5.182 6.1965 5.341 415.0846061_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 0.431 2.831 2.74 0.368 3.132 1.088 0.93 415.1689011_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 4.811 2.2585 6.009 5.117 6.0115 5.4025 6.443 4.9515 4.873 7.053 4.468 6.363 5.283 5.086 5.737 4.801 4.558 415.1753658_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 3.671 4.0475 2.937 2.997 5.6495 2.6625 6.8475 4.109 2.185 2.875 7.562 4.3385 3.5445 6.0835 4.935 4.0335 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 2.235 2.3575 3.2685 2.127 5.512 2.434 5.922 4.999 1.863 3.141 4.5345 2.3805 3.7415 6.46 3.342 5.376 415.1809966_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 7.3475 4.8705 9.1425 7.9485 8.2745 7.9895 9.0145 7.3805 5.593 4.7965 9.202 7.5415 3.7135 6.862 8.637 6.762 8.4245 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 6.1395 2.5375 5.5345 4.3235 7.1275 4.378 1.76 1.785 6.374 1.506 0.935 1.41 3.893 4.2415 5.168 415.1812300_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 5.6095 3.186 8.1525 7.388 9.716 7.7035 8.235 7.7095 5.5205 2.6305 6.4015 8.2185 2.641 6.764 6.5925 7.28 7.1855 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 4.226 4.989 6.206 5.255 8.082 6.7825 6.346 7.041 2.0365 2.847 6.187 5.8245 1.254 3.944 5.941 5.715 5.796 415.1819322_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 1.77 3.905 7.8435 6.542 4.606 5.367 6.598 5.6225 5.4285 5.298 2.694 2.435 1.863 5.7285 6.4115 5.95 415.2101513_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 2.696 3.2825 8.659 1.702 3.9045 3.9345 5.689 3.913 3.1585 3.97 4.9645 3.2875 4.6145 3.209 5.0965 4.651 415.2161019_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 2.58 4.819 7.0275 5.18 3.654 4.756 3.952 3.11 4.432 2.0655 415.2196858_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 7.881 5.7245 2.652 3.129 4.92 3.39 2.024 415.2211811_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 4.417 3.548 5.8685 0.423 1.318 2.599 4.0375 4.631 9.059 4.214 0.022 9.569 4.6985 7.8585 8.2315 3.129 415.2404086_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 11.0585 11.0445 11.258 10.564 11.033 11.7585 11.59 11.4385 10.8875 11.684 11.193 9.8895 11.2765 11.821 11.0255 11.588 12.1345 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 10.1545 9.2365 9.326 7.6385 9.1375 11.475 11.47 10.701 10.201 9.807 9.936 8.8555 8.474 9.4445 10.353 10.9475 11.0765 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 13.613 12.087 12.352 10.8435 12.0415 14.3335 12.606 13.9335 13.398 12.5895 12.82 11.877 11.933 13.177 13.0245 13.513 13.8475 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 3.187 2.787 1.817 0.4865 3.823 3.354 416.0628578_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 2.693 0.697 1.513 0.063 4.207 2.164 416.2238720_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 7.167 7.619 7.317 7.6935 6.913 6.895 5.749 7.263 7.919 7.365 6.927 7.6755 6.5675 7.3005 7.5945 7.1685 6.7675 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 4.282 5.593 1.425 5.116 4.2225 0.129 1.921 4.589 0.321 0.213 1.691 4.4715 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 0.945 3.354 0.0 6.695 0.212 417.1783034_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 5.3075 4.015 3.504 4.0335 4.805 6.344 4.507 6.1345 3.996 5.176 2.926 4.1645 417.1981060_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include 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 8.221 6.351 6.359 5.78 5.7305 6.1495 5.1055 3.313 3.8965 7.78 417.2067053_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include 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 4.5865 3.9575 4.088 3.1705 5.58 8.0125 8.3805 6.0765 5.0065 6.0925 1.599 2.646 6.593 3.963 5.8015 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 7.432 4.877 3.732 4.159 4.008 3.441 3.32 5.017 4.012 7.073 2.109 3.1265 3.222 4.3565 4.8045 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 5.2235 3.8455 1.6925 3.4095 5.0945 3.663 2.445 3.794 2.497 4.098 5.873 4.0725 3.0925 2.9605 8.526 2.483 3.613 417.2293377_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include 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 4.0585 6.355 6.2685 3.8935 4.501 7.4165 4.539 5.1845 5.893 6.4935 3.117 5.5575 6.7195 4.4935 3.325 4.143 3.82 417.2563087_MZ C26H41O4_circa Un 1.0 None None None None Provisional assignment. 11'-carboxy-alpha-tocopherol is a dehydrogenation carboxylate product of 11'-hydroxy-a-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate. The tocopherols ( a-tocopherol , b-tocopherol ,r-tocopherol and d-tocopherol ) and their corresponding tocotrienols are synthesized by plants and have vitamin E antixoidant activity (see pathway vitamin E biosynthesis ). They differ in the number and location of methyl groups on the chromanol ring. The naturally occurring form of a-tocopherol is (2R,4'R,8'R)-a-tocopherol (synonym (R,R,R)-a-tocopherol). Synthetic a-tocopherols are a racemic mixture of eight different R and S stereoisomers. Only the 2R forms are recognized as meeting human requirements. The in vivo function of vitamin E is to scavenge peroxyl radicals via its phenolic (chromanol) hydroxyl group, thus protecting lipids against free radical-catalyzed peroxidation. The tocopheryl radical formed can then be reduced by reductants such as L-ascorbate. Other major products of a-tocopherol oxidation include 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 9.571 8.6255 8.981 8.2095 8.803 10.7015 9.5695 9.8355 9.674 10.0015 9.4435 8.8535 8.8295 10.2705 9.045 9.326 10.3165 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 9.461 8.55 8.522 7.601 7.9745 10.6955 10.7165 9.056 8.789 8.852 9.0345 5.8655 7.8205 8.3035 9.669 10.2065 10.413 417.3313375_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 3.781 7.464 8.891 4.255 7.273 6.4 5.2105 5.1865 1.933 4.936 1.2055 6.201 6.488 4.189 7.004 6.56 6.8225 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 5.908 9.819 10.388 7.1605 11.049 5.9115 7.907 8.1565 8.0715 8.6595 6.764 5.4445 9.9175 9.552 8.587 9.7705 8.927 418.2137120_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 4.092 2.138 5.496 5.0835 4.951 4.324 3.583 3.2435 5.146 5.682 2.889 3.24 1.426 3.208 418.2137210_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 7.3735 8.1835 7.753 8.1055 7.71 8.45 8.732 9.19 6.9955 8.887 6.542 9.0125 9.1055 8.107 6.447 7.311 9.334 418.7168168_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 5.183 6.154 5.166 3.6215 6.6865 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 3.39 5.117 3.422 2.363 3.5485 3.2535 4.8585 4.999 0.913 6.3405 2.446 3.651 4.049 4.08 3.3925 419.2173786_MZ C27H48O3_circa Un 1.0 None None None None Provisional assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane (25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol None None None 6.671 8.269 9.4715 7.1455 8.401 7.927 8.348 8.4175 5.358 8.609 8.318 6.3095 8.7415 7.13 8.607 8.2875 8.77 419.2243465_MZ C27H48O3 Un 1.0 None None None None Putative assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane (25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol None None None 6.215 3.399 7.622 4.8925 5.818 8.987 8.1515 8.4635 4.601 7.7945 6.655 4.9515 7.171 7.051 7.2735 7.8775 8.212 419.2337939_MZ C27H48O3 Un 1.0 None None None None Putative assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane (25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol None None None 7.538 6.176 7.6835 6.9055 7.194 9.585 8.541 8.381 7.439 8.48 8.178 7.389 8.014 8.3065 8.11 7.9425 8.8075 419.2437496_MZ C27H48O3 Un 1.0 None None None None Putative assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane (25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol None None None 1.852 2.297 5.421 4.873 5.3235 4.239 2.712 3.4765 6.5065 2.011 5.0575 5.904 6.2835 2.5415 4.705 419.2491751_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 9.123 9.6785 9.0705 9.418 9.4405 8.2365 7.649 8.6585 9.7985 8.9915 8.343 9.2255 8.854 8.835 9.366 8.812 8.5285 419.2790426_MZ C27H48O3 Un 1.0 None None None None Putative assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane (25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol None None None 4.056 4.502 2.484 3.1635 2.9745 3.684 3.035 3.773 4.9005 4.82 3.3065 5.6865 3.844 4.501 420.1502868_MZ C27H48O3_circa Un 1.0 None None None None Provisional assignment. 5-b-Cholestane-3a ,7a ,12a-triol or 3b,5a,6b-Cholestanetriol or 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane (25R)-5beta-cholestane-3alpha; 7alpha; 26-triol; (3alpha; 5beta; 7alpha)-Cholestane-3; 7; 26-triol; 3alpha; 7alpha; 26-Trihydroxy-5beta-cholestane; 5 beta-Cholestane-3 alpha; 7 alpha; 26-triol; 5beta-cholestan-3alpha; 7alpha; 26-triol; 5beta-Cholestane-3alpha; 7alpha; 26-triol; Cholestane-3; 7; 26-triol None None None 3.638 10.137 9.311 10.8815 7.404 4.79 7.742 4.6375 10.774 7.9525 3.0835 10.419 6.7125 6.2245 6.1505 9.725 6.903 420.3213645_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 0.336 0.417 3.02 1.729 0.86 0.721 1.202 421.0738425_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 6.983 6.699 2.135 2.947 1.936 2.67 5.62 5.399 3.824 421.2200281_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 6.274 8.0665 4.286 6.708 5.469 6.9045 5.4535 4.214 6.977 5.11 4.887 5.866 5.8655 5.148 5.2825 6.7725 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 7.3905 7.329 7.9125 7.202 7.59 9.1925 8.949 8.8245 6.629 9.273 8.493 6.2825 8.7805 8.8415 7.2325 8.4805 9.8575 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 8.78 8.798 10.5705 8.903 9.6305 9.907 9.9875 10.1655 8.792 8.3895 9.853 9.664 8.5905 9.81 9.029 9.314 9.8685 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 7.001 6.7655 6.6965 6.9835 5.5385 7.3375 7.1905 7.3315 6.9765 6.9285 8.341 7.321 7.4785 8.4195 6.668 7.1215 7.8795 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 9.9535 8.536 8.76 5.6845 7.162 10.5165 8.3225 10.1355 9.422 7.0495 9.2925 6.953 6.9475 8.662 9.175 8.888 10.95 421.2594390_MZ C25H38O4 Un 1.0 None None None None 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0) (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid None None None 9.5895 9.3795 7.5835 8.0955 10.148 9.983 9.7975 10.83 8.819 6.5795 10.932 9.445 7.313 9.896 9.59 8.6815 10.181 421.2594733_MZ C25H38O4 Un 1.0 None None None None 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0) (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid None None None 7.68 6.853 7.0595 5.428 7.4455 8.7195 9.1845 7.6445 6.7365 6.8435 10.4735 6.254 8.8925 9.011 9.3375 6.8145 8.254 421.2594873_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 7.098 5.794 5.366 5.2775 6.0655 7.9145 7.835 8.395 7.0785 6.274 8.6835 7.4245 6.891 7.6205 7.007 6.9105 8.544 421.2964286_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 5.679 5.6535 6.046 6.494 5.1725 6.1995 6.305 6.499 5.4075 5.151 6.683 5.634 6.6165 6.9795 5.66 6.7555 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 7.4025 7.304 3.2645 5.999 6.1855 4.2 4.001 3.6735 4.4615 6.195 5.5605 3.2005 4.696 3.979 4.088 6.3885 421.7046138_MZ C25H38O4_circa Un 1.0 None None None None Provisional assignment. 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0) (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid None None None 6.0675 5.344 5.995 8.2765 5.527 5.578 4.372 4.9895 7.922 6.3745 9.069 6.9395 7.2565 5.1485 7.9055 422.2052774_MZ C25H38O4_circa Un 1.0 None None None None Provisional assignment. 7b-Hydroxy-3-oxo-5b-cholanoic acid or Monoglyceride (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) or Monoglyceride (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0/0:0) (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oate; (5b; 7b)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholan-24-oate; 7b-Hydroxy-3-oxo-5b-cholan-24-oic acid; 7b-Hydroxy-3-oxo-5b-cholanoate; 7b-Hydroxy-3-oxo-5b-cholanoic acid None None None 6.248 3.893 4.8045 6.604 5.375 4.1295 4.526 5.568 6.73 5.9305 4.186 8.2145 6.219 6.2775 2.89 5.888 6.9115 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 4.1975 7.833 1.703 3.403 2.879 8.549 4.36 7.708 3.022 5.418 5.442 4.943 2.211 423.0924509_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 7.525 9.719 7.5575 8.4975 8.791 7.4775 6.879 8.055 7.7985 6.865 8.8275 7.365 8.577 6.4275 9.035 8.6735 7.855 423.0930508_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 6.9145 9.163 7.8725 8.1305 8.518 8.1945 6.8105 8.383 8.01 5.75 8.7605 7.528 8.4525 4.0345 9.1575 8.541 7.1845 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 2.293 3.6455 4.2355 1.253 4.161 5.4425 8.2575 5.8855 4.7785 4.145 2.056 2.9375 1.053 4.0835 6.266 6.1305 4.548 423.2055800_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 3.296 2.1785 3.3685 3.099 2.5775 4.534 4.3025 4.376 1.945 2.329 2.582 1.952 2.68 3.819 4.151 2.9175 4.7675 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 1.1995 0.1605 2.022 1.337 0.6115 2.201 1.494 0.4825 0.004 1.3555 0.622 0.3345 1.09 0.7755 4.239 2.2075 3.5835 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 4.308 4.8205 2.6675 3.2315 3.91 3.991 0.15 3.4525 3.745 423.2403047_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 9.3575 9.472 4.779 5.125 7.744 10.0715 7.814 7.534 4.891 7.5995 9.5105 5.9245 7.782 8.2065 5.878 6.151 8.2075 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 5.47 6.869 7.323 3.645 9.3015 7.0695 6.295 6.7775 5.7225 6.8335 6.2815 4.965 6.89 7.0175 5.755 7.308 7.6355 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 6.0685 4.4 5.4445 4.715 5.553 6.449 5.453 6.4595 5.331 6.074 6.058 5.576 5.1565 6.149 4.6375 5.678 6.4495 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 10.0375 8.8685 9.599 9.4865 9.1885 11.027 9.7245 10.161 9.8345 9.95 10.177 9.4675 9.559 10.2525 8.767 9.5445 10.5975 423.2582006_MZ C24H40O6 Un 1.0 None None None None 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 9.323 7.0925 7.7915 8.28 8.373 10.3415 8.6695 9.1315 8.538 9.318 9.3345 8.326 8.8115 9.9595 7.4205 8.6265 9.7925 423.2680859_MZ C24H40O6 Un 1.0 None None None None 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 8.564 7.9395 7.966 7.81 8.4165 9.7875 9.1395 9.94 9.393 9.218 9.369 9.532 9.2865 9.573 7.9575 8.913 9.8385 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 10.938 9.994 10.0915 9.9295 10.3575 11.998 10.4345 11.6045 10.885 10.056 12.347 10.653 10.8455 11.7325 10.4645 10.516 11.938 423.2744597_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 11.8365 10.727 11.895 10.279 9.6285 13.565 11.12 12.6475 12.768 10.104 10.9545 12.7775 9.747 11.619 11.2475 11.9375 12.2595 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 9.1535 9.5255 7.587 10.085 8.8975 10.9435 10.1255 10.823 10.3435 9.8005 10.0465 9.764 8.8895 9.685 9.584 9.135 9.9335 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 8.5645 7.8715 4.895 5.8545 7.176 10.3115 10.226 9.478 6.3955 7.0455 8.011 7.2355 4.573 6.071 7.7585 8.0525 8.6805 423.3091621_MZ C24H40O6 Un 1.0 None None None None 1b-Hydroxycholic acid or 3b,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 2b,3a,7a,12a-Tetrahydroxy-5b-cholanoic acid or 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid or 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1,3,7,12-Tetrahydroxycholan-24-oic acid or 3a,4b,7a,12a-Tetrahydroxy-5b-cholanoic acid or 1b,3a,7b-Trihydroxy-5b-cholanoic acid or 3a,7b,21-Trihydroxy-5b-cholanoic acid 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholan-24-oic acid; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoate; 1b; 3a; 7a; 12a-Tetrahydroxy-5b-cholanoic acid; 1b-Hydroxycholate None None None 5.5335 5.987 3.15 2.299 3.278 3.648 3.2795 3.794 3.518 5.304 6.606 5.882 3.5875 4.741 3.535 3.839 424.2414282_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 5.306 4.311 4.031 4.632 3.6945 3.827 4.091 1.761 3.602 2.077 424.2783339_MZ C25H47NO4 Un 1.0 None None None None Putative assignment. Oleoylcarnitine or Vaccenyl carnitine or Elaidic carnitine or 11Z-Octadecenylcarnitine (Z)-(+-)-3-carboxy-N; N; N-trimethyl-2-((1-oxo-9-octadecenyl)oxy)-1-Propanaminium; Acylcarnitine C18:1; Oleoyl-L-carnitine; Oleoylcarnitine None None None 3.907 2.661 4.419 2.509 3.4065 5.124 3.8305 4.6765 4.5745 3.5575 5.7145 4.237 4.2795 3.0845 4.045 4.8475 4.9305 425.1460522_MZ C25H47NO4_circa Un 1.0 None None None None Provisional assignment. Oleoylcarnitine or Vaccenyl carnitine or Elaidic carnitine or 11Z-Octadecenylcarnitine (Z)-(+-)-3-carboxy-N; N; N-trimethyl-2-((1-oxo-9-octadecenyl)oxy)-1-Propanaminium; Acylcarnitine C18:1; Oleoyl-L-carnitine; Oleoylcarnitine None None None 5.123 4.0245 3.519 3.344 1.3925 3.63 4.097 3.328 5.32 3.695 6.636 1.4855 4.8545 5.233 425.1793808_MZ C25H47NO4_circa Un 1.0 None None None None Provisional assignment. Oleoylcarnitine or Vaccenyl carnitine or Elaidic carnitine or 11Z-Octadecenylcarnitine (Z)-(+-)-3-carboxy-N; N; N-trimethyl-2-((1-oxo-9-octadecenyl)oxy)-1-Propanaminium; Acylcarnitine C18:1; Oleoyl-L-carnitine; Oleoylcarnitine None None None 4.035 3.593 3.602 6.802 6.6505 4.652 4.149 5.769 1.871 3.0555 1.237 425.1909118_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 4.545 4.256 6.907 7.697 4.841 4.9855 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 0.371 2.489 2.0175 3.474 0.505 0.939 2.747 3.25 425.2425105_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 8.292 8.0285 8.077 6.282 8.951 8.6685 9.321 7.7585 6.1925 8.56 9.245 6.8015 8.6375 8.3615 8.482 8.082 8.637 425.2537116_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 9.4505 6.759 8.828 8.9175 9.055 9.981 9.0085 9.2915 8.397 10.0575 9.5345 8.7405 9.075 10.022 9.175 9.167 9.7045 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 4.916 2.064 0.802 3.9985 3.0015 4.7295 2.001 4.301 3.282 3.815 4.209 2.006 3.909 3.5285 3.0295 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 4.907 2.432 5.913 3.759 5.029 2.931 4.444 4.662 3.851 5.477 5.339 4.839 426.2617999_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 2.727 0.03 0.255 7.901 5.748 3.08 5.07 0.459 4.884 0.606 1.914 1.219 3.51 427.0825115_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 5.496 5.3775 4.483 5.262 4.7595 4.531 5.384 5.708 4.8005 3.3715 7.3925 3.884 5.3525 4.096 6.3935 5.6055 5.7735 427.1608882_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 4.0365 5.931 2.035 2.876 3.013 3.192 3.666 3.524 3.938 3.968 3.732 1.5105 2.2835 4.974 4.067 427.1737353_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 4.091 6.509 4.479 1.72 4.274 2.665 427.1814473_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 5.72 5.4845 11.893 6.303 2.731 7.6805 6.971 7.052 6.0935 3.003 5.601 6.8225 2.124 7.459 6.7465 7.3455 5.369 427.1822765_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 3.007 6.7415 1.981 4.424 5.464 6.045 3.7625 4.462 3.104 2.215 2.8045 5.016 6.042 427.1826866_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 5.183 2.338 3.767 4.958 4.2105 3.51 0.946 1.364 3.495 3.5075 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 7.52 4.638 4.013 4.5565 5.1825 5.744 3.75 5.198 3.302 3.597 2.927 427.2087802_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 6.84 3.049 5.57 5.8925 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 3.863 3.041 7.8 4.1615 6.565 3.882 3.933 8.8495 3.532 3.009 427.2611990_MZ C10H15N5O10P2_circa Un 1.0 None None None None Provisional assignment. Adenosine 3',5'-diphosphate or dGDP or ADP Adenosindiphosphorsaeure; Adenosine 5'-pyrophosphate; Adenosine diphosphate; Adenosine pyrophosphate; Adenosine-5'-diphosphate; Adenosine-5-diphosphate; Adenosine-diphosphate; ADP None None None 2.304 1.926 4.356 1.866 2.177 3.939 4.896 2.068 2.1895 1.512 3.397 427.2622665_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 9.189 9.065 8.6265 7.8395 8.0375 8.055 7.1015 8.4455 9.0735 7.8625 7.7475 5.002 7.974 9.0285 8.3645 8.4495 9.1865 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 12.3595 11.829 11.854 12.299 11.8215 12.665 11.725 12.362 11.996 12.124 12.2005 12.303 11.6335 12.555 11.966 12.188 12.2625 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 2.319 2.671 4.221 1.5595 1.989 3.112 1.362 0.0 3.235 4.0785 4.54 5.323 428.1471618_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 3.98 9.019 4.365 2.761 5.9905 4.3 2.296 7.5065 4.733 3.894 5.015 3.2575 428.1483329_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 1.501 2.783 0.0 4.387 4.993 0.13 6.571 2.847 0.081 0.526 1.848 428.1495144_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 3.022 3.253 1.435 2.582 5.144 5.643 7.508 2.447 2.976 3.167 428.2104231_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 4.963 3.741 3.525 4.294 3.512 1.649 2.007 6.288 429.1136210_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 6.496 8.6805 6.215 7.1945 7.188 7.447 5.9345 7.314 7.1505 5.1015 7.7315 6.288 7.592 3.839 7.944 7.2175 6.4485 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 6.634 8.9255 6.7075 7.639 8.0665 7.1945 6.351 7.617 6.4925 6.5475 8.116 6.616 7.754 5.276 8.0045 7.5905 7.276 429.1547779_MZ C23H27FN4O2 Un 1.0 None None None None Putative assignment. Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States. Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron None None None 6.6265 4.8245 7.533 5.9155 3.719 5.7565 8.25 4.9305 7.19 6.4015 7.418 5.209 5.063 7.55 5.602 7.2345 5.057 429.1589424_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 5.599 5.868 7.07 3.559 5.9505 6.824 6.5605 7.704 5.6485 6.255 2.346 6.9115 5.205 7.16 6.858 3.8285 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 1.605 1.532 2.6155 0.522 2.452 3.4815 4.459 3.9685 0.207 5.191 2.479 1.337 3.951 3.572 3.8665 3.8985 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 5.913 3.902 11.0395 5.4285 6.785 7.0455 8.4375 5.3955 3.009 4.678 4.3365 6.52 3.673 7.298 6.0255 7.041 6.73 429.1949824_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 3.5875 6.4055 8.579 6.3405 6.3415 8.5355 8.5705 7.5875 6.822 4.089 8.154 8.1225 1.54 6.53 7.1695 7.9855 4.398 429.1952917_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 3.666 6.0885 7.473 5.5065 4.865 7.6945 8.531 6.8125 6.391 5.132 5.487 6.5995 1.311 5.0505 6.8285 8.2035 4.937 429.1956662_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 4.515 2.409 8.8715 4.478 4.1805 4.5985 6.652 5.761 3.5775 3.899 4.528 0.049 6.077 5.9425 5.4845 3.8035 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 5.022 4.795 9.217 8.2605 9.509 9.4725 8.386 5.5225 5.513 2.948 8.2905 1.292 7.4045 7.7945 5.4705 429.1960527_MZ C23H27FN4O2 Un 1.0 None None None None Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States. Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron None None None 1.957 3.342 7.363 3.0485 4.7785 5.336 5.364 1.89 0.506 3.3645 1.518 2.12 5.3225 4.574 4.906 429.2240956_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 6.623 9.567 11.0555 4.8385 8.0125 10.652 9.005 12.6835 8.027 7.276 4.528 8.795 5.5885 5.084 9.311 8.732 4.0075 429.2755324_MZ C23H27FN4O2 Un 1.0 None None None None Putative assignment. Risperidone is an atypical antipsychotic medication approved in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome. Generally lower doses are used for autistic spectrum disorders than are used for schizophrenia and other forms of psychosis; Risperidone is a very strong dopamine blocker (antagonist); Risperidone is a very strong dopamine blocker (antagonist); i.e., it inhibits functioning of postsynaptic dopamine receptors. An anxiolytic agent and a serotonin receptor agonist belonging to the azaspirodecanedione class of compounds. Its structure is unrelated to those of the benzodiazepines, but it has an efficacy comparable to diazepam; i.e., it inhibits functioning of postsynaptic dopamine receptors. Risperidone (Belivon, Rispen, Risperdal; in the United States) is an atypical antipsychotic medication. It was approved by the United States Food and Drug Administration (FDA) in 1993. It is most often used to treat delusional psychosis (including schizophrenia), but risperidone (like other atypical antipsychotics) is also used to treat some forms of bipolar disorder, psychotic depression and Tourette syndrome; risperidone has received approval from the Food and Drug Administration (FDA) for symptomatic treatment of irritability in autistic children and adolescents. Risperidone is now the most commonly prescribed antipsychotic medication in the United States. Belivon; Buspirone; Rispen; Risperdal; Risperdal M-Tab; Risperidone; Spiron None None None 10.8185 10.7165 9.7985 9.4265 10.122 11.766 10.8605 11.853 10.562 10.9255 10.432 9.525 10.0095 10.4925 9.9635 11.07 11.2495 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 7.9275 8.206 6.542 5.7385 7.159 9.046 8.209 9.6405 8.2435 7.706 7.5375 6.8845 6.502 7.2085 7.244 8.747 8.232 430.2234456_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 3.2135 9.137 3.258 3.9695 3.547 4.661 2.557 4.716 2.8475 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 8.972 8.86 9.7385 7.466 9.668 10.3135 9.9205 10.248 8.3325 10.231 9.1425 6.994 9.932 9.8335 9.0365 9.978 10.4575 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 3.099 0.563 4.342 3.996 3.061 2.6335 4.886 5.7935 4.293 4.338 3.762 3.917 3.395 1.6905 1.037 5.053 3.9315 430.7097433_MZ C23H41NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine 3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine None None None 9.0575 7.597 8.559 10.438 6.0465 7.837 6.5165 7.185 9.871 8.762 10.94 8.787 9.3305 4.874 7.6805 9.5165 430.7098731_MZ C23H41NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine 3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine None None None 11.237 9.058 10.4465 12.481 9.0645 10.031 8.623 9.603 12.1925 10.5165 7.031 13.039 10.9815 11.505 8.7995 10.103 11.8305 431.1360217_MZ C23H41NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine 3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine None None None 5.1125 7.5295 5.809 5.7355 7.1085 5.3955 5.415 6.1755 3.711 5.712 7.2455 4.8545 7.0475 5.4215 7.415 6.9765 6.5275 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 3.4905 6.9155 3.029 1.975 4.2865 1.23 3.472 1.475 6.035 431.2102204_MZ C23H41NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine 3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine None None None 10.1305 8.445 9.4195 11.4535 7.997 8.9315 7.84 8.707 11.123 9.575 5.8905 12.0015 9.9535 10.4615 8.005 9.1045 10.8125 431.2102419_MZ C23H41NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine 3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine None None None 7.079 8.1255 9.017 6.773 7.4005 9.9185 11.207 9.717 7.9305 4.7345 6.9595 7.519 2.81 8.0925 9.07 9.978 8.658 431.2107311_MZ C23H41NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine 3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine None None None 8.292 10.243 9.75 8.983 9.183 11.915 11.838 11.374 9.85 8.058 8.214 10.231 6.4635 9.525 10.02 11.7905 8.58 431.2882455_MZ C23H41NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine 3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine None None None 10.9965 10.2985 11.046 11.944 9.7375 11.3605 9.832 10.7765 11.991 10.567 10.1935 11.678 10.276 12.0065 9.7975 10.892 11.0165 431.3086398_MZ C23H41NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecadienoylcarnitine 3-Hydroxy-9(Z); 12(Z)-hexadecadienoylcarnitine; 3-Hydroxy-9; 12-hexadecadienoylcarnitine; 3-Hydroxy-9Z; 12Z-hexadecadienoylcarnitine None None None 11.923 11.7835 11.0695 10.7555 11.437 12.4225 11.604 13.0625 11.9395 11.8015 11.7055 11.2695 11.27 11.9735 11.2435 12.085 12.145 431.3172129_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 3.2835 2.145 2.731 4.429 4.064 3.344 5.523 3.21 431.3177152_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 4.2545 3.3325 2.13 2.847 4.4235 3.652 3.2985 4.0685 3.863 2.792 3.472 2.559 3.281 432.1750634_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 5.143 5.49 3.942 5.4085 4.9165 4.161 5.069 4.8355 5.0075 3.954 6.413 5.3 3.9565 4.85 5.853 4.317 4.501 432.2110806_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 6.661 2.984 6.6335 432.2116365_MZ C21H39O7P_circa Un 1.0 None None None None Provisional assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 2.842 3.2625 2.2155 4.422 2.424 3.675 3.308 3.8665 3.958 2.827 432.2508978_MZ C21H39O7P_circa Un 1.0 None None None None Provisional assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 8.202 7.2315 8.537 6.711 8.3565 9.438 8.8605 9.3005 7.4925 9.173 8.31 7.544 8.7345 8.742 8.443 9.0205 9.3045 433.1577585_MZ C21H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 6.6815 4.546 5.4985 5.8065 5.663 3.7755 5.1555 5.396 6.317 4.678 7.367 4.1845 4.696 4.269 6.907 4.5625 5.755 433.2210111_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 3.66 4.587 2.8985 3.2755 2.117 1.618 6.0815 3.379 4.6645 3.499 2.524 2.8075 3.603 6.687 4.603 1.8135 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 8.1605 7.1845 9.3955 3.229 8.877 10.4115 9.852 8.8585 7.6855 9.6065 7.4145 6.248 9.27 9.2305 8.226 9.125 10.039 433.3237262_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 2.657 7.017 9.175 8.596 6.3835 6.2495 6.8945 3.961 5.06 1.2995 5.979 8.9 8.467 5.94 7.5215 8.6185 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 5.341 7.8015 7.786 4.9325 7.951 6.6415 7.087 7.5045 7.1795 6.466 3.8745 5.323 7.72 7.3515 6.7765 8.16 8.0125 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 0.708 5.8725 4.607 5.029 5.2755 4.9455 0.3105 4.2535 4.151 2.245 3.9065 5.3945 4.5295 5.278 6.097 433.3264317_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 4.137 9.7425 9.982 4.1735 9.814 8.6225 7.7785 9.4465 7.4975 7.468 5.4735 6.272 9.6915 8.387 7.9235 9.846 9.5725 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 4.959 8.7235 8.468 0.009 8.6945 5.896 6.9765 8.023 5.866 6.6125 4.719 4.4145 9.311 7.619 7.2825 8.5665 8.1445 433.3314227_MZ C21H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 4.418 6.006 7.772 8.5695 1.498 3.725 7.183 8.627 7.223 4.7605 4.8845 433.3322491_MZ C21H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 4.296 1.236 3.954 1.361 1.977 433.3324778_MZ C21H39O7P Un 1.0 None None None None Putative assignment. LPhosphatidic Acid (0:0/18:2(9Z,12Z)) or LPhosphatidic Acid (18:2(9Z,12Z)/0:0) 2-(9Z; 12Z-Octadecadienoyl)-phosphatidic acid; 2-Linoleoyl-glycero-3-phosphate; LPA(0:0/18:2); LPA(0:0/18:2n6); LPA(0:0/18:2w6); LPA(18:2); Lysophosphatidic acid(0:0/18:2); Lysophosphatidic acid(0:0/18:2n6); Lysophosphatidic acid(0:0/18:2w6); Lysophosphatidic acid(18:2) None None None 4.693 5.4655 3.2805 4.6475 5.0885 4.448 3.2785 4.747 2.6325 6.541 4.766 3.361 3.36 3.7095 1.98 433.3331139_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 5.434 6.7225 7.0235 4.431 6.396 8.104 5.039 5.819 4.6745 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 6.018 5.6885 6.49 6.4735 4.515 4.5215 5.8215 4.087 6.204 4.6095 6.122 5.1555 3.209 6.5285 5.3205 5.5135 4.818 434.1906242_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 11.577 12.2375 11.372 12.4455 11.5615 10.5275 10.1525 10.8635 11.829 10.7155 11.905 12.556 10.6655 11.444 11.249 11.118 10.6885 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 6.2875 0.068 10.244 3.4115 0.816 8.095 5.61 10.5745 1.703 434.2522717_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 5.9455 5.6485 5.57 4.419 2.454 3.667 4.247 2.206 6.531 3.804 3.997 5.2515 434.6473953_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 6.9165 1.844 5.736 7.0345 5.135 5.685 4.19 3.76 4.051 435.0809070_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 8.057 8.395 5.934 7.4465 3.815 6.6055 7.7375 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 2.679 3.458 1.391 3.7755 3.434 0.479 2.649 435.1548435_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 5.924 5.816 4.766 4.403 4.5415 3.795 4.401 4.244 5.4285 3.187 6.259 4.558 3.685 1.866 5.3725 3.0405 4.326 435.1653719_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 4.161 4.119 3.253 3.187 6.431 3.906 2.384 3.181 4.713 2.376 435.1736343_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 6.549 6.1205 5.944 6.0465 5.389 4.7095 5.7715 5.7365 6.4285 5.03 7.6745 5.3435 5.2385 5.24 7.329 5.6075 5.968 435.1804514_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 1.83 1.445 1.637 3.34 1.135 1.077 3.061 1.468 2.011 435.2352824_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 8.6005 6.5765 9.0955 7.516 8.2625 9.461 9.2855 8.202 7.799 9.7745 9.2775 7.151 8.7135 8.8395 8.168 8.5865 9.63 435.2771915_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 3.0705 5.399 5.006 4.763 6.337 6.116 5.864 6.8925 5.3475 4.8405 4.859 4.773 4.363 4.4835 5.4575 6.7515 5.7345 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 2.5065 2.903 4.544 5.4265 1.9745 5.021 2.362 4.426 4.861 6.58 4.552 2.4365 4.2835 4.309 3.189 4.9795 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 2.5445 3.641 2.3985 4.456 2.318 2.707 2.78 4.445 4.3 4.62 3.208 4.266 4.632 436.2272977_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 4.8575 2.1595 3.062 4.14 3.302 436.2647761_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 5.889 5.723 4.173 6.708 5.9505 7.1485 5.652 6.5885 4.5955 5.77 5.0955 2.1155 4.3485 6.648 436.2842744_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 4.637 2.244 5.889 0.842 5.427 2.256 3.4945 437.0974003_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 2.046 9.645 8.924 5.6135 8.3965 8.148 9.0755 437.1535503_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 4.423 4.862 4.29 3.8765 3.473 3.007 3.339 3.4385 4.6095 2.335 5.0715 3.616 3.871 4.46 2.791 3.856 437.1707867_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 6.0065 4.9285 5.1345 4.781 4.2135 3.5675 3.981 5.0025 5.6895 4.2 6.49 4.113 4.362 4.219 6.5805 4.573 5.377 437.1887597_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 5.735 6.165 5.755 5.2155 5.447 4.844 5.9605 5.151 5.4785 5.1735 7.0045 4.862 4.8295 5.167 6.8885 5.4505 5.4595 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 8.373 10.2715 12.4715 8.4465 10.6555 12.413 10.639 11.6405 13.2465 10.559 8.4475 12.5195 9.9535 5.935 13.574 12.601 7.7255 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 4.882 5.038 4.699 4.078 3.334 3.495 3.623 437.2343691_MZ C23H45NO5_circa Un 1.0 None None None None Provisional assignment. 3-Hydroxyhexadecanoylcarnitine or 2-Hydroxyhexadecanoylcarnitine a-Hydroxyhexadecanoylcarnitine; a-Hydroxypalmitoylcarnitine; alpha-Hydroxyhexadecanoylcarnitine; alpha-Hydroxypalmitoylcarnitine None None None 8.6545 8.1685 8.145 8.81 9.476 8.0275 7.3 7.257 8.6215 9.0525 7.5785 8.0615 8.786 7.6055 9.1885 7.499 8.4305 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 3.811 4.247 5.8335 3.206 4.447 3.9145 4.5575 4.096 2.212 3.099 6.399 2.659 4.736 4.973 5.0565 4.109 5.2015 437.2906932_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 10.3285 9.667 8.985 8.268 10.389 7.971 9.058 8.1335 8.987 10.2225 11.67 5.386 9.835 8.9065 10.4015 9.2315 10.9445 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 9.045 9.1485 8.613 10.998 6.4 8.8265 8.429 9.554 9.6665 7.8985 7.066 10.6165 7.236 9.361 8.896 8.7835 9.3725 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 8.418 8.056 7.6 8.2955 7.621 8.091 7.357 7.134 7.915 7.836 8.3805 6.922 7.216 7.8705 7.6305 7.8865 8.881 437.2909659_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 9.7405 10.1015 9.4115 10.566 8.9855 8.9485 8.8705 9.4065 9.865 9.5865 9.3805 9.554 8.703 9.402 9.801 9.4225 9.8905 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 3.194 0.0625 5.226 0.533 6.1805 1.6695 2.488 0.422 6.454 4.63 1.674 0.698 1.9305 438.1811092_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 5.292 5.34 4.5665 4.768 5.252 5.2545 5.2935 4.9965 4.76 4.951 5.564 3.143 3.928 4.4115 5.2685 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 3.933 4.711 4.045 2.592 2.07 3.985 4.682 7.978 5.282 8.537 4.21 3.841 7.02 6.521 5.127 438.2095537_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 6.991 7.3445 7.082 6.595 6.024 5.724 6.8145 6.545 7.176 6.1815 7.3575 6.369 5.8675 6.486 7.9655 6.566 6.7185 439.1698106_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 5.286 4.127 4.245 4.6495 5.153 3.1335 4.512 4.0235 5.0115 3.627 5.6925 3.147 3.666 3.8455 5.6215 3.9695 4.986 439.1856642_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 7.9005 7.259 7.675 6.068 8.191 8.1155 8.5915 8.296 7.198 6.7105 8.72 7.671 7.3745 3.504 8.6875 7.845 7.1305 439.1860558_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 4.576 5.09 4.74 4.342 4.265 4.093 5.0685 4.05 4.506 4.056 5.768 3.683 3.451 3.3145 6.1115 4.457 4.419 439.1872850_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 7.172 3.195 1.477 0.173 8.063 0.916 0.825 439.1876034_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 5.8485 4.15 7.1695 3.5635 7.6955 7.9035 7.9825 7.0405 6.234 6.136 7.1465 4.671 6.3375 7.817 7.1815 6.048 439.1885095_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 5.049 4.696 2.618 5.1985 4.829 3.232 4.5925 3.36 4.237 3.355 439.1986474_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 4.303 4.903 3.985 6.764 4.641 5.852 5.089 5.681 4.5855 4.399 4.836 3.57 5.094 7.5375 439.2172891_MZ C19H19N7O6_circa Un 1.0 None None None None Provisional assignment. Folic acid is a member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid, being biochemically inactive, is converted to tetrahydrofolic acid and methyltetrahydrofolate by dihydrofolate reductase. These folic acid congeners are transported across cells by receptor-mediated endocytosis where they are needed to maintain normal erythropoiesis, synthesize purine and thymidylate nucleic acids, interconvert amino acids, methylated tRNA, and generate and use formate. Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. Acifolic; Cytofol; Dosfolat B activ; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folic acid; Folicet; Folipac; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3; 4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1; 4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin Bc None None None 10.36 10.6095 10.285 9.9605 9.4315 9.303 10.079 9.928 10.4555 9.555 10.8795 9.747 9.2785 9.932 11.4315 10.0105 10.098 439.2214753_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 5.8875 6.3465 6.625 5.177 6.6105 6.113 7.251 6.4395 5.9015 8.0245 6.251 4.409 7.06 5.3555 6.4995 6.777 7.0425 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 7.9365 6.087 8.465 7.7175 7.7545 9.5855 9.166 8.707 6.528 9.119 8.236 7.471 8.6345 8.4905 8.0695 8.7945 9.187 439.2658003_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 4.5735 5.389 5.3075 4.592 2.9995 4.151 4.722 0.756 4.731 439.3068436_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 7.277 7.153 6.489 3.045 6.824 8.198 7.48 7.583 6.7375 4.37 5.7985 4.482 5.4875 3.819 6.401 8.0185 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 3.483 3.8155 3.968 4.6295 4.002 3.1455 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 5.444 3.679 4.2115 4.4245 3.484 4.3335 6.111 6.062 2.799 4.692 3.3595 3.9115 5.975 6.517 3.803 4.3065 440.2561288_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 2.843 8.636 2.419 5.025 3.474 441.1392787_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 5.733 4.747 2.776 3.881 3.741 5.571 3.938 3.7595 2.814 4.882 1.484 2.9265 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 4.353 6.744 6.1665 5.128 6.539 5.951 7.145 5.942 5.7335 5.4275 5.6545 4.624 4.637 4.1295 6.478 5.611 5.397 441.2030190_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 2.6855 2.053 6.038 3.024 4.069 2.8235 2.707 1.377 4.385 2.437 6.343 3.8935 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 2.269 4.9845 4.576 5.488 3.0655 3.7825 3.3535 1.89 4.4095 1.9535 6.193 4.117 441.2079727_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 6.5845 4.983 5.617 7.2645 6.017 6.2505 5.4295 4.8445 4.427 7.225 6.177 3.008 6.6695 5.5115 3.696 441.2105853_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 5.293 9.086 8.4095 7.5135 10.3375 8.144 9.156 8.159 7.7895 8.8915 8.6365 7.962 8.781 7.594 10.3345 8.697 8.1805 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 8.9045 8.328 9.9825 8.5745 8.427 11.015 10.131 9.7355 7.8495 9.9585 9.631 9.3635 9.8 10.0835 9.2635 9.585 10.066 441.2415668_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 4.616 3.569 2.511 1.784 2.698 1.917 4.206 3.104 3.5615 2.6805 4.95 3.916 3.418 2.534 2.794 3.307 4.4705 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 4.1615 5.368 8.163 7.122 4.3005 5.5605 4.866 5.6335 6.728 5.7035 7.5535 4.353 6.043 6.168 5.077 4.3425 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 4.921 3.818 3.089 3.4425 3.446 3.753 4.522 3.5485 3.525 3.637 2.866 442.2711917_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 3.012 8.837 6.401 2.941 1.8665 13.4575 8.879 5.113 0.596 10.818 7.3135 3.7025 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 6.189 2.242 8.078 6.8765 8.4785 6.9515 5.9755 4.1605 2.487 7.441 2.5945 7.039 3.5 4.811 6.303 443.1763144_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 1.904 3.695 4.821 1.916 4.4005 0.354 0.387 9.188 1.193 1.9065 2.236 443.2113825_MZ C19H40NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0) 1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine None None None 2.588 4.495 6.0805 6.8745 5.663 2.957 1.909 4.617 4.495 443.2188454_MZ C19H40NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0) 1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine None None None 6.1595 8.2975 10.772 5.882 7.19 11.3915 10.154 10.267 10.046 7.741 5.959 10.367 8.4135 4.1225 13.177 10.901 4.514 443.2381867_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 9.293 0.281 2.326 4.7815 6.568 9.4045 2.266 4.992 2.659 2.662 443.2471707_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 8.192 7.486 8.379 7.5005 8.087 9.651 9.241 9.2475 7.4295 9.3985 8.684 7.9945 8.7595 9.6095 8.2675 9.112 9.2275 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 8.0805 8.0265 8.0325 6.114 8.1625 9.899 9.4725 9.6885 8.0495 9.2695 8.8885 7.844 8.798 9.338 8.915 9.2505 9.3885 443.2559266_MZ C19H40NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/14:0) or LysoPhosphatidylethanolamine (14:0/0:0) 1-Hydroxy-2-myristoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/14:0); LPE(14:0); Lyso-PE(0:0/14:0); Lyso-PE(14:0); LysoPE(0:0/14:0); LysoPE(14:0); Lysophosphatidylethanolamine(0:0/14:0); Lysophosphatidylethanolamine(14:0); Tetradecanoyl-lysophosphatidylethanolamine None None None 9.5875 9.313 8.9845 9.222 8.394 9.106 8.7805 8.9935 9.2075 8.4145 10.1775 8.747 8.255 9.7285 9.236 8.3085 9.6505 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 1.892 2.3725 2.15 3.423 6.353 5.134 5.8305 5.144 3.326 3.824 4.129 2.1415 4.3675 3.459 5.113 3.211 444.2804996_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 0.603 0.542 4.013 1.737 3.452 444.6604514_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 10.482 5.3355 3.6195 9.257 445.1510528_MZ C10H14N5O10PS_circa Un 1.0 None None None None Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate None None None 5.924 4.645 5.562 4.396 5.387 7.597 5.359 7.35 5.9875 4.757 2.254 6.5155 4.8395 2.671 7.1125 6.3675 2.694 445.1576623_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 4.746 2.586 6.2975 4.7865 5.416 4.266 4.39 4.7865 3.433 5.6 5.278 2.322 445.1829859_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 5.041 5.429 3.46 4.598 7.289 7.442 7.569 3.906 5.0165 3.907 6.687 4.4065 3.327 7.542 4.697 4.913 445.1895416_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 7.713 4.521 8.973 8.39 9.22 8.3435 8.892 6.303 5.548 3.7575 5.5255 8.3665 9.6075 7.4525 6.491 8.275 445.1898443_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 5.539 5.1135 9.561 7.0345 8.0595 7.2985 8.6035 8.0645 4.6135 5.77 6.749 3.088 7.337 6.5965 7.216 4.3845 445.1908376_MZ C10H14N5O10PS_circa Un 1.0 None None None None Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate None None None 5.9875 8.2225 5.6685 5.709 6.8865 8.3295 7.564 3.677 6.291 0.731 7.34 6.096 3.843 7.94 445.1909479_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 5.767 8.264 6.091 7.201 6.967 6.463 7.0325 4.209 6.6125 1.824 6.9745 6.4135 3.8325 6.5585 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 2.57 5.879 6.286 5.4765 5.36 6.9675 8.582 6.5355 6.9365 0.258 3.9215 4.9425 6.23 4.6635 445.1982157_MZ C10H14N5O10PS_circa Un 1.0 None None None None Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate None None None 3.236 5.088 5.281 3.834 4.2795 4.353 2.96 6.449 3.584 2.571 445.2302915_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 6.3345 6.425 7.542 6.267 3.2255 3.37 445.2307142_MZ C10H14N5O10PS_circa Un 1.0 None None None None Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate None None None 9.7565 9.534 5.036 2.44 3.8925 4.087 3.944 8.007 7.398 8.12 5.245 3.0755 4.577 7.026 445.2577538_MZ C10H14N5O10PS_circa Un 1.0 None None None None Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate None None None 3.5365 1.872 4.9895 4.496 6.959 3.2385 4.731 3.15 3.877 2.699 5.5465 3.22 5.2855 6.998 445.3338692_MZ C10H14N5O10PS_circa Un 1.0 None None None None Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate None None None 4.6745 3.08 3.706 4.225 3.234 2.458 0.63 2.497 5.159 3.908 3.936 4.7635 2.334 4.061 3.379 445.3678741_MZ C10H14N5O10PS_circa Un 1.0 None None None None Provisional assignment. Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Adenosine 5'-phosphosulfate; Adenosine 5'-phosphosulphate; Adenosine 5'-sulphatophosphate; Adenosine Phosphosulfate; Adenosine Phosphosulphate; Adenosine sulfatophosphate; Adenylic acid monoanhydride with sulfurate; Adenylic acid monoanhydride with sulfuric acid; Adenylyl sulfate; Adenylyl sulphate; Adenylyl-sulfate; Adenylyl-sulphate; AMPS; APS; Phosphosulfate; Phosphosulphate; Sulfatophosphate None None None 5.202 4.076 3.024 3.662 3.494 2.911 3.418 4.127 2.37 6.581 2.4445 3.2465 4.142 2.38 446.2745708_MZ C15H23N6O5Se_circa Un 1.0 None None None None Provisional assignment. Se-Adenosylselenomethionine is an intermediate in Selenoamino acid metabolism. Se-Adenosylselenomethionine is converted from Selenomethionine via the enzyme S-adenosylmethionine synthetase (EC 2.5.1.6). It is then. converted to Se-Adenosylselenohomocysteine via the enzyme Transferases (EC 2.1.1.-). 0 None None None 2.218 2.7975 3.5825 4.6675 3.964 3.5785 4.123 0.645 2.521 1.89 3.2585 447.1995582_MZ C24H32O8 Un 1.0 None None None None 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 4.774 5.1755 3.8505 3.7665 2.712 6.316 3.7425 3.3715 4.7575 5.353 4.597 4.3665 5.21 6.305 4.064 3.5585 447.2043046_MZ C24H32O8 Un 1.0 None None None None 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 1.963 4.217 3.591 3.421 4.081 5.519 6.5855 5.1785 2.696 4.364 2.97 1.843 4.611 2.872 4.085 447.2045901_MZ C24H32O8 Un 1.0 None None None None 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 9.218 5.378 8.945 7.328 5.4455 7.99 8.7145 6.6405 8.602 8.6775 8.3005 7.7185 6.7625 9.07 3.691 8.503 7.5795 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 5.352 5.0585 5.747 5.3305 3.194 5.679 6.683 4.105 2.238 4.293 5.303 4.83 5.286 3.0545 447.2053994_MZ C24H32O8 Un 1.0 None None None None 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 4.151 3.179 4.9905 3.1775 5.297 5.2015 7.0845 6.828 2.048 3.712 5.7585 4.532 3.997 5.946 5.4935 6.1145 447.2054522_MZ C24H32O8 Un 1.0 None None None None 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 3.0115 6.3345 3.923 1.585 3.8435 8.8295 7.805 6.032 3.464 3.082 1.153 3.894 6.353 8.2205 4.642 447.2058700_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 6.4575 3.863 5.484 7.143 8.617 9.324 7.809 6.269 4.569 2.8055 4.767 5.8455 4.356 447.2060653_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 2.8125 7.1895 5.502 2.8795 5.8365 7.603 9.9305 7.5165 6.5065 4.356 3.769 4.1615 4.766 7.44 8.2935 4.223 447.2105409_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 4.1145 5.01 2.08 2.347 2.843 5.2275 5.554 5.254 447.2175621_MZ C24H32O8 Un 1.0 None None None None 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 3.273 3.464 4.078 3.3535 3.58 5.952 6.514 5.614 2.976 4.267 5.4325 3.1585 3.1795 4.604 4.1395 4.3735 4.6885 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 4.216 3.8765 3.144 4.119 5.4975 6.15 5.78 3.1485 4.2855 2.33 1.708 5.9715 6.1475 3.17 447.2400602_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 6.1995 4.718 2.416 3.391 3.994 3.859 6.653 2.362 5.99 3.056 3.877 2.927 447.2697198_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 10.1735 10.418 9.866 9.5445 9.8705 11.7045 11.077 11.2135 9.506 10.671 9.691 9.2765 10.0285 10.6785 9.6175 10.559 11.0 447.2740453_MZ C24H32O8 Un 1.0 None None None None Putative assignment. 2-Methoxyestrone 3-glucuronide or 17-beta-estradiol-3-glucuronide or 17-beta-estradiol glucuronide or 17-alpha-estradiol-3-glucuronide or Estradiol-17alpha 3-D-glucuronoside 0 None None None 12.632 11.915 12.0135 12.278 11.8935 13.4475 11.9995 13.066 12.9835 12.4445 12.955 12.185 12.644 13.332 11.8815 12.623 13.113 447.2744521_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 11.304 11.6525 9.9945 12.3075 10.773 12.7385 11.0595 12.2495 12.44 11.7515 10.995 11.5465 11.059 11.892 10.6165 11.2395 11.7855 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 6.6275 7.0165 5.826 6.9865 6.286 8.4755 6.92 7.9305 6.0515 6.581 6.7595 7.0925 6.4615 6.9285 8.313 6.524 7.1795 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 4.2595 4.864 5.546 5.693 3.603 6.905 4.9665 4.762 4.8875 5.7685 4.631 5.1875 5.265 6.164 3.628 447.3119338_MZ C30H52O Un 1.0 None None None None Putative assignment. Tetrahymanol or 24,25-Dihydrolanosterol Wallichiniol; Gammaceran-3-ol; Gammaceran-3beta-ol None None None 5.391 5.0885 2.07 1.555 6.11 3.9965 4.7995 5.036 3.3575 4.6295 3.9015 2.892 3.383 4.5605 447.3477683_MZ C30H52O Un 1.0 None None None None Putative assignment. Tetrahymanol or 24,25-Dihydrolanosterol Wallichiniol; Gammaceran-3-ol; Gammaceran-3beta-ol None None None 5.542 5.568 3.648 5.599 2.013 2.282 4.08 3.1295 5.888 2.094 4.79 4.6245 3.9685 2.471 4.5245 3.801 447.3868789_MZ C30H52O Un 1.0 None None None None Tetrahymanol or 24,25-Dihydrolanosterol Wallichiniol; Gammaceran-3-ol; Gammaceran-3beta-ol None None None 3.1025 4.256 1.974 4.699 5.7665 3.207 3.688 3.09 448.2047177_MZ C26H43NO5 Un 1.0 None None None None Putative assignment. Deoxycholic acid glycine conjugate or Chenodeoxycholic acid glycine conjugate or Glycoursodeoxycholic acid or Chenodeoxyglycocholic acid Chenodeoxyglycocholate None None None 2.243 6.422 2.114 7.212 2.131 2.414 448.2928858_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 7.0505 5.767 6.225 5.709 6.7545 8.2275 8.181 7.8585 5.897 6.491 7.569 4.9705 6.9485 6.8555 6.707 6.9855 7.937 449.2145801_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 4.079 5.6035 3.251 3.537 4.477 1.13 6.541 5.039 2.7255 5.076 3.7225 4.613 5.081 5.165 6.532 5.6765 5.5115 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 5.5035 7.5515 5.63 4.7875 6.549 3.0405 7.895 6.5825 4.58 7.0935 7.708 5.684 6.738 6.8215 8.1545 6.9685 7.0565 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 5.998 5.119 4.871 2.378 4.869 6.516 4.5425 5.7545 2.004 5.3565 3.429 5.561 3.708 449.2672723_MZ C26H43NO5_circa Un 1.0 None None None None Provisional assignment. Deoxycholic acid glycine conjugate or Chenodeoxycholic acid glycine conjugate or Glycoursodeoxycholic acid or Chenodeoxyglycocholic acid Chenodeoxyglycocholate None None None 4.7985 4.2385 4.3775 4.087 4.404 6.0925 4.6455 5.2845 5.1785 4.801 5.1215 5.4365 4.8545 5.183 3.534 4.8775 5.23 449.3222320_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 8.8015 9.251 9.441 9.3175 8.4 8.5045 9.119 9.276 9.053 9.1395 8.5815 7.6625 8.537 9.681 8.7235 9.572 9.55 449.3223563_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 9.728 10.593 11.0915 10.1845 10.1235 10.0405 10.4595 10.831 9.795 10.385 9.763 9.1435 10.5785 11.302 10.1915 10.869 10.728 449.3223979_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 3.593 5.197 1.695 4.481 5.5325 2.0145 4.837 3.9235 3.502 2.433 2.266 5.035 2.7095 0.844 2.366 1.8375 0.0395 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 8.297 7.248 7.0875 6.783 7.5495 8.0935 7.528 9.048 6.1525 6.97 7.965 6.5465 7.711 8.0935 6.7325 6.307 7.9865 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 3.5685 4.4615 4.1645 3.321 3.848 4.4475 5.165 4.8195 3.89 3.9215 6.5045 2.9165 3.1205 6.617 4.0085 3.2985 6.3715 449.3248375_MZ C21H42NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0) (9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1) None None None 6.883 6.221 4.4635 2.1535 5.467 6.233 8.145 7.0125 5.908 6.1395 8.801 2.953 6.5725 4.195 7.785 6.964 7.0685 449.3263434_MZ C21H42NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine (0:0/16:1(9Z)) or LysoPhosphatidylethanolamine (16:1(9Z)/0:0) (9Z-hexadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/16:1); LPE(0:0/16:1n7); LPE(0:0/16:1w7); LPE(16:1); Lyso-PE(0:0/16:1); Lyso-PE(0:0/16:1n7); Lyso-PE(0:0/16:1w7); Lyso-PE(16:1); LysoPE(0:0/16:1); LysoPE(0:0/16:1n7); LysoPE(0:0/16:1w7); LysoPE(16:1); Lysophosphatidylethanolamine(0:0/16:1); Lysophosphatidylethanolamine(0:0/16:1n7); Lysophosphatidylethanolamine(0:0/16:1w7); Lysophosphatidylethanolamine(16:1) None None None 8.581 8.024 6.09 6.1895 6.588 8.3055 8.291 8.5565 6.736 6.592 8.6225 6.3685 3.2955 4.4915 7.342 7.0615 8.152 449.3273414_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 5.28 4.2765 3.958 3.29 4.835 6.438 4.643 6.6905 5.0865 5.916 5.239 4.0795 4.8945 5.5065 4.7075 5.571 5.876 450.2236398_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 0.83 1.375 2.496 2.6565 1.235 2.091 450.2460608_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 7.0605 7.1245 10.0185 7.3535 7.922 8.242 9.2825 7.6165 5.948 9.7735 7.6025 7.514 9.5415 8.917 7.9705 7.8655 8.9355 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 4.757 6.5955 5.0915 6.227 5.9005 6.2935 6.378 3.907 5.963 4.204 3.2965 4.7505 5.52 2.624 3.895 5.922 450.2657733_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 7.4515 5.847 7.8745 5.6735 5.777 8.0655 7.992 8.122 5.0035 8.199 6.7665 7.135 7.1215 8.396 7.124 7.511 7.8785 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 4.401 4.9015 8.836 5.703 5.4315 5.952 4.737 5.531 5.271 4.0155 5.4575 7.018 5.4025 4.2955 4.0355 5.8445 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 6.2535 6.7155 8.5785 8.249 8.25 9.6505 8.9 8.8025 6.4115 8.6755 7.117 6.595 8.762 8.433 7.744 8.2605 9.06 450.2952857_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 5.076 2.8985 5.627 5.933 4.882 6.298 5.838 4.724 5.4265 6.379 3.9415 3.271 4.556 3.832 4.67 5.907 450.2971080_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 1.856 3.7215 2.5375 2.268 2.67 1.973 3.2885 1.738 4.015 451.0786970_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 4.887 4.73 8.241 1.0615 5.946 6.183 1.197 7.804 0.761 3.246 5.383 451.1455679_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 4.451 4.851 6.102 2.589 2.693 4.855 2.904 6.1595 6.4845 2.802 4.584 6.192 5.751 3.019 451.2112704_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 6.9305 4.6785 5.7655 5.844 6.2645 7.1405 6.03 5.942 6.762 7.36 5.611 7.6285 6.742 7.975 6.515 4.432 7.8175 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 5.533 6.27 6.6095 4.6725 7.15 7.4735 7.2115 6.961 5.8085 4.037 4.803 6.615 5.734 5.968 6.6915 3.8335 451.2222649_MZ C23H34NO6S Un 1.0 None None None None 20-oxo-leukotriene E4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939, 12432945, 6311078). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. 20-Oxo-LTE(; 4); 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoate; 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E; 9E; 11Z; 14Z)-eicosatetraenoic acid None None None 1.337 4.668 2.546 3.833 2.8635 5.431 4.642 3.762 3.989 2.011 3.6235 3.8015 3.3235 3.513 4.0955 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 7.5105 6.634 4.6795 6.5285 5.373 8.0875 7.771 7.683 5.885 7.531 7.188 6.539 5.9755 6.881 6.145 6.174 8.2375 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 5.309 3.688 3.489 3.195 4.37 2.4815 2.566 3.8965 7.449 2.038 4.4305 4.902 7.117 3.814 5.709 451.2739556_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 2.488 2.69 2.698 5.2515 4.149 3.344 1.791 2.164 5.65 452.1976387_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 6.213 3.051 5.138 4.761 7.019 2.509 1.823 5.994 0.647 4.215 452.2373336_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 3.591 5.18 3.524 3.296 6.942 5.435 1.651 3.115 1.815 3.91 5.646 4.562 0.1635 4.604 452.2828443_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 2.384 2.579 3.748 4.88 1.7155 4.1175 2.789 1.717 3.475 0.644 3.8385 1.601 3.336 3.078 452.3056194_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 5.976 5.9355 4.9915 5.286 5.6505 6.066 6.889 5.8345 2.102 5.903 5.4015 5.366 6.498 6.024 4.8515 5.195 6.0345 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 7.994 4.8325 7.3915 9.249 6.5855 8.8215 9.4045 8.71 8.5405 8.7145 8.9435 8.55 9.79 9.1535 6.316 7.3265 9.171 453.0868514_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 5.1505 6.6405 5.9005 4.2115 5.0395 4.5775 6.765 4.745 1.9615 5.2965 3.961 4.9405 8.113 5.8565 5.0885 453.2192403_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 8.316 9.7865 8.252 8.7395 8.9135 7.366 8.971 8.565 6.7995 10.0875 8.706 8.1965 9.563 9.251 9.272 9.364 9.2865 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 3.308 3.446 2.471 3.443 3.944 2.856 453.2329944_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 6.6855 10.39 10.604 9.91 11.301 11.5465 9.2955 10.7725 11.205 7.1375 6.663 10.629 7.185 8.7315 8.5255 10.2215 6.2065 453.2538328_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 4.536 3.927 5.1745 5.711 3.147 6.8125 6.051 6.0655 5.154 5.871 5.436 2.138 6.21 5.898 4.2155 5.155 6.6485 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 4.6035 4.829 6.4425 5.8125 4.778 5.6075 4.565 4.7065 5.475 4.515 3.9685 4.025 4.19 3.5555 3.556 5.81 453.2846597_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 2.836 1.633 4.6535 2.1005 3.54 3.7995 3.405 3.158 4.9115 3.3455 3.0785 3.148 4.26 453.2891498_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 4.42 2.441 4.897 5.391 4.907 5.7095 3.2465 3.892 6.201 2.681 5.9145 4.582 0.323 1.768 5.6475 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 1.851 1.929 2.441 2.8345 1.06 2.0305 0.0805 1.4025 2.6985 1.957 0.249 3.0575 2.169 3.3845 1.84 1.3635 2.3345 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 3.42 3.8755 4.329 4.147 2.461 2.9015 1.729 3.852 3.99 3.256 3.585 3.6335 3.405 5.065 2.364 3.9685 4.2525 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 4.086 4.12 2.869 2.908 3.928 5.0135 3.0585 1.418 5.999 2.019 2.1725 4.965 3.766 1.765 455.1905784_MZ C17H21N4O9P Un 1.0 None None None None Putative assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 11.009 4.999 10.372 10.293 7.064 3.066 3.4805 5.363 8.527 10.947 7.523 5.111 3.92 455.2110580_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 6.7745 7.239 0.0 10.7765 1.914 6.3985 0.0255 0.0905 6.2945 10.34 11.449 455.2459829_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 6.5475 4.495 5.341 6.878 5.828 6.3385 6.056 6.4875 4.692 3.89 6.508 5.902 4.8 455.2477981_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 5.5355 6.894 8.2935 8.465 9.7305 7.826 5.8695 4.109 6.4825 4.488 4.202 6.2255 4.702 4.6665 4.178 5.817 6.333 455.2514922_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 10.8335 10.489 10.4325 11.014 10.67 11.3015 10.744 11.321 11.0425 11.0565 10.545 10.5505 10.7605 11.16 10.649 11.1275 11.161 455.2590247_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 4.62 4.4745 4.2725 3.1675 4.259 4.3705 5.24 4.9565 4.768 3.9155 3.737 1.93 3.58 4.303 3.092 5.2745 4.4165 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 2.8735 2.658 0.081 3.407 2.437 0.012 4.031 3.317 2.731 5.1735 2.082 2.076 3.65 455.3008627_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 5.187 4.221 0.9885 1.046 0.392 1.557 455.3088986_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 0.684 3.338 0.08 4.531 0.642 0.466 0.003 4.863 0.569 0.016 2.5955 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 3.845 4.558 3.246 5.4785 2.669 1.2005 4.146 3.3115 2.636 2.464 455.3164592_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 0.042 0.022 2.61 1.2675 0.012 0.013 0.13 455.3168596_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 0.517 0.007 1.1615 1.85 0.366 0.741 0.015 0.414 0.227 0.784 456.2183606_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 5.265 5.745 5.146 4.866 3.705 4.3055 3.3395 3.249 4.421 1.575 6.497 4.7495 3.147 4.5865 5.992 4.407 4.008 457.0634666_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 4.367 4.451 2.966 4.016 3.44 3.6865 457.1544622_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 1.771 1.995 0.007 5.731 1.7695 1.446 8.7265 3.328 4.8165 6.977 0.42 6.433 2.135 3.001 457.1596718_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 4.0495 4.076 2.9495 1.835 3.799 1.848 4.3375 2.904 2.285 4.126 6.439 2.605 1.009 4.0695 4.429 3.952 457.1903641_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 2.892 1.76 7.7175 5.8935 3.412 1.19 3.514 1.781 2.703 457.1938467_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 6.9285 5.319 5.2045 6.013 5.505 6.6325 3.801 2.613 6.554 4.022 5.0245 5.046 457.1954995_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 5.115 4.285 5.431 5.025 5.92 5.319 6.316 6.565 4.328 4.8875 5.344 4.7355 5.5225 5.717 5.2445 4.206 457.1964344_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 4.819 5.793 6.994 4.173 6.199 6.925 6.713 7.032 5.197 5.336 3.997 5.487 6.1345 4.778 6.447 5.8575 7.822 457.1966824_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 8.354 8.554 8.061 8.396 8.052 7.343 6.8565 7.5665 8.5805 8.021 7.5775 8.001 7.538 7.8445 8.304 7.653 7.738 457.2003750_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 6.5495 6.525 6.697 7.7595 7.127 7.705 7.249 4.703 5.4355 7.4875 4.3605 6.43 3.687 7.5335 6.756 6.2105 457.2072733_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 4.625 2.39 3.68 3.688 5.27 7.062 6.776 5.393 3.4 6.24 3.791 4.324 5.2505 5.1 3.536 6.573 457.2262122_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 6.801 7.0515 10.1095 3.62 9.989 13.575 11.0005 8.4075 8.542 6.267 7.708 6.187 6.359 7.2525 8.5115 10.6275 8.668 457.2280824_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 5.857 2.748 6.486 4.45 457.2284370_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 7.462 4.877 6.2655 4.2445 4.545 10.27 4.733 4.906 7.3635 4.3985 6.215 2.9575 4.353 7.6175 4.272 9.9275 11.165 457.2289432_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 5.2165 4.9315 7.451 4.0575 7.7505 11.583 9.3325 7.568 6.3745 4.2195 6.8575 7.024 1.99 4.6535 6.669 8.8955 8.0665 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 4.9535 6.25 5.433 5.003 5.63 3.649 5.1015 5.397 4.785 3.645 4.6455 4.544 457.2375192_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 6.224 4.4455 6.722 6.798 6.4815 7.3295 8.168 7.0985 4.599 7.913 6.0175 3.8565 7.0835 7.419 6.896 6.5345 7.8245 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 7.255 6.469 7.886 5.9725 7.79 9.1205 8.692 8.1145 6.568 9.038 8.0095 7.46 8.86 8.662 8.093 8.395 8.982 457.2543327_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 7.2345 7.237 7.533 5.986 6.9505 8.3245 5.852 6.2355 7.041 6.5035 7.516 4.554 6.863 6.866 8.5745 6.888 7.9335 457.2557181_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 1.662 3.726 1.194 1.294 2.162 4.976 1.963 1.969 8.024 457.2937992_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 0.688 1.344 0.968 0.437 0.141 0.033 0.261 0.6775 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 1.082 0.243 0.3815 0.184 0.832 1.306 0.007 1.706 457.3314651_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 2.131 0.086 0.125 0.173 0.186 1.52 0.006 2.699 0.289 0.198 459.1681108_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 4.432 8.446 7.2765 4.489 6.1535 7.4085 7.4375 8.0195 6.08 4.91 4.3285 7.639 5.41 5.2155 7.906 6.6275 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 3.705 2.8385 5.841 5.4795 8.0055 7.9595 7.29 4.086 7.484 3.565 1.985 5.286 3.6085 5.779 6.225 459.2240611_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 4.938 1.671 4.915 3.636 6.949 3.732 2.604 5.602 1.622 1.981 5.3125 6.139 459.2245559_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 7.5625 5.2585 6.568 4.362 6.9145 10.0665 8.631 8.284 5.218 8.366 8.449 6.974 6.9935 8.357 5.955 6.828 8.235 459.2346576_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 5.424 7.0825 7.4385 5.5405 6.9265 7.235 7.5795 7.672 4.219 7.9285 6.9425 5.8815 7.6465 7.546 6.9305 7.3365 7.6505 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 6.822 3.9855 5.9325 1.816 4.7585 7.1885 6.3845 7.221 6.08 2.331 7.289 4.7135 2.6915 6.376 7.674 6.6555 7.505 459.2373305_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 3.5325 3.221 1.412 3.112 6.7255 3.845 4.4465 2.4595 3.443 4.4815 2.483 3.739 4.163 2.8915 3.465 4.645 459.2486236_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 8.0495 6.8865 8.532 7.015 8.2235 8.877 8.7685 8.8285 7.201 8.6845 8.055 6.614 8.515 8.4375 7.763 8.4585 8.851 459.2531511_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 8.196 8.524 9.1505 7.8185 8.788 9.8035 9.04 9.7255 8.2805 9.2955 9.122 8.067 9.3975 9.2655 8.7205 9.525 9.388 459.2609321_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 4.698 5.3195 5.243 4.908 4.675 6.424 5.6985 3.545 4.0395 4.5 5.211 3.158 5.2615 3.9835 4.592 4.331 5.318 459.2616424_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 8.62 9.7835 10.022 10.323 9.4555 10.2845 9.0635 9.5395 10.445 9.6105 9.66 9.3485 9.364 10.203 9.363 9.86 9.732 459.2720161_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 9.313 9.5855 8.652 9.3325 8.3765 7.8245 8.9 8.425 9.14 8.158 9.788 8.209 8.033 8.8135 9.6985 8.609 9.0645 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 4.3115 3.8675 3.333 2.189 3.442 6.659 5.6695 7.3065 4.563 3.43 4.1165 2.3805 2.216 3.6255 4.5425 5.901 4.817 459.2729608_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 6.8445 6.333 5.4875 1.344 7.0405 7.65 6.7585 6.4155 6.3025 4.7945 7.904 5.3035 6.933 5.5505 6.3565 8.041 459.3294489_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 0.348 0.054 3.548 2.447 3.2855 2.4105 3.198 1.915 2.975 2.445 1.4085 1.847 2.217 2.778 459.3481795_MZ C17H21N4O9P_circa Un 1.0 None None None None Provisional assignment. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase as well as cofactor in biological blue-light photo receptors. During the catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers. Flavin mononucleotide is also used as an orange-red food colour additive. It is the principal form in which riboflavin is found in cells and tissues. Flanin; Flavine mononucleotide; Flavol; FMN; Riboflavin; Riboflavin 5'-monophosphate; Riboflavin 5'-phosphate; Riboflavin Mononucleotide; Riboflavin monophosphate; Riboflavin phosphate; Riboflavin-5'-phosphate na; Riboflavin-5-phosphate; Riboflavine 5'-monophosphate; Riboflavine 5'-phosphate; Riboflavine dihydrogen phosphate; Riboflavine monophosphate; Riboflavine phosphate; Riboflavine-5'-phosphate; Vitamin B2 phosphate None None None 7.7345 6.321 5.448 4.975 4.891 4.157 5.2955 5.4525 6.0845 4.2235 8.336 5.972 5.4655 5.133 6.9095 4.3765 4.98 460.1579801_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 6.742 4.2675 4.2735 4.37 3.182 3.303 0.989 6.4185 5.649 460.1988456_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 3.473 4.096 4.3 3.8975 4.046 2.814 2.7 460.2763559_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 6.7065 4.005 2.373 3.036 2.157 6.899 6.737 3.9305 2.929 461.1857978_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 3.871 4.24 7.5165 5.871 461.1859229_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 5.029 6.5215 5.086 6.505 4.969 3.4365 1.677 4.9735 6.838 7.6935 461.1866684_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 2.597 6.419 5.238 6.1635 2.043 4.837 3.335 3.044 5.1595 2.277 4.931 461.2235690_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 6.233 3.987 4.3365 4.943 5.929 3.6515 6.47 5.018 4.904 4.793 5.9075 5.5915 6.1685 2.548 6.0395 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 3.6405 3.971 1.375 1.722 5.4945 7.087 2.8945 4.588 1.895 4.63 1.595 1.875 5.5575 5.3155 6.0775 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 7.174 4.801 6.319 5.6375 7.4865 7.6095 7.6165 7.105 2.406 7.8945 7.255 2.192 6.244 7.6115 7.175 7.1095 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 4.123 2.402 4.185 5.212 6.007 4.7935 4.311 2.2185 4.294 3.424 2.3595 5.789 3.12 3.367 4.51 461.2618949_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 10.515 9.984 10.416 9.332 10.7545 11.486 10.8105 11.423 10.855 11.278 10.735 10.18 11.358 11.647 10.8975 11.4005 11.765 461.3628731_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 6.8755 5.146 5.2855 4.4635 3.1505 4.265 5.677 4.5675 5.3815 3.9275 7.298 4.668 5.3355 3.243 5.4505 2.37 4.136 462.2681204_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 4.544 1.783 4.222 4.0975 4.076 4.349 3.711 3.267 3.131 462.2831251_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 5.6845 6.7235 7.1685 5.6725 10.137 8.4825 9.1975 8.1215 6.6885 8.27 7.063 7.368 7.4095 7.5235 8.5685 7.5235 8.469 462.2997367_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 3.964 4.9415 3.729 3.447 462.3703782_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 5.701 6.48 3.9235 4.304 2.695 3.606 5.109 4.377 4.637 5.281 6.7035 4.113 4.315 6.025 2.955 3.449 463.1547141_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 4.937 4.899 4.5415 6.243 463.2514218_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 4.181 4.479 6.017 5.884 6.097 6.144 5.7765 4.689 4.367 4.3415 6.084 4.8215 4.32 5.077 5.8375 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 6.75 7.251 7.1735 7.238 6.2105 8.579 8.9935 9.136 7.1385 6.865 7.191 8.542 6.9535 8.1355 8.1265 7.9685 7.708 463.3052265_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 6.2465 5.997 6.423 6.9345 5.2985 5.538 6.911 6.5195 7.792 7.4905 6.761 8.399 6.23 7.2665 7.1045 6.7815 6.334 463.3060175_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 3.399 1.4715 6.8655 3.1785 5.592 5.819 6.9165 6.0895 1.012 4.6055 4.142 3.5765 5.7065 6.047 7.028 5.842 4.618 463.3068756_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 6.921 5.787 3.6075 3.72 3.276 6.8135 7.5525 7.691 6.7235 5.3695 4.5 3.2105 2.996 4.3435 5.314 6.2895 6.7495 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 4.7145 4.5215 4.81 5.613 6.14 7.8175 7.876 8.1775 3.512 7.1385 6.6345 4.6595 6.619 6.4335 6.363 7.4315 7.5215 465.1907558_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 6.831 7.499 7.179 7.8335 8.09 8.1465 6.6375 7.001 7.765 7.3425 8.017 8.137 8.4345 6.9115 7.4755 5.964 6.7485 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 2.837 6.365 7.385 3.921 6.991 8.1455 6.351 6.8045 6.5585 7.5555 3.8245 6.664 6.5545 4.659 7.4585 6.5645 5.2995 465.2016956_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 8.162 9.185 10.421 6.1925 9.343 10.9475 8.456 9.6725 10.1985 9.4045 7.195 10.4325 9.3355 5.604 10.9595 9.8985 7.136 465.2017660_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 7.329 9.31 8.7295 6.644 9.939 8.785 9.105 8.5805 9.015 8.5035 7.5725 9.541 8.0995 5.0205 10.812 9.6455 6.522 465.3047060_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 11.022 10.844 11.227 5.8215 9.9015 8.001 9.3075 9.963 10.7075 8.249 9.0515 9.68 10.0955 10.234 14.489 6.114 9.279 465.3048189_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 7.228 6.5865 8.351 5.186 10.7505 5.016 9.4335 6.243 5.8705 10.2665 7.592 5.467 7.2725 3.9355 8.4385 8.811 5.113 465.3179587_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 7.397 7.645 6.2705 5.414 8.272 8.1675 8.347 9.259 7.3675 6.135 8.4925 7.4955 7.184 6.7995 7.91 8.221 7.0135 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 3.854 4.7865 3.6925 4.2765 4.732 5.676 4.536 5.341 4.3895 5.292 3.177 2.5155 2.098 4.7265 4.875 6.351 4.561 465.3216672_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 11.553 11.188 9.802 9.0265 10.213 11.9895 12.3775 13.337 10.7555 10.4005 11.9375 10.433 8.952 10.103 11.363 11.61 11.6125 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 7.9365 8.322 9.4645 7.9635 8.045 8.198 10.167 9.562 7.436 8.304 9.1085 7.3785 8.5295 9.562 9.4705 9.0855 9.228 466.2876225_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 5.837 6.052 9.597 4.669 8.0925 8.7425 9.498 8.426 6.07 9.1375 7.99 6.6385 9.1115 8.3885 8.82 8.4395 8.965 466.2883357_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 7.341 5.4085 6.807 3.609 7.5515 6.988 6.903 5.7435 7.0935 4.154 7.4445 7.0965 6.992 3.045 5.808 7.497 466.3238044_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 2.7325 2.413 2.5925 3.9625 5.822 5.284 2.635 3.935 2.206 1.419 1.659 4.683 4.3845 4.23 466.3256343_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 3.926 3.034 4.009 5.599 5.021 2.752 0.073 1.78 0.012 5.437 3.409 467.0178876_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 3.191 3.033 2.8435 2.492 3.695 467.1866239_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 3.881 3.86 3.8295 5.013 4.42 3.336 4.204 467.2115892_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 4.9945 5.4475 2.41 6.389 6.6635 4.829 6.27 5.982 1.624 3.245 3.07 4.374 3.143 7.009 467.2120523_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 2.646 4.652 4.5615 4.596 6.07 7.6745 3.1045 6.0995 3.899 3.2685 4.499 5.4115 5.126 5.0855 4.0965 7.1805 4.756 467.2161049_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 12.244 14.0965 15.2295 11.2875 13.434 15.6875 13.6405 14.7435 15.46 13.575 11.2985 15.434 13.755 10.8745 16.3875 15.469 10.807 467.2192177_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 5.559 5.974 6.3955 4.444 6.4955 7.9885 7.523 7.4195 6.2165 5.152 5.615 6.4445 6.6895 6.7455 6.657 7.773 7.43 467.2481145_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 1.392 2.564 4.5715 4.652 5.086 3.232 3.974 3.503 467.2486539_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 7.4995 6.933 6.528 8.3095 6.1975 7.2625 7.373 6.9905 4.4505 6.83 5.412 3.933 6.697 7.4095 3.977 467.2711625_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 4.465 2.9045 3.1755 3.473 1.664 4.8635 5.1495 5.3025 3.7255 2.7775 4.266 2.939 3.671 4.9005 4.114 4.2595 5.7645 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 0.777 3.767 3.475 2.0585 1.842 0.878 2.983 1.666 2.955 2.619 467.3028026_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 5.469 2.9485 2.78 2.468 3.598 3.2 3.8335 4.741 468.0283053_MZ C26H43NO6_circa Un 1.0 None None None None Provisional assignment. Glycocholic acid or 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3alpha; 7beta; 12alpha-Trihydroxyoxocholanyl-Glycine; Glycocholic acid; N-Cholylglycine None None None 8.112 7.334 3.828 6.8585 5.9845 7.428 468.1281626_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 2.882 3.982 3.331 2.914 3.176 468.1521183_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 2.916 4.624 4.92 3.768 3.7465 3.855 3.578 3.883 3.8505 2.4405 4.351 3.5745 2.5945 3.084 4.854 2.888 3.711 468.2146821_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 5.108 5.7975 4.677 3.1805 6.1615 4.697 5.704 6.238 4.35 4.256 6.605 4.2055 5.1545 4.505 6.5335 5.486 6.005 468.2150322_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 5.536 6.459 5.058 4.5185 6.5555 4.982 5.657 6.4595 4.942 4.8565 7.586 4.4005 5.8705 4.762 7.529 6.5345 6.2285 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 7.779 7.549 3.654 2.1685 3.308 4.4995 3.913 4.7805 3.68 6.7365 3.261 3.453 468.2698448_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 4.45 4.644 3.294 3.968 2.724 3.9755 4.732 2.958 4.794 4.891 4.191 2.467 3.261 468.2940098_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 3.1685 2.5635 3.45 6.3625 6.998 6.2795 3.221 4.88 5.5585 3.031 3.962 3.592 2.706 4.4005 4.4045 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 9.512 7.9235 9.6825 9.9525 9.7225 10.291 10.732 10.948 10.017 10.335 10.4755 9.6935 11.424 10.143 9.294 9.283 11.004 469.0355527_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 0.936 9.924 9.39 5.35 8.498 0.153 8.4285 9.265 469.0811528_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 4.665 3.563 1.668 2.912 5.573 2.286 6.694 3.215 2.578 6.3755 4.001 3.794 3.734 469.2271934_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 8.0265 11.532 12.2935 10.983 14.009 13.407 10.2285 12.252 11.619 8.768 5.511 11.8555 10.5715 9.602 8.8355 12.388 8.0845 469.2288136_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 5.5085 9.569 9.074 8.217 10.762 10.524 8.053 10.166 9.6215 7.099 5.637 8.2745 8.8735 7.4975 8.438 10.359 6.2315 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 6.423 7.3485 8.0345 5.8255 7.8425 8.977 7.007 8.0295 7.4315 7.3745 7.669 8.04 7.2735 7.607 7.5955 6.866 8.2835 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 5.9335 5.9475 6.0815 6.302 5.6475 7.2245 7.1895 6.7725 6.04 6.08 6.8125 5.9265 6.3115 7.608 5.92 6.827 6.9945 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 4.2585 3.413 3.32 4.6065 4.393 7.2405 6.516 6.348 4.426 4.623 6.8005 3.8125 5.591 6.4795 4.3745 3.727 6.075 469.2890347_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 0.363 0.403 0.363 0.39 0.331 0.353 0.326 0.083 0.235 0.262 0.1235 2.035 0.009 0.108 469.2931801_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 0.8895 1.27 0.6575 0.717 0.1395 0.2485 1.0995 0.6405 0.179 0.452 1.152 0.1325 0.528 1.531 0.75 0.7465 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 3.847 5.1445 3.7585 4.3155 4.672 4.7 4.6425 5.536 3.974 2.1235 3.082 3.9835 3.796 4.15 1.082 5.714 5.046 470.1434071_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 3.492 2.498 2.211 2.279 3.6655 3.892 5.7925 1.767 3.761 3.482 470.1460743_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 6.108 4.684 3.4935 3.539 5.297 4.359 4.8315 3.79 3.707 6.288 6.796 5.538 2.822 6.026 470.1977205_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 4.6625 5.7535 3.235 4.7225 3.732 4.127 3.5675 4.1105 4.9245 2.6635 4.6515 4.626 3.263 4.805 5.31 3.359 4.164 470.2308983_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 3.5625 4.008 1.814 5.22 3.376 6.4055 3.218 6.531 2.513 2.999 470.2446714_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 1.194 5.299 4.9805 4.4415 7.034 6.248 5.228 6.4825 5.371 3.943 1.797 4.3535 5.7385 3.419 4.433 6.6065 3.193 470.2589811_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 7.316 7.443 8.8515 6.9895 8.297 7.7375 8.142 7.996 4.6065 8.4085 8.4095 6.035 8.044 9.262 6.752 6.804 8.971 470.2721207_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 4.058 4.203 4.5275 3.6675 4.88 4.604 4.739 4.0695 1.328 5.039 2.8235 4.3835 4.6495 4.5535 3.647 4.8255 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 1.922 3.303 5.766 9.0795 1.771 4.914 1.6715 1.31 2.8795 5.982 5.254 7.455 471.2410419_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 6.061 5.508 4.9805 3.4475 6.8845 6.486 7.8305 6.4565 5.093 4.2495 5.3875 3.4985 2.143 5.836 7.006 6.351 7.36 471.2419434_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 8.6615 10.264 10.724 10.2645 12.1175 11.7985 10.0825 10.235 10.4405 7.5715 7.917 10.6785 8.6025 9.391 9.5605 10.419 8.932 471.2423525_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 8.3845 12.162 12.2185 11.252 14.394 13.06 11.727 14.132 12.976 8.8525 8.132 11.548 9.8835 10.369 11.0745 12.6825 9.428 471.2424877_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 11.6465 13.496 13.7995 13.929 14.8905 14.2505 12.466 12.5595 13.255 12.906 6.5595 13.388 13.4225 11.385 10.238 13.236 9.89 471.2426261_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 6.0265 8.8845 10.156 9.421 12.154 10.607 9.7775 9.493 9.292 6.5515 7.66 10.6545 7.6735 7.581 8.5405 9.6 7.716 471.2511016_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 7.993 8.233 7.751 6.474 8.384 8.3865 8.053 8.4455 8.4115 8.041 7.8955 8.043 8.6015 8.6135 7.681 8.4105 8.284 471.2823735_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 5.31 2.529 4.122 5.375 4.4145 5.335 5.018 6.949 471.3021059_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 7.572 7.4785 9.219 8.0455 8.37 8.9395 8.708 8.7425 7.991 9.2115 8.2565 7.3995 8.6065 8.701 8.147 9.3475 8.2185 471.3051138_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 8.1085 7.2465 7.929 6.6375 8.471 8.634 9.0435 8.7595 6.8425 8.614 8.937 7.294 8.4465 8.085 7.831 8.8035 8.4825 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 1.995 2.009 2.756 3.055 2.034 2.961 2.715 1.388 0.795 2.6795 2.128 1.5975 3.064 471.3063786_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 0.096 0.8425 1.9485 1.912 2.394 1.34 1.195 0.943 0.655 0.411 1.776 0.125 1.1925 1.271 0.7525 1.299 471.3079230_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 0.7945 0.533 0.821 1.543 1.9345 0.4695 1.1825 0.056 0.8875 0.108 0.434 0.035 1.039 0.5715 0.404 1.9565 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 0.018 0.82 1.1 1.262 0.6195 0.808 0.1345 0.9215 1.352 1.859 1.024 0.5735 1.9625 1.2065 0.019 471.3091374_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 4.177 3.6225 2.5835 4.4005 2.1055 3.6485 4.0145 3.2125 3.9515 3.4555 5.2685 3.556 4.937 4.322 4.4575 2.9235 4.45 471.3092233_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 0.505 1.4425 1.8925 2.122 1.3255 1.6855 1.3945 1.429 1.6845 0.149 1.8205 1.009 1.766 1.1455 0.245 471.3096261_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 0.513 1.765 2.319 1.7125 1.8125 2.7065 1.4855 1.4485 1.723 1.348 0.905 1.59 0.5395 3.235 1.968 0.873 1.435 471.3099898_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 0.4755 0.494 1.315 1.036 2.157 0.6645 1.5465 0.082 0.294 1.557 1.4255 2.1755 1.3645 0.4665 0.91 1.8065 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 3.566 6.1375 6.863 4.96 7.153 7.63 6.7105 8.021 7.8035 4.6305 4.811 5.974 4.23 5.4445 4.9585 7.101 4.8335 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 6.1 7.505 5.2315 5.748 5.964 6.065 6.798 4.141 4.881 4.7085 7.9665 5.176 7.672 4.805 4.676 6.441 5.7195 472.2421645_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 5.104 5.01 5.727 1.941 5.909 5.258 472.2426908_MZ C22H30N6O4S_circa Un 1.0 None None None None Provisional assignment. Sildenafil is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. It was initially studied for use in hypertension (high blood pressure) and angina pectoris (a form of ischaemic cardiovascular disease). Phase I clinical trials under the direction of Ian Osterloh suggested that the drug had little effect on angina, but that it could induce marked penile erections; Sildenafil is a potent and selective inhibitor of cGMP specific phosphodiesterase type 5 (PDE5) which is responsible for degradation of cGMP in the corpus cavernosum. The molecular structure of sildenafil is similar to that of cGMP and acts as a competitive binding agent of PDE5 in the corpus cavernosum, resulting in more cGMP and better erections. Without sexual stimulation, and therefore lack of activation of the NO/cGMP system, sildenafil should not cause an erection. Other drugs that operate by the same mechanism include tadalafil (Cialis) and vardenafil (Levitra); Sildenafil citrate, sold under the names Viagra, Revatio and generically under various other names, is a drug used to treat male erectile dysfunction (impotence) and pulmonary arterial hypertension (PAH), developed by the pharmaceutical company Pfizer. Viagra pills are blue and diamond-shaped with the words 'Pfizer' on one side, and 'VGR xx' (where xx stands for '25', '50' or '100', the dose of that pill in milligrams) on the other. Its primary competitors on the market are tadalafil (Cialis), and vardenafil (Levitra). Caverta; Revatio; Sildenafil citrate; Viagra None None None 8.0785 8.865 9.261 8.445 9.524 9.771 10.131 8.9225 7.43 11.039 8.5855 7.5625 9.42 10.8065 7.943 9.115 10.217 472.2808408_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 1.1905 10.3625 4.693 1.934 0.329 7.7365 5.428 1.584 0.608 473.1473094_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 7.491 5.534 7.3605 4.55 7.663 6.044 6.939 5.5995 5.6235 3.576 6.3025 6.685 1.096 7.1135 7.11 3.379 473.2252583_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 6.2575 5.47 7.2125 4.6275 5.843 6.971 6.784 6.2005 6.995 6.799 3.6275 6.38 6.5215 6.6885 6.686 6.703 5.299 473.2270111_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 7.83 6.447 7.545 5.144 8.841 10.511 11.282 8.8415 7.696 6.4705 8.833 8.428 5.5055 8.3815 9.896 9.512 9.8535 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 2.563 4.388 4.4525 3.878 5.064 3.302 3.747 3.315 473.2513300_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 7.6525 7.687 7.263 7.823 6.0765 8.149 7.1895 7.438 8.3555 6.103 8.18 8.0005 6.9465 7.5155 8.34 7.372 7.6495 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 7.9555 5.8515 8.28 6.8445 7.773 9.587 8.946 8.936 6.809 8.9155 7.693 6.78 8.477 8.3675 7.9145 8.3345 9.3465 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 0.16 0.4035 8.09 1.273 473.3108130_MZ C26H46O6 Un 1.0 None None None None 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 9.557 9.363 10.1675 9.165 10.232 10.335 10.1195 10.212 9.938 10.532 10.143 9.2575 10.4755 10.5755 9.9725 10.423 10.5595 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 0.135 0.134 0.308 0.318 1.2215 0.361 0.4055 0.0 0.4955 0.78 1.0265 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 0.062 0.037 0.1415 0.08 0.0565 0.044 0.19 0.0 0.142 0.001 0.254 0.3515 0.001 0.048 473.3230285_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 0.346 0.002 0.379 0.272 0.05 0.507 0.2305 0.198 0.245 473.3238693_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 1.0735 0.178 0.8275 0.9425 0.1395 1.0 0.038 0.4625 0.691 0.343 0.329 0.978 0.321 0.386 1.246 0.219 0.2525 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 0.0 0.0445 0.011 0.003 0.114 473.3249410_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 1.541 6.431 7.132 3.7165 7.809 2.8525 5.916 4.773 4.8995 4.8535 3.045 1.8105 6.531 6.258 6.5075 6.168 5.889 475.0048145_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 6.7895 6.6535 6.729 5.355 6.5385 5.487 6.824 5.901 6.204 5.7725 7.603 5.56 5.623 5.857 7.8885 6.0435 6.201 475.1607018_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 4.713 6.086 3.4135 6.1735 5.2505 6.1985 4.638 2.7275 2.794 5.49 3.654 5.659 6.0005 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 6.854 5.518 7.0325 3.848 4.58 7.3915 6.3915 7.6905 6.5845 5.33 3.2895 6.357 5.7505 1.809 7.4395 6.9415 4.363 475.1709908_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 4.305 3.955 3.141 4.6155 6.9665 5.366 4.7445 9.132 6.452 3.877 3.285 2.86 475.1823131_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 1.063 7.537 2.02 0.478 0.918 0.5575 0.795 2.465 0.441 2.726 475.1926650_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 3.392 4.871 4.118 5.8815 5.9315 7.7155 5.56 5.416 5.158 8.248 6.6195 4.9145 5.234 5.506 4.9825 475.2051020_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 6.6005 6.4185 3.439 4.207 4.232 5.385 3.405 2.757 2.456 4.1845 475.2055268_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 2.947 6.746 3.163 4.076 5.954 1.89 1.894 475.2124599_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 3.7295 6.313 4.803 4.31 4.499 4.413 4.95 5.083 3.683 4.244 5.2085 4.594 3.41 2.1205 4.767 475.2199957_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 4.9345 4.672 5.079 7.9915 7.97 5.218 3.609 4.449 6.038 1.785 6.645 6.609 475.2399006_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 6.3225 7.7365 8.988 8.509 8.527 8.1305 8.6695 8.097 8.2595 8.772 7.8555 7.7495 8.9515 9.174 8.166 8.0445 8.7785 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 3.9165 2.65 4.69 2.177 5.236 6.7715 5.57 5.138 4.2615 3.0705 4.9765 2.038 2.331 2.211 4.167 5.2015 475.2575117_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 0.0 5.215 2.63 3.671 4.3385 5.078 475.2641628_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 5.8175 5.589 5.264 3.7435 4.3205 5.745 4.8105 4.774 5.465 3.3805 5.824 4.908 4.6075 7.4615 5.115 7.7515 475.2675044_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 4.79 2.491 2.6745 4.162 4.217 4.4505 4.8195 4.414 3.65 3.2065 6.12 3.722 4.6085 5.9995 2.472 3.4165 5.297 475.2677335_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 3.7325 2.851 4.525 5.2145 3.543 4.622 3.544 4.192 5.284 3.615 4.063 4.76 3.4105 5.4185 3.18 3.2355 5.7285 475.2678215_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 11.2165 10.7555 10.5245 9.789 10.288 9.5625 10.833 9.9575 10.5525 9.946 12.2135 10.25 10.159 10.2135 11.5365 10.15 11.2235 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 8.142 6.8585 5.305 5.8555 7.001 7.1515 6.3145 6.188 6.857 6.148 9.04 6.584 3.6375 6.636 7.253 5.5365 8.9305 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 9.805 8.7365 9.2735 9.2865 7.801 8.2665 8.7795 9.1845 9.56 8.8205 9.8725 9.343 8.9805 9.242 10.012 9.262 8.241 475.3187464_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 5.7035 7.9135 8.147 6.5205 8.538 5.603 6.553 6.6995 7.106 7.1105 6.522 5.309 8.237 7.5495 7.7675 7.752 6.8435 475.3328413_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 5.633 6.952 9.41 6.8835 7.618 7.784 7.0335 5.8115 5.62 7.108 5.1435 6.2335 6.7425 7.31 7.733 7.8705 7.4265 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 3.608 3.205 1.7175 1.8745 2.3125 1.844 2.979 1.509 0.01 2.8805 1.8375 3.4785 2.0845 2.1245 0.261 475.3351748_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 6.7895 9.893 9.8265 7.988 10.4105 7.116 8.1005 8.219 8.5705 8.4465 7.972 7.2675 9.8075 9.3415 9.0625 9.173 8.6195 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 4.178 3.2605 3.5255 4.133 3.7665 5.8485 5.944 5.232 4.1425 4.4675 2.5085 5.199 4.657 4.132 5.285 5.13 5.058 475.3431997_MZ C26H46O6_circa Un 1.0 None None None None Provisional assignment. 27-Norcholestanehexol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. The excretion of glucuronidated bile alcohols in urine is suggested to reflect an alternative metabolism of intermediates in the normal biosynthesis of bile acids. (PMID: 6548247, 11718684). 27-Norcholestane-3; 7; 12; 24; 25; 26-hexol None None None 5.742 4.2105 4.9655 3.507 5.359 5.269 4.5415 3.989 5.095 5.111 6.571 4.7445 4.8165 3.79 4.942 3.481 4.329 475.6704984_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 4.549 2.837 7.721 3.921 476.1818808_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 5.752 1.994 3.414 4.061 6.374 2.686 3.59 3.116 2.89 6.12 476.2236308_MZ C20H25N7O6_circa Un 1.0 None None None None Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 6.452 4.229 4.825 3.9505 3.588 3.502 6.132 4.602 476.2539315_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 4.999 5.74 6.786 5.728 6.1165 7.233 7.6765 7.312 6.146 7.229 6.0145 6.3095 7.596 6.665 4.4905 6.8455 7.624 476.2725831_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 5.273 4.0495 4.6585 4.4935 3.169 5.222 4.493 5.106 4.612 5.19 6.422 3.837 5.1965 5.591 4.9675 4.51 5.6715 476.2870212_MZ C20H25N7O6_circa Un 1.0 None None None None Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 9.1175 7.679 9.9395 8.9925 9.894 10.6975 10.336 10.2815 9.754 10.3405 10.1905 8.754 10.2305 10.381 9.545 9.9065 10.77 477.0307898_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 7.095 6.39 5.7925 6.814 6.515 477.2103704_MZ C20H25N7O6_circa Un 1.0 None None None None Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 5.7955 6.67 7.97 6.437 3.483 5.4575 5.3735 7.99 6.1535 6.9505 4.785 2.396 4.8985 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 8.913 6.819 5.646 5.463 4.5965 4.521 3.026 7.838 6.7645 4.852 6.9405 3.6765 3.637 6.406 477.2299770_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 9.494 8.1885 8.39 7.593 8.0385 9.899 8.526 9.7605 9.866 8.314 8.738 8.375 7.8915 9.3995 9.124 9.6305 9.52 477.2319011_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 6.5565 6.7635 8.3735 8.799 7.3395 8.593 9.164 8.8175 6.0585 8.9075 8.227 7.4305 9.0225 8.415 8.1145 8.3525 8.9205 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 7.279 5.663 7.873 7.89 10.3895 7.9785 6.2755 3.5125 6.752 6.6055 7.712 6.437 9.4595 3.8325 5.1375 7.372 477.2351795_MZ C20H25N7O6_circa Un 1.0 None None None None Provisional assignment. 5 methyltetrahydrofolic acid (5-MTHF) is the most biologically active form of the B-vitamin known as folic acid, also known generically as folate. 5-MTHF functions, in concert with vitamin B12, as a methyl-group donor involved in the conversion of the amino acid homocysteine to methionine. Methyl (CH3) group donation is vital to many bodily processes, including serotonin, melatonin, and DNA synthesis. Therapeutically, 5-MTHF is instrumental in reducing homocysteine levels, preventing neural tube defects, and improving vascular endothelial function. Research on folate supplementation suggests it plays a key role in preventing cervical dysplasia and protecting against neoplasia in ulcerative colitis. Folic acid also shows promise as part of a nutritional protocol to treat vitiligo, and may reduce inflammation of the gingiva. Furthermore, certain neurological, cognitive, and psychiatric presentations may be secondary to folate deficiency. Such presentations include depression, peripheral neuropathy, myelopathy, restless legs syndrome, insomnia, dementia, forgetfulness, irritability, endogenous depression, organic psychosis, and schizophrenia-like syndromes. After ingestion, the process of conversion of folic acid to the metabolically active coenzyme forms is relatively complex. Synthesis of the active forms of folic acid requires several enzymes, adequate liver and intestinal function, and adequate supplies of riboflavin (B2), niacin (B3), pyridoxine (B6), zinc, vitamin C, and serine. After formation of the coenzyme forms of the vitamin in the liver, these metabolically active compounds are secreted into the small intestine with bile (the folate enterohepatic cycle), where they are reabsorbed and distributed to tissues throughout the body. Human pharmacokinetic studies indicate folic acid has high bioavailability, with large oral doses of folic acid substantially raising plasma levels in healthy subjects in a time and dose dependent manner. Red blood cells (RBCs) appear to be the storage depot for folic acid, as RBC levels remain elevated for periods in excess of 40 days following discontinuation of supplementation. Folic acid is poorly transported to the brain and rapidly cleared from the central nervous system. The primary methods of elimination of absorbed folic acid are fecal (through bile) and urinary. Despite the biochemical complexity of this process, evidence suggests oral supplementation with folic acid increases the body's pool of 5-MTHF in healthy individuals. However, enzyme defects, mal-absorption, digestive system pathology, and liver disease can result in impaired ability to activate folic acid. In fact, some individuals have a severe congenital deficiency of the enzyme Methyl tetrahydrofolate reductase (5-MTHFR), which is needed to convert folic acid to 5-MTHF. Milder forms of this enzyme defect likely interact with dietary folate status to determine risk for some disease conditions. In individuals with a genetic defect of this enzyme (whether mild or severe), supplementation with 5- MTHF might be preferable to folic acid supplementation. (PMID: 17176169). 5-Methyl tetrahydrofolate; 5-Methyl-5; 6; 7; 8-tetrahydrofolate; 5-Methyl-tetrahydrofolate; 5-Methyltetrahydrofolate; 5-Methyltetrahydropteroylglutamate; Methyl folate; Methyl-tetrahydrofolate; N( 5)-Methyltetrahydrofolate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamate; N-(4-(((2-Amino-1; 4; 5; 6; 7; 8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamate; N-(5-Methyl-5; 6; 7; 8-tetrahydropteroyl)-L-glutamic acid; N5-Methyl-tetrahydrofolate; N5-Methyl-tetrahydrofolic acid; N5-methyltetrahydrofolate; N5-methyltetrahydropteroyl mono-L-glutamate; [(6S)-5-methyl-5; 6; 7; 8-tetrahydropteroyl]glutamate None None None 3.535 0.945 3.504 3.8995 7.813 1.733 0.775 4.578 1.582 2.022 6.188 5.96 477.2617156_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 3.438 1.257 5.844 10.994 8.503 4.371 6.983 7.725 3.8755 6.056 3.6465 9.763 9.064 5.299 5.281 7.1205 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 5.7885 12.631 10.199 5.535 7.272 8.1665 4.936 5.527 4.909 10.594 10.6125 4.6465 3.688 2.807 7.7795 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 3.051 2.8385 1.73 0.89 3.3805 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 4.669 5.981 5.494 6.55 5.6865 6.351 6.434 6.491 4.726 6.375 5.549 5.28 6.2235 4.956 5.838 6.161 6.6135 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 7.296 0.49 3.0805 8.418 2.068 5.433 478.2827228_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 5.64 2.43 6.9005 7.2865 5.975 7.601 6.2815 6.17 8.167 6.6815 5.2445 5.4925 6.523 7.7155 5.2005 6.344 7.3215 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 2.351 2.49 4.2215 3.264 1.921 2.244 478.3130956_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 2.926 2.55 1.954 3.2285 2.593 3.321 2.905 479.0278203_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 6.483 6.182 4.755 6.039 5.8385 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 3.804 4.1 1.663 5.827 1.382 3.51 5.79 4.604 4.97 4.327 2.923 479.1958240_MZ C23H46NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine with formula C23H46NO7P (11Z-octadecenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-vaccenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/18:1); LPE(0:0/18:1n7); LPE(0:0/18:1w7); LPE(18:1); Lyso-PE(0:0/18:1); Lyso-PE(0:0/18:1n7); Lyso-PE(0:0/18:1w7); Lyso-PE(18:1); LysoPE(0:0/18:1); LysoPE(0:0/18:1n7); LysoPE(0:0/18:1w7); LysoPE(18:1); Lysophosphatidylethanolamine(0:0/18:1); Lysophosphatidylethanolamine(0:0/18:1n7); Lysophosphatidylethanolamine(0:0/18:1w7); Lysophosphatidylethanolamine(18:1) None None None 3.68 4.1575 6.587 2.183 6.784 6.9085 6.177 6.319 5.8975 4.1685 6.3035 4.793 8.615 6.582 1.264 479.2130319_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 7.081 5.1795 5.025 6.407 479.2253487_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 4.26 4.501 6.698 6.572 6.7895 6.821 7.87 7.1175 5.58 6.3465 6.095 5.7005 8.745 4.6 7.177 4.898 6.715 479.2263682_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 4.933 2.022 3.3895 5.193 5.4665 6.1625 6.6325 4.9565 0.063 5.599 5.7525 4.298 5.1145 7.4385 4.0075 5.2875 6.3035 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 7.583 6.0015 7.3915 6.645 8.1305 8.599 9.103 8.537 4.1705 8.3825 7.624 8.08 9.291 9.4275 6.6275 7.434 8.541 479.3013158_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 1.683 5.276 4.623 5.442 3.213 2.68 1.666 3.1395 3.7745 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 7.83 6.5155 8.2385 9.127 7.687 9.1435 8.617 8.8715 7.9695 9.151 8.221 8.601 8.002 8.938 8.3685 8.532 9.03 480.3097008_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 4.154 4.8375 5.04 2.037 4.508 6.554 2.741 3.999 7.482 1.928 5.634 4.262 4.54 480.3099207_MZ C25H38O9_circa Un 1.0 None None None None Provisional assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide None None None 0.835 1.443 2.11 1.529 2.443 0.694 2.79 1.67 0.647 1.713 481.2307031_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 3.236 6.398 9.4665 4.976 7.8325 9.613 8.8625 9.026 7.379 7.39 5.6285 9.693 6.932 4.7775 10.526 9.637 6.852 481.2427335_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 5.5175 4.6685 5.902 6.013 5.0895 8.206 6.8255 6.9935 5.539 6.53 6.772 6.338 6.8145 6.9835 6.574 6.6305 7.272 481.2463721_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 0.993 3.61 4.876 2.636 1.288 2.3885 1.732 2.8785 0.9355 1.255 1.594 0.225 481.2563276_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 8.2845 8.014 8.1585 6.231 8.426 9.2 8.6545 9.0775 7.376 8.6025 8.3155 6.8075 8.0815 8.2235 8.5395 8.7625 8.644 481.2590331_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 8.31 8.4665 8.0165 8.4695 9.238 7.6445 7.2785 7.4545 8.297 8.9275 7.9265 8.271 8.6115 7.6365 9.222 7.2795 8.248 481.3153135_MZ C25H38O9 Un 1.0 None None None None Putative assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide None None None 5.4665 5.261 2.6985 8.582 8.3785 9.0255 4.4845 4.1955 5.5815 3.6225 2.373 3.903 6.324 7.1355 6.057 481.3160102_MZ C25H38O9 Un 1.0 None None None None Putative assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide None None None 3.897 4.361 0.88 1.831 5.5205 5.2285 5.8995 3.365 3.564 2.429 1.943 3.678 2.885 5.095 3.483 481.3163181_MZ C25H38O9 Un 1.0 None None None None Putative assignment. 11-beta-hydroxyandrosterone-3-glucuronide is a natural human metabolite of 11beta-hydroxyandrosterone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 11-beta-Hydroxyetiocholanolone-3-glucuronide; 11beta-hydroxyandrosterone 3-glucuronide None None None 4.756 3.7575 2.23 7.62 7.645 8.411 4.5695 3.7355 4.818 3.908 1.634 2.9545 5.5465 6.6005 5.786 481.3168158_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 6.9815 7.0995 6.1245 4.521 5.6715 8.961 9.7145 10.222 6.704 7.0485 7.327 5.6555 5.4735 6.1655 7.6765 8.5715 8.032 481.3169304_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 3.642 4.314 5.395 4.6305 4.565 6.7745 5.957 3.2845 4.3495 3.68 2.096 5.287 5.7065 4.8575 4.751 4.9055 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 1.022 1.406 2.15 3.3575 4.07 3.2175 2.176 2.1655 2.9715 0.0435 1.311 3.857 1.756 2.346 3.4335 482.2299807_MZ C9H16N3O14P3_circa Un 1.0 None None None None Provisional assignment. Cytidine 5'-(tetrahydrogen triphosphate) or CTP is a cytosine nucleotide containing three phosphate groups esterified to a ribose moiety at the 5' position. CTP is integral to the synthesis or mRNA, rRNA and tRNA through RNA polymerases. Cytidine triphosphate (CTP) is also critical to the synthesis of phosphatidylcholine via the enzyme CTP: phosphocholine cytidyltransferase. This reaction is the rate-limiting step in the synthesis of phosphatidylcholine. 5'-(Tetrahydrogen triphosphate) cytidine; 5'-CTP; CTP; Cytidine 3'-triphosphate; Cytidine 5'-(tetrahydrogen triphosphate); Cytidine 5'-triphosphate; Cytidine 5'-triphosphoric acid; Cytidine 5-Prime-Triphosphate; Cytidine mono; Cytidine mono(tetrahydrogen triphosphate) (ester); Cytidine Triphosphate; Cytidine-5'-triphosphate; Deoxycytosine triphosphate; H4ctp None None None 4.098 4.683 4.465 1.907 5.627 6.8725 4.265 6.136 4.9925 4.036 7.718 4.986 5.2075 4.3275 6.1445 5.706 5.142 482.2342507_MZ C9H16N3O14P3_circa Un 1.0 None None None None Provisional assignment. Cytidine 5'-(tetrahydrogen triphosphate) or CTP is a cytosine nucleotide containing three phosphate groups esterified to a ribose moiety at the 5' position. CTP is integral to the synthesis or mRNA, rRNA and tRNA through RNA polymerases. Cytidine triphosphate (CTP) is also critical to the synthesis of phosphatidylcholine via the enzyme CTP: phosphocholine cytidyltransferase. This reaction is the rate-limiting step in the synthesis of phosphatidylcholine. 5'-(Tetrahydrogen triphosphate) cytidine; 5'-CTP; CTP; Cytidine 3'-triphosphate; Cytidine 5'-(tetrahydrogen triphosphate); Cytidine 5'-triphosphate; Cytidine 5'-triphosphoric acid; Cytidine 5-Prime-Triphosphate; Cytidine mono; Cytidine mono(tetrahydrogen triphosphate) (ester); Cytidine Triphosphate; Cytidine-5'-triphosphate; Deoxycytosine triphosphate; H4ctp None None None 5.126 1.728 3.5155 0.011 1.464 2.145 482.2794281_MZ C9H16N3O14P3_circa Un 1.0 None None None None Provisional assignment. Cytidine 5'-(tetrahydrogen triphosphate) or CTP is a cytosine nucleotide containing three phosphate groups esterified to a ribose moiety at the 5' position. CTP is integral to the synthesis or mRNA, rRNA and tRNA through RNA polymerases. Cytidine triphosphate (CTP) is also critical to the synthesis of phosphatidylcholine via the enzyme CTP: phosphocholine cytidyltransferase. This reaction is the rate-limiting step in the synthesis of phosphatidylcholine. 5'-(Tetrahydrogen triphosphate) cytidine; 5'-CTP; CTP; Cytidine 3'-triphosphate; Cytidine 5'-(tetrahydrogen triphosphate); Cytidine 5'-triphosphate; Cytidine 5'-triphosphoric acid; Cytidine 5-Prime-Triphosphate; Cytidine mono; Cytidine mono(tetrahydrogen triphosphate) (ester); Cytidine Triphosphate; Cytidine-5'-triphosphate; Deoxycytosine triphosphate; H4ctp None None None 4.835 3.929 2.921 4.305 4.911 3.655 4.1525 3.414 4.901 4.656 3.051 0.935 3.693 3.8175 3.403 482.2815950_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 2.797 1.3 1.921 2.473 2.3755 1.8555 1.913 2.252 1.805 2.319 2.887 0.081 482.2820480_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 5.0005 3.129 4.642 5.817 3.231 6.329 6.643 5.8435 4.481 5.255 5.077 5.2575 6.2455 5.234 3.4405 5.244 6.5575 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 8.5635 8.2205 8.502 7.506 8.8335 8.205 9.5425 8.184 8.0665 8.4605 6.828 6.143 8.5445 8.658 8.7695 8.9245 9.952 483.2069770_MZ C9H15N2O15P3_circa Un 1.0 None None None None Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia). 5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP None None None 3.434 4.6495 5.7795 5.4565 6.907 8.43 6.974 6.129 5.861 5.608 6.052 6.973 6.0375 7.1935 4.931 9.019 6.9205 483.2079094_MZ C9H15N2O15P3_circa Un 1.0 None None None None Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia). 5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP None None None 4.674 7.117 6.205 3.9565 3.847 2.534 4.9435 3.5935 3.912 5.263 3.444 4.7965 3.097 6.003 5.198 3.548 4.83 483.2086946_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 6.535 7.3815 6.256 5.633 8.0485 8.139 8.558 8.694 7.2615 4.551 4.212 6.8305 4.6295 6.3355 6.61 7.5805 7.3175 483.2113695_MZ C9H15N2O15P3_circa Un 1.0 None None None None Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia). 5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP None None None 4.345 4.8725 3.858 5.169 4.816 5.2475 4.858 3.471 5.2315 5.7665 5.0285 3.6695 4.965 4.1755 5.427 483.2198886_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 6.1415 5.902 9.933 6.625 8.3285 10.146 8.638 9.206 9.3885 8.86 4.731 10.2405 9.018 6.223 9.7175 9.486 7.081 483.2571145_MZ C9H15N2O15P3_circa Un 1.0 None None None None Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia). 5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP None None None 10.765 10.958 10.4305 10.242 11.19 12.2695 11.4135 12.2285 11.1955 11.541 11.884 10.851 11.4925 11.679 11.1585 11.733 11.849 483.2596017_MZ C9H15N2O15P3_circa Un 1.0 None None None None Provisional assignment. Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. Uridine triphosphate has the role of a source of energy or an activator of substrates in metabolic reactions, like that of adenosine triphosphate, but more specific. When Uridine triphosphate activates a substrate, UDP-substrate is usually formed and inorganic phosphate is released. (Wikipedia). 5'-UTP; Uridine 5'-triphosphate; Uridine mono(tetrahydrogen triphosphate); Uridine triphosphate; Uteplex; UTP None None None 0.062 1.736 3.214 5.274 6.66 4.9185 2.067 2.799 2.4405 1.015 4.285 3.673 483.3020591_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 0.4055 0.795 0.874 4.494 3.2885 1.726 3.388 1.525 2.4845 2.1395 1.963 484.2014349_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 6.3825 4.2605 5.7925 6.864 3.9335 3.668 4.672 4.36 5.488 5.671 484.2453127_MZ C22H44NO7P Un 1.0 None None None None LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 3.645 2.932 2.957 2.157 4.3525 3.4055 4.5665 3.961 2.435 3.2965 6.6945 4.321 4.357 4.112 3.873 4.354 484.2497652_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 7.3095 8.253 8.0505 7.281 8.0745 9.112 8.552 8.8545 7.515 8.342 8.8665 8.2185 8.7665 8.765 8.1495 8.884 9.395 484.2726904_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 5.438 2.9715 4.3445 3.4175 3.963 5.0575 5.5915 5.9155 5.221 5.789 2.304 5.04 3.7975 6.0135 3.183 5.5725 4.3525 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 6.723 5.6165 7.006 6.7735 8.018 8.427 7.8625 8.589 6.4885 7.1655 7.093 7.3535 8.767 7.573 4.4975 7.0215 7.8615 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 6.965 6.427 6.363 7.0655 8.111 8.755 7.9855 8.496 6.646 5.6905 6.642 7.879 8.304 6.8155 5.8825 6.8525 8.055 485.2215290_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 3.685 3.273 2.387 4.957 6.37 6.065 5.275 3.5965 3.003 3.9185 3.469 3.52 4.879 4.8965 5.218 485.2217058_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 13.726 14.132 14.191 13.8635 14.0125 13.1865 14.7515 13.934 13.712 14.579 10.809 14.026 14.904 12.576 13.371 14.9975 13.499 485.2218283_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 2.0345 2.409 4.6165 7.285 5.9455 7.1185 4.937 1.192 2.3165 3.866 3.855 6.7655 6.185 485.2222020_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 10.297 11.653 12.4425 11.3825 14.6955 13.3975 11.5075 12.5815 11.5455 12.444 9.642 14.6885 12.1945 11.021 10.3925 12.225 10.527 485.2250756_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 3.997 3.95 4.026 2.705 3.777 4.066 2.571 3.681 485.2325750_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 4.065 5.703 4.96 5.533 4.6735 5.49 5.9265 4.4225 4.8615 4.2865 5.689 5.356 4.0925 4.7405 4.8415 6.101 485.2828492_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 7.273 7.3745 7.534 6.7605 7.9285 8.732 8.219 8.888 7.78 8.4285 7.8275 7.6495 8.049 8.365 7.7675 9.4545 8.536 485.2866078_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 1.5525 2.1305 2.513 1.5955 3.288 3.8195 4.1125 3.613 3.005 2.9365 2.556 2.062 2.3375 2.626 3.225 3.1155 3.2145 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 0.477 0.0395 0.3495 0.433 1.554 2.7105 2.0775 2.6735 0.455 0.957 0.663 0.134 0.118 0.065 0.99 1.4425 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 0.0045 0.925 0.1385 0.22 0.016 0.015 0.082 0.743 0.92 0.697 0.064 0.196 485.2898575_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 3.6525 5.865 4.372 2.7295 3.029 4.536 4.0535 5.352 5.937 3.538 2.784 3.4345 2.799 2.685 485.3032581_MZ C22H44NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(14:1(9Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(14:1(9Z)), in particular, consists of one chain of myristoleic acid at the C-1 position. The myristoleic acid moiety is derived from milk fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Myristoleoyl-glycero-3-phosphocholine; LPC(14:1); LPC(14:1/0:0); LPC(14:1n5/0:0); LPC(14:1w5/0:0); LyPC(14:1); LyPC(14:1/0:0); LyPC(14:1n5/0:0); LyPC(14:1w5/0:0); LysoPC(14:1); LysoPC(14:1/0:0); LysoPC(14:1n5/0:0); LysoPC(14:1w5/0:0); Lysophosphatidylcholine(14:1); Lysophosphatidylcholine(14:1/0:0); Lysophosphatidylcholine(14:1n5/0:0); Lysophosphatidylcholine(14:1w5/0:0) None None None 3.326 2.495 5.3615 6.084 5.326 7.1455 6.975 6.9235 4.5965 4.8385 5.287 3.8805 6.742 5.1185 1.453 5.724 6.339 485.3100467_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 6.4155 5.769 6.1395 7.393 7.896 6.6665 6.6575 7.875 6.3745 6.975 6.519 7.1625 7.958 7.359 6.418 7.8035 7.5075 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 0.252 0.182 0.215 0.028 0.105 485.3251980_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 0.1 0.0 0.348 1.976 486.2283223_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 10.637 7.8885 9.2585 9.102 9.9525 10.6135 10.1805 10.4855 9.527 10.355 10.4505 9.279 10.4395 11.067 8.1655 9.2045 11.436 487.2362548_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 11.5525 13.854 14.8505 14.2925 15.7715 16.305 14.9755 16.003 15.238 12.1045 10.5265 15.1 12.509 14.2825 12.281 14.595 11.775 487.2368774_MZ C11H20O16P2_circa Un 1.0 None None None None Provisional assignment. 1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4. 1-Phosphatidyl-1D-myo-inositol 3-phosphate; Phosphatidylinositol 3-phosphate None None None 16.816 17.4045 16.979 17.2815 16.7585 15.8855 17.373 16.506 16.842 17.9515 13.2335 17.1605 18.117 16.622 16.1565 17.483 16.0005 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 3.8525 2.485 3.9485 2.288 6.6095 7.9285 6.999 6.883 5.5055 1.299 6.4995 4.4055 5.995 6.0715 6.923 487.2380532_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 5.583 6.0705 3.516 5.615 3.7995 7.763 2.19 2.97 2.6785 487.2422038_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 3.809 7.097 3.37 1.909 2.438 487.2951290_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 10.345 10.7955 10.338 9.6465 11.0965 11.081 10.5145 11.3855 10.5995 10.7825 10.8295 9.881 10.8455 10.8405 10.753 11.1925 11.077 487.2993951_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 3.376 1.874 4.496 3.615 3.006 3.662 2.072 2.303 2.997 4.885 487.3011685_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 2.062 3.4385 2.8165 3.462 3.8015 4.0675 0.8285 1.754 1.662 0.9155 3.274 3.636 4.327 3.91 487.3021265_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 4.727 0.108 0.445 0.436 0.679 4.459 1.447 0.029 487.3022933_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 0.295 0.89 0.9945 2.56 2.3155 1.9855 1.9855 1.737 0.11 0.502 1.991 1.0595 0.664 2.0685 1.315 487.3038519_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 0.49 1.067 1.1875 4.3335 2.2135 3.4205 2.3395 3.433 1.738 1.117 0.453 3.6245 3.572 1.7635 3.875 2.453 3.054 487.3411640_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 3.94 2.618 0.911 5.332 4.306 0.829 4.5195 1.152 2.767 1.839 2.25 2.076 0.375 0.8655 2.879 487.4952847_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 3.483 7.5775 3.969 8.1115 4.086 487.7382208_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 4.814 3.3055 4.6825 3.536 488.1814547_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 4.495 3.199 7.048 1.613 1.899 3.209 4.592 488.2282715_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 5.0485 9.174 5.054 6.119 4.153 5.3255 5.41 6.795 4.0655 5.603 4.794 4.3495 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 4.268 6.1755 5.319 6.9 3.763 7.426 3.434 2.621 3.247 6.2085 6.8395 2.553 5.363 3.8795 6.187 488.3105481_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 1.015 1.4135 0.3515 1.7305 1.709 0.563 1.468 0.9705 0.7685 0.471 0.884 0.8655 1.21 1.5535 0.4165 0.726 488.3113506_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 0.075 0.044 1.651 0.431 0.829 0.249 0.1955 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 9.3065 8.987 7.173 2.8485 8.4645 10.311 9.186 9.5655 5.8 8.793 8.0485 7.6835 5.2805 7.0105 8.4835 9.206 9.17 489.2337558_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 4.923 3.993 4.882 3.656 5.474 3.94 3.826 4.667 3.521 4.4885 4.617 3.094 3.181 5.18 489.2487811_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 5.6045 5.78 4.227 2.398 6.6 6.2305 6.094 5.055 1.686 4.479 1.7275 3.337 4.15 4.8935 6.652 489.2527044_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 3.02 4.647 3.506 2.8295 2.695 5.007 3.047 0.186 4.207 3.699 2.688 3.55 2.774 489.2536536_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 9.164 5.412 5.474 5.945 3.638 4.861 4.5675 3.047 8.1155 6.122 2.02 8.622 2.77 3.333 3.024 5.1225 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 4.533 6.66 10.357 8.629 3.5895 5.832 8.158 4.9105 4.421 8.847 7.9005 3.055 5.698 5.738 6.371 489.2897246_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 3.914 4.441 4.3465 4.733 3.3395 5.0855 5.2985 5.094 3.348 4.467 5.0785 4.441 5.2425 4.646 3.8885 4.845 5.094 489.3125153_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 2.858 4.741 1.61 3.572 2.419 1.5345 3.141 3.578 3.5835 3.821 489.3139211_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 0.02 0.097 0.002 0.009 0.1965 0.034 0.06 489.3141781_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 10.151 11.068 11.0645 10.398 10.547 10.6225 10.8035 11.257 10.311 10.533 10.366 9.6065 10.986 11.415 10.4615 11.132 11.062 489.3185257_MZ C30H46O4 Un 1.0 None None None None Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 12.9875 13.0145 11.699 11.9525 12.2915 13.082 12.48 14.046 12.9755 12.4185 12.6245 12.407 12.104 12.4155 12.2145 12.999 12.767 490.2814972_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 5.07 2.183 6.092 7.092 6.4485 3.88 6.453 4.849 6.0115 4.277 6.5445 5.849 6.9615 5.171 4.4935 6.768 490.3190937_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 5.8035 4.6755 4.3255 5.487 7.044 6.547 7.5115 7.951 5.003 6.552 6.822 6.012 7.243 6.279 6.304 6.776 7.255 491.1958964_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 8.867 8.1555 6.829 2.831 7.778 9.3405 8.4705 8.863 5.982 8.055 7.707 7.361 4.7305 7.135 7.524 8.5395 8.6315 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 6.3885 6.109 5.6155 5.448 5.8365 5.405 5.344 5.5045 5.5445 4.899 6.2145 4.104 4.71 6.4745 5.3415 5.1425 6.0425 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 4.73 3.864 3.765 3.144 2.74 2.947 3.798 491.2458334_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 5.758 4.72 7.4925 6.051 7.0445 6.7775 7.7055 6.9265 4.331 7.006 5.649 4.7405 7.453 6.582 5.4435 5.0835 8.0555 491.2470441_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 7.182 4.744 8.559 6.825 6.62 9.322 4.3545 6.543 7.6045 7.087 9.534 6.6055 5.102 3.285 4.5985 5.051 491.2490597_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 4.4305 6.4375 5.948 3.799 5.9745 4.274 2.6305 5.182 4.541 4.226 5.077 5.597 4.962 4.7895 5.511 491.2542860_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 4.6735 5.511 5.2855 6.271 6.639 5.7685 6.2535 6.8405 5.1885 6.3435 5.0105 4.033 6.4835 5.853 3.8045 6.246 6.933 491.2588538_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 6.4395 5.379 3.8855 7.002 5.9835 7.164 6.707 7.806 6.9455 7.1255 6.478 6.426 8.2665 7.7395 4.345 6.534 7.884 491.2627269_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 4.297 3.036 0.987 2.128 6.1375 5.933 5.536 4.373 2.7685 2.7095 3.668 491.2632107_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 7.6595 6.252 7.779 5.467 5.141 8.42 6.839 8.309 8.487 4.848 6.36 8.368 4.964 7.1815 6.8965 7.8485 7.8605 491.2634125_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 5.415 4.786 5.709 6.08 3.7615 5.3135 4.728 3.3025 4.189 5.468 5.077 3.855 5.352 491.2655751_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 5.2035 5.572 3.4955 6.001 5.564 8.0325 7.837 7.6105 6.2255 6.132 6.287 5.937 5.0835 5.5785 6.2615 6.333 6.8095 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 4.468 5.358 4.585 5.091 2.998 5.7025 5.327 5.31 5.002 5.113 3.591 5.6285 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 8.1105 6.5525 7.3695 6.566 7.744 8.956 9.1635 8.9085 7.1805 7.048 10.122 7.515 7.8475 8.1695 8.955 7.945 8.754 491.2973680_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 4.36 5.6385 5.212 3.508 5.8785 5.192 5.162 5.6785 4.6805 5.6225 5.0315 4.606 4.8635 5.2015 5.932 491.3148806_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 4.396 6.0045 6.8555 4.8095 6.644 5.3795 4.639 6.139 4.904 4.1975 2.0845 6.852 6.783 6.255 5.815 6.4525 491.3297569_MZ C30H46O4_circa Un 1.0 None None None None Provisional assignment. Glycyrrhetinic acid is a pentacyclic triterpenoid derivative of the beta-amyrin type obtained from the hydrolysis of glycyrrhizic acid, which was obtained from the herb liquorice. It is used in flavouring and it masks the bitter taste of drugs like aloe and quinine. It is effective in the treatment of peptic ulcer and also has expectorant (antitussive) properties (Chandler,1985). In glycyrrhetinic acid the functional group (R) is a hydroxyl group. Research in 2005 demonstrated that with a proper functional group a very effective glycyrrhetinic artificial sweetener can be obtained. When R is an anionic NHCO(CH2)CO2K side chain, the sweetening effect is found to 1200 times that of sugar (human sensory panel data). A shorter or longer spacer reduces the sweetening effect. One explanation is that the taste bud cell receptor has 1.3 nanometers (13 angstroms) available for docking with the sweetener molecule. In addition the sweetener molecule requires three proton donor positions of which two reside at the extremities to be able to interact efficiently with the receptor cavity (Wikipedia). 18b-Glycyrrhetic acid; 18b-Glycyrrhetinic acid; 18b-Glycyrrhtinic acid; 3-Glycyrrhetinic acid; 3-Hydroxy-11-oxoolean-12-en-29-oate; 3-Hydroxy-11-oxoolean-12-en-29-oic acid; 3-Hydroxy-11-oxoolean-12-en-29-oic acid (ACD/Name 4.0); 3b-Hydroxy-11-oxo-Olean-12-en-30-oate; 3b-Hydroxy-11-oxo-Olean-12-en-30-oic acid; 3b-Hydroxy-11-oxoolean-12-en-30-oate; 3b-Hydroxy-11-oxoolean-12-en-30-oic acid; a-Glycyrrhetinic acid; alpha-Glycyrrhetinic acid; b-Glycyrrhetic acid; beta-Glycyrrhetic acid; Biosone; Enoxolone; Glycyrrhetic acid; Glycyrrhetin; Glycyrrhetinate; Glycyrrhetinic acid; Uralenic acid None None None 6.978 9.385 8.95 2.134 9.0755 7.3075 8.0525 8.643 8.9045 7.6145 6.0565 8.447 8.87 7.6125 9.0765 9.1195 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 5.467 6.2475 6.84 0.313 0.8455 0.105 3.194 3.766 6.067 6.897 3.198 5.234 491.3321230_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 4.846 7.4475 8.249 2.435 7.1595 5.4145 7.0335 6.528 6.242 7.7765 6.0 2.8505 6.423 5.5635 6.723 6.969 7.0445 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 5.8005 5.765 4.8605 6.961 5.385 6.068 6.3865 6.086 6.686 5.341 4.9665 6.816 5.8105 6.39 6.2505 6.808 492.2560962_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 6.655 5.643 5.1105 6.431 5.6355 6.812 6.467 6.9945 6.397 6.99 7.5355 4.998 6.248 6.684 5.2455 6.3545 6.889 492.2791887_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 4.921 4.793 1.274 2.708 4.126 3.928 2.3655 1.637 4.087 3.075 492.3477869_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 2.507 3.454 2.531 1.511 4.238 5.321 2.178 2.366 1.655 3.875 493.2015369_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 7.804 6.704 8.969 6.766 8.176 7.65 7.5845 8.333 4.154 6.7985 8.398 3.8065 8.789 7.247 6.298 493.2249505_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 7.526 9.3195 4.9045 9.5265 7.725 7.7805 7.815 7.443 7.824 7.9025 2.953 8.813 9.0605 5.636 5.873 7.9205 5.3905 493.2381075_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 4.795 5.3255 6.7175 6.218 7.583 7.672 8.427 7.418 4.736 8.5295 5.6515 5.4405 7.3855 7.085 5.7035 5.783 8.289 493.2499689_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 10.305 9.5905 9.99 10.483 10.197 11.795 11.0035 11.442 11.14 10.935 10.08 10.026 10.471 10.8285 9.244 10.324 11.6695 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 6.6395 6.599 3.163 3.094 6.659 4.994 494.2115308_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 6.9705 8.7545 5.74 8.938 8.1235 7.598 7.9205 7.752 8.269 8.4075 7.8925 7.652 7.1335 7.667 8.373 7.645 494.2320307_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 5.286 7.8595 6.27 7.152 7.2955 8.15 8.569 7.5755 3.389 9.4125 6.092 6.144 8.024 8.787 7.1765 7.3075 8.4055 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 2.217 4.759 6.889 4.47 3.571 4.667 1.813 5.5505 5.0645 6.1635 4.2305 4.6895 494.2567413_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 7.594 0.153 0.44 0.347 0.724 0.042 0.147 494.2890614_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 3.093 3.1475 3.508 2.268 1.357 3.07 2.585 494.2995368_MZ C21H36N8O6_circa Un 1.0 None None None None Provisional assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 8.3115 7.8595 7.677 7.45 8.3605 9.4145 9.0265 8.741 8.6085 8.7715 8.651 7.359 8.722 9.368 7.56 8.481 9.5525 495.1828367_MZ C21H36N8O6 Un 1.0 None None None None Putative assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 3.277 4.429 3.309 1.666 5.981 3.266 2.733 5.166 4.722 3.7955 6.445 6.136 2.883 495.1940198_MZ C21H36N8O6 Un 1.0 None None None None Putative assignment. Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 7.6875 3.852 2.5705 2.365 5.598 2.552 495.2296603_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 4.1785 4.421 5.761 5.1725 5.745 4.342 5.6895 3.57 4.3095 6.3515 4.679 5.0485 5.06 5.146 5.3715 3.078 5.573 495.2710939_MZ C21H36N8O6 Un 1.0 None None None None Enterostatin APGPR (Ala-Pro-Gly-Pro-Arg) is a pentapeptide released from procolipase during fat digestion. In addition to the pancreas, enterostatin-immunoreactive cells are also present in the antrum and proximal small intestine. Enterostatin selectively reduces fat intake, decreases insulin secretion, and also increases energy expenditure by activating brown adipose tissue during high-fat feeding. Enterostatins are pentapeptides derived from the NH2-terminus of procolipase after tryptic cleavage and belong to the family of gut-brain peptides. Enterostatin is generated by the action of trypsin on procolipase in the intestinal lumen. Its structure is highly conserved in evolution, with an amino acid sequence of XPXPR. Three enterostatin sequences, Val-Pro-Asp-Pro-Arg (VPDPR), Val-Pro-Gly-Pro-Arg (VPGPR), and Ala-Pro-Gly-Pro-Arg (APGPR), have been studied extensively and shown to be almost equally effective in their ability to decrease dietary fat preference. Enterostatins are selective inhibitors of appetite, particularly of fat intake. Hyperenterostatinemia in obesity is probably secondary to enterostatin resistance; therefore, the regulatory system is producing more enterostatin to counteract the resistance. This is very similar to hyperinsulinemia and hyperleptinemia in obesity. The diminution in the meal-induced secretion of enterostatin in obesity suggests a delay in the appearance of satiety, leading to increased caloric intake. In rats enterostatin decreases body weight by decreasing fat-calorie intake and increasing the sympathetic firing rate of the nerves in interscapular brown adipose tissue. Enterostatin levels are elevated in the plasma of obese women, and enterostatin secretion is diminished after satiety. Oral administration of enterostatin, however, has no effect on food intake, energy expenditure, or body weight in subjects with a preference for a high-fat diet experiencing a negative energy and fat balance, and the physiology of enterostatin in humans remains to be defined. (PMID: 10084574, 9526102, 8886249). APGPR; H-Ala-Pro-Gly-Pro-Arg-OH; L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine; N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine None None None 9.2745 8.5265 9.107 9.531 9.493 10.7465 10.236 10.813 10.4275 10.1025 9.8145 9.986 10.197 10.4135 9.7035 10.296 10.843 495.2965631_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 2.824 1.967 3.055 1.6595 1.929 2.971 495.2969964_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 2.698 12.637 4.915 10.4485 10.2625 5.391 3.378 0.196 13.334 2.905 5.8625 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 2.286 1.405 2.951 2.3475 2.6 2.556 496.2649747_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 4.7765 5.594 5.2505 5.721 6.947 6.7925 6.6565 7.1725 6.585 6.722 7.252 5.5295 6.5 5.9295 5.7905 6.393 6.988 496.2747321_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 7.603 9.968 10.6 8.003 10.1675 9.721 9.851 10.194 9.424 9.6625 8.547 6.9875 9.9905 8.9405 9.082 10.0685 10.281 496.2813692_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 4.662 5.3015 4.9215 4.369 6.2255 4.9925 5.9315 6.5665 4.025 4.6935 4.674 3.7055 4.8425 5.78 4.1625 5.808 6.0625 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 6.3365 4.973 6.469 7.177 6.775 8.1725 8.3105 7.905 6.7325 8.2555 6.8725 6.083 7.6815 6.907 6.672 6.647 8.222 497.2665851_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 10.476 9.421 10.5835 11.0215 11.1955 11.884 11.5125 12.104 10.096 11.5925 11.073 11.0855 11.726 10.788 10.593 11.0665 11.8545 497.3477343_MZ C26H45NO6S_circa Un 1.0 None None None None Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid None None None 3.002 2.679 6.643 4.239 4.0535 4.1445 3.745 4.405 3.41 1.668 3.237 5.327 5.3925 4.284 3.6225 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 2.404 4.136 3.366 4.6815 3.728 0.345 3.9915 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 4.658 5.413 6.167 7.8465 8.153 3.7785 6.874 7.3525 5.45 3.9835 10.0145 8.3455 4.4495 6.499 4.906 5.577 498.2765666_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 5.3715 3.836 4.731 4.303 5.508 5.351 6.3495 5.779 3.12 4.653 3.654 5.0125 4.506 4.52 6.1665 4.73 5.178 498.2781043_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 7.894 5.4495 8.0335 7.1175 8.8205 9.199 9.463 9.4585 7.074 9.493 8.23 7.316 9.1905 7.9705 8.3465 8.9555 9.4065 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 4.733 6.701 5.4865 6.717 5.171 5.4885 6.606 4.8685 5.067 7.328 5.2625 7.3615 6.4605 3.056 499.2009383_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 2.408 5.2955 3.7325 2.0845 4.8085 7.4165 6.859 6.9575 5.238 4.526 4.9635 3.2325 3.9315 5.33 7.4595 4.4785 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 2.4435 1.85 5.0485 4.9305 3.7585 1.069 2.138 4.686 0.194 499.2027398_MZ C26H45NO6S_circa Un 1.0 None None None None Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid None None None 7.6465 8.6585 8.203 9.0785 7.905 7.7975 7.28 11.398 8.801 8.573 7.068 10.156 7.327 8.0485 10.1515 9.4105 8.858 499.2510468_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 5.252 6.48 4.355 4.416 4.4635 1.996 4.734 5.246 2.581 4.956 2.206 3.5695 4.91 5.011 499.2747049_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 4.22 5.7265 3.7815 4.3115 4.971 3.576 6.602 4.8505 5.428 6.0535 6.6125 4.919 6.6665 5.0715 6.1455 6.635 5.67 499.3012258_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 3.972 2.9465 3.154 0.629 5.8645 4.7 4.1455 5.4385 3.1395 2.6445 2.777 1.708 4.381 4.8355 1.428 4.1155 5.702 499.3053497_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 2.2565 3.625 4.0395 3.227 4.5355 5.058 4.38 3.977 3.4695 3.7805 2.9815 4.583 4.2345 5.302 5.188 4.345 500.2680529_MZ C26H45NO6S_circa Un 1.0 None None None None Provisional assignment. Tauroursodeoxycholic acid or Taurodeoxycholic acid or Taurochenodesoxycholic acid 12-Deoxycholyltaurine; 12-Desoxycholyltaurine; 3a; 7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide; Chenodeoxycholyltaurine; Chenyltaurine; N-(3a; 7a-Dihydroxy-5b-cholan-24-oyl)-Taurine; Taurochenodeoxycholate; Taurochenodeoxycholic acid; Taurochenodesoxycholate; Taurochenodesoxycholic acid None None None 6.7265 4.6965 4.213 7.1075 3.546 7.4585 6.9165 7.413 5.9725 7.568 4.888 7.4185 4.18 9.3475 5.727 4.396 7.847 500.2693995_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 7.786 4.7355 4.6765 4.7945 2.554 8.1955 4.034 5.423 2.033 6.324 7.513 6.508 5.782 501.1870482_MZ C18H32O16_circa Un 1.0 None None None None Provisional assignment. Maltotriose or Raffinose or Levan or 3-Galactosyllactose or Dextrin or 1-Kestose or Melezitose 4-O-(4-O-Hexopyranosylhexopyranosyl)hexose; Amylotriose; D-(+)-Maltotriose; delta-(+)-Maltotriose; Maltotriose; O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucose; O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucose None None None 5.297 5.567 4.832 4.877 4.9655 3.9545 4.8445 4.8455 5.18 4.3255 6.2145 4.8245 4.5885 4.255 6.0435 4.155 5.1595 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 8.158 6.204 7.3785 4.44 6.4 8.6205 6.485 8.362 8.194 5.37 7.4415 4.1545 5.4115 7.5425 7.8565 8.3125 8.4005 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 4.687 2.612 4.2915 6.5745 5.862 4.112 3.97 2.879 4.342 4.0735 3.228 5.0125 4.463 5.181 6.106 501.2207318_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 4.515 3.769 5.884 7.032 4.228 6.297 5.455 3.639 3.738 2.767 2.8845 3.847 6.6465 4.7325 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 7.093 6.798 10.344 7.087 7.574 8.8315 10.142 8.902 6.6155 9.4875 8.397 8.037 9.547 9.6265 7.602 7.616 9.8395 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 6.7935 7.391 7.328 7.4075 6.8605 6.742 7.549 6.86 6.407 8.0835 6.4205 7.8045 8.507 6.8385 8.471 7.7335 7.5485 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 7.3985 5.643 6.6865 6.94 6.0335 8.297 7.4715 8.32 8.115 7.265 6.818 6.692 6.8715 8.455 7.136 8.021 8.5135 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 2.784 0.013 1.9095 4.046 2.291 2.727 1.4505 2.544 4.0645 2.627 4.582 3.088 3.459 2.957 3.1815 3.204 4.172 501.2892495_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 9.563 8.031 8.997 8.2045 9.481 10.72 10.239 11.265 9.952 9.9735 9.7855 9.949 10.5735 9.902 9.3595 10.4105 10.667 501.2910496_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 7.606 6.6885 6.534 6.237 7.746 8.492 8.23 8.671 6.8235 7.7695 7.177 6.907 8.064 6.6525 6.9135 8.343 8.3935 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 3.678 2.204 1.1905 2.763 5.079 5.048 5.977 2.436 3.029 3.073 2.41 2.4515 2.125 1.315 4.369 4.242 501.3107295_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 5.862 0.576 0.137 2.392 2.716 1.1235 6.0015 2.735 2.675 1.686 1.1255 4.735 4.1455 3.392 501.3107692_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 4.786 2.1795 3.793 5.33 4.818 5.3355 5.2095 5.117 1.573 4.701 4.7605 1.9475 4.662 5.3135 3.281 501.3163415_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 0.064 1.405 1.6005 1.5095 1.645 0.0995 2.466 0.589 0.318 501.3177430_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 0.2455 0.094 0.899 0.244 0.5815 2.05 0.559 0.3805 0.656 0.059 0.408 0.9875 0.282 1.206 501.3207714_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 2.177 1.224 2.844 1.9425 1.576 3.458 3.524 1.8775 2.258 3.245 2.8475 2.9005 3.207 1.9855 3.935 2.3755 2.8875 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 7.619 3.8445 3.229 3.677 7.1275 8.131 6.983 6.8075 4.9715 4.347 9.015 4.326 6.3055 5.662 4.049 5.7325 6.24 503.2317366_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 2.03 3.745 4.7515 6.0955 6.7435 6.02 4.1135 2.987 2.668 5.0925 2.939 4.64 503.2345143_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 3.794 6.4085 6.668 6.194 7.836 9.1985 8.9495 8.6315 7.2325 3.506 3.4805 7.018 3.9125 7.319 6.77 7.0995 6.4765 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 2.1765 3.069 5.898 6.8895 6.092 5.807 5.471 2.9895 3.113 3.029 3.211 4.6255 3.691 5.0595 5.298 503.2350179_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 8.825 7.6525 8.425 5.7775 7.1145 10.268 10.622 9.33 8.401 7.554 7.2005 9.403 7.2385 8.0835 9.4025 10.0855 9.3835 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 4.9795 5.303 4.415 4.576 5.312 6.5035 6.136 6.4585 5.853 6.1765 6.3605 6.018 6.4985 6.4095 5.817 6.317 6.628 503.2633135_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 6.674 3.568 5.4205 6.525 6.0215 6.474 6.54 6.8475 5.2185 6.4655 6.626 6.793 6.2315 7.3675 4.9285 6.9405 7.3465 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 8.8075 8.891 8.3395 7.878 8.126 8.2865 9.3595 8.7325 8.494 7.917 9.5635 7.867 7.886 8.2635 9.1595 8.659 8.892 503.2721042_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 4.804 4.051 4.956 5.068 4.087 5.838 4.628 5.8075 5.177 4.847 4.6985 5.064 4.6425 5.132 4.5335 4.8775 5.3005 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 5.8845 6.1265 7.5215 9.0445 8.216 9.155 9.1875 9.046 7.1345 9.129 7.972 7.632 9.0155 8.636 7.2715 8.7295 9.494 504.2746076_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 4.925 5.509 3.788 2.038 3.388 3.327 3.747 7.209 4.923 2.986 505.2180982_MZ C10H16N5O13P3_circa Un 1.0 None None None None Provisional assignment. Adenosine triphosphate or dGTP 5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester None None None 6.146 7.984 3.3175 3.612 4.369 2.515 7.287 3.5275 4.384 1.67 4.216 505.2336383_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 7.0615 5.612 5.688 5.337 5.5035 7.3995 6.268 6.9845 6.0015 5.7425 6.2195 5.181 6.288 6.481 6.7575 6.769 6.849 505.2584545_MZ C10H16N5O13P3_circa Un 1.0 None None None None Provisional assignment. Adenosine triphosphate or dGTP 5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester None None None 6.6155 5.8565 6.4 6.404 6.858 8.2665 7.438 8.28 7.536 7.593 5.556 6.1745 7.036 8.149 6.922 7.473 8.1825 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 10.3435 9.8355 9.953 9.5665 10.5865 11.4915 11.0675 11.5855 10.1845 10.8245 10.761 10.0895 10.909 10.8185 10.1545 10.9125 11.27 505.2991178_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 7.3305 6.8915 7.5585 7.9465 8.2835 9.347 9.078 9.4245 7.6795 9.4405 8.5455 8.2655 9.1665 9.7775 7.5635 9.209 9.8965 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 9.126 9.4 9.232 7.485 9.7235 10.691 10.332 11.2335 10.0735 10.163 9.256 8.636 9.476 9.209 9.328 10.401 11.0085 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 4.37 3.504 3.935 4.394 2.412 2.2845 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 2.683 5.97 6.007 5.908 5.0955 5.22 4.9985 2.8185 4.8285 3.62 7.5585 5.691 506.2340829_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 7.758 7.7065 7.761 6.3685 7.843 9.636 7.6285 9.101 8.6595 7.6185 8.5765 7.1345 8.247 8.052 7.6525 8.7885 8.9705 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 3.951 5.9735 4.6985 6.4875 5.234 5.164 2.84 3.5695 1.97 5.4915 3.029 1.996 7.274 6.1455 2.73 507.2215398_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 5.8335 4.19 4.8835 4.9845 4.901 4.3525 5.09 5.2355 4.7095 3.502 5.591 4.5045 4.383 5.426 6.18 5.386 5.874 507.2516239_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 7.5415 6.3225 6.6875 5.737 7.763 8.8675 8.4945 8.691 6.9435 7.9225 7.84 5.7055 8.0375 7.8175 6.67 8.2085 8.9705 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 6.6645 7.1715 6.354 6.016 6.2395 5.564 6.868 6.217 6.131 5.9155 7.5545 4.955 5.5865 6.096 7.1955 6.4895 6.605 507.2733621_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 8.3885 10.1395 10.476 8.158 10.806 10.738 10.4105 10.9965 10.7175 10.261 7.761 9.006 10.322 10.2985 8.43 10.0035 11.2935 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 4.808 6.029 7.64 4.947 7.9995 8.1475 7.9685 8.3235 7.1945 7.9105 4.8065 5.7735 7.4995 6.8855 6.823 7.976 9.157 507.3239697_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 6.4445 7.461 7.506 5.233 7.2175 6.8035 6.7255 7.509 5.416 6.2845 5.3085 4.4475 5.9175 6.4485 6.358 7.982 7.1095 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 4.408 6.678 5.351 3.055 6.621 5.7995 6.1125 6.5825 4.108 5.933 6.2685 2.433 6.7995 5.7695 3.91 5.1295 7.185 508.3561345_MZ C31H58O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C31H58O5 1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride None None None 6.9065 6.7685 4.9245 5.6025 5.8505 7.386 7.155 4.834 5.561 5.677 10.086 5.687 5.804 5.5025 7.703 4.978 7.08 509.1602798_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 2.716 1.827 3.724 1.845 3.806 7.4015 2.222 509.2487924_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 9.3375 8.758 8.7805 8.9785 9.0755 10.617 9.1885 10.052 10.163 9.2805 9.9275 8.9805 9.9185 10.3795 8.628 9.617 10.3165 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 5.4625 8.909 7.2695 6.5245 7.8815 8.3335 8.357 8.5885 9.1345 8.344 5.447 5.8765 7.2155 5.9995 5.621 6.697 9.084 509.2734830_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 9.4715 9.229 9.529 8.774 9.866 11.107 10.2835 10.992 10.2645 10.254 10.2515 9.5565 10.068 10.4265 10.0725 10.6905 10.8155 509.3096938_MZ C31H58O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C31H58O5 1-Myristoyl-2-myristoleoyl-sn-glycerol; DAG(14:0/14:1); DAG(14:0/14:1n5); DAG(14:0/14:1w5); DAG(28:1); DG(14:0/14:1); DG(14:0/14:1n5); DG(14:0/14:1w5); DG(28:1); Diacylglycerol; Diacylglycerol(14:0/14:1); Diacylglycerol(14:0/14:1n5); Diacylglycerol(14:0/14:1w5); Diacylglycerol(28:1); Diglyceride None None None 3.293 2.184 1.587 3.082 6.7375 6.3605 6.657 2.154 5.782 3.867 1.269 1.659 2.631 3.677 6.0365 5.261 509.3104041_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 4.474 5.1785 5.5895 3.979 4.2855 2.766 510.2145532_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 5.398 5.212 6.08 4.3145 5.8115 4.469 6.717 3.939 4.194 3.0765 5.713 2.623 6.1575 511.1394204_MZ C31H60O5_circa Un 1.0 None None None None Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride None None None 4.6475 7.3485 6.458 6.428 7.8925 5.895 4.197 6.752 5.3045 5.337 8.8905 4.8925 7.5635 1.295 8.312 6.264 5.2695 511.1395721_MZ C31H60O5_circa Un 1.0 None None None None Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride None None None 5.4655 7.86 6.8875 6.8535 8.411 6.3125 5.6855 7.444 6.0075 6.144 9.437 5.4615 8.052 3.923 8.706 6.909 6.581 511.1668209_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 3.534 3.171 3.1085 3.524 1.669 3.48 511.1854868_MZ C31H60O5_circa Un 1.0 None None None None Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride None None None 3.611 4.9435 4.7175 2.562 4.281 3.365 5.167 4.408 4.3315 4.708 3.1285 4.0205 4.035 4.8925 4.119 5.055 511.2403861_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 6.68 3.07 3.884 1.792 5.532 4.205 511.2489278_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 5.402 8.876 6.35 4.0595 4.4745 5.3185 3.722 4.1885 8.2105 6.1365 4.322 4.994 1.787 6.883 511.2492944_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 4.6305 4.8385 4.5105 4.072 4.06 4.834 4.974 3.743 3.378 1.774 3.8285 4.125 3.637 4.0445 4.4025 2.742 511.2502014_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 4.6235 5.7375 5.903 4.9595 5.424 6.086 5.18 6.6405 5.8095 4.7245 3.49 5.442 4.492 5.0125 6.137 5.0285 4.1055 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 6.745 8.7035 9.0185 7.6605 9.093 9.143 8.8295 9.4175 9.0525 8.334 4.356 8.594 7.3405 6.902 7.6325 8.9305 6.8435 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 5.623 9.6155 8.989 8.778 9.4145 9.747 8.3645 9.8945 9.3665 8.121 6.3745 9.0245 8.3705 7.896 7.7385 9.546 6.5065 511.2740679_MZ C31H60O5_circa Un 1.0 None None None None Provisional assignment. DG(14:0/14:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(14:0/14:0/0:0), in particular, consists of two chains of myristic acid at the C-1 and C-2 positions. The myristic acid moieties are derived from nutmeg and butter. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dimyristoyl-rac-glycerol; DAG(14:0/14:0); DAG(28:0); DG(14:0/14:0); DG(28:0); Diacylglycerol; Diacylglycerol(14:0/14:0); Diacylglycerol(28:0); Diglyceride None None None 3.1685 6.918 8.275 6.44 7.878 8.249 4.851 7.7225 7.5135 5.41 4.018 7.012 5.6375 6.717 6.707 8.4745 3.415 511.2921783_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 7.392 1.322 3.108 8.76 511.2994672_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 6.3745 6.3585 5.179 8.1225 7.0725 8.0085 7.7175 8.3885 7.252 7.402 6.375 7.7815 8.354 7.605 5.538 6.7375 8.5595 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 9.107 8.786 6.939 5.663 7.903 9.4265 9.98 10.646 8.482 7.6995 9.4815 7.98 6.1 7.2725 8.75 9.14 9.106 512.2080479_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 4.619 4.124 4.42 5.047 4.3935 4.154 1.534 3.017 4.8755 3.65 2.874 512.2702378_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 3.5875 2.839 6.437 7.739 3.755 4.7145 6.3835 5.9245 5.4675 4.54 5.4055 8.127 3.1665 4.2505 7.046 4.9255 4.693 513.1554373_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 5.882 6.257 4.6645 4.729 7.342 3.531 3.5685 5.2615 4.742 8.377 2.074 6.832 7.219 5.774 5.397 513.1557885_MZ C26H43NO7S_circa Un 1.0 None None None None Provisional assignment. Sulfolithocholylglycine is an acyl glycine and a bile acid-glycine conjugate. It is a secondary bile acid produced by the action of enzymes existing in the microbial flora of the colonic environment. In hepatocytes, both primary and secondary bile acids undergo amino acid conjugation at the C-24 carboxylic acid on the side chain, and almost all bile acids in the bile duct therefore exist in a glycine conjugated form (PMID:16949895). Sulfolithocholylglycine is a sulfated bile acids which has a greater renal clearance rate than lithocholylglycine. GLCA-Sul; Glycine amidated; Glycolithocholate 3-sulfate; Glycolithocholate 3-sulphate; Glycolithocholate sulfate; Glycolithocholate sulphate; Glycolithocholic acid 3-sulfate; Glycolithocholic acid 3-sulphate; Glycolithocholic acid sulfate; Glycolithocholic acid sulphate; LCA-Sul; Sulfoglycolithocholate; Sulfoglycolithocholic acid None None None 4.761 5.1265 3.6305 2.939 6.3615 2.4285 3.983 4.444 7.353 5.8425 2.637 6.2035 4.622 6.487 513.2166143_MZ C26H43NO7S_circa Un 1.0 None None None None Provisional assignment. Sulfolithocholylglycine is an acyl glycine and a bile acid-glycine conjugate. It is a secondary bile acid produced by the action of enzymes existing in the microbial flora of the colonic environment. In hepatocytes, both primary and secondary bile acids undergo amino acid conjugation at the C-24 carboxylic acid on the side chain, and almost all bile acids in the bile duct therefore exist in a glycine conjugated form (PMID:16949895). Sulfolithocholylglycine is a sulfated bile acids which has a greater renal clearance rate than lithocholylglycine. GLCA-Sul; Glycine amidated; Glycolithocholate 3-sulfate; Glycolithocholate 3-sulphate; Glycolithocholate sulfate; Glycolithocholate sulphate; Glycolithocholic acid 3-sulfate; Glycolithocholic acid 3-sulphate; Glycolithocholic acid sulfate; Glycolithocholic acid sulphate; LCA-Sul; Sulfoglycolithocholate; Sulfoglycolithocholic acid None None None 2.631 3.376 2.627 3.803 513.2859355_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 5.4615 6.329 9.285 7.078 8.518 8.373 8.1545 7.5435 7.1295 6.585 5.323 7.733 5.2565 7.5455 5.5825 7.3725 8.0965 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 7.315 6.619 0.303 3.6725 3.8 2.9785 3.268 6.0315 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 2.43 6.0225 6.3255 6.334 3.7105 7.18 6.959 3.7505 3.6995 5.369 6.688 4.7775 5.991 6.1345 5.844 513.3404159_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 3.169 4.6185 5.216 5.0025 3.3705 6.612 5.588 3.2015 4.736 5.53 3.809 4.6895 6.654 5.0955 5.403 513.3406132_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 5.114 6.908 7.645 1.96 7.395 6.452 7.898 8.1815 5.129 5.0785 6.0645 2.632 6.506 5.8855 6.7635 7.5325 7.5455 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 3.223 5.389 6.954 6.5795 4.5695 6.266 6.6855 3.5135 3.803 3.771 6.1815 6.3805 6.714 5.602 6.8085 513.3431993_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 3.985 3.851 4.1985 0.0 0.29 5.443 5.818 3.438 2.839 4.395 513.3437686_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 2.559 3.9915 4.451 1.668 0.974 5.066 5.956 2.76 2.61 4.512 513.7053950_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 7.2465 6.3545 4.694 3.5805 7.193 6.19 513.8035143_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 5.035 6.6405 3.867 2.963 514.2842007_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 7.362 4.123 7.204 9.317 4.2525 6.026 6.5255 7.0775 7.318 6.418 5.6955 9.078 5.9705 7.515 6.492 6.598 5.046 514.2845886_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 8.1175 7.025 9.7965 8.53 9.4125 8.447 9.161 8.5295 8.7045 7.421 8.183 9.707 6.713 9.2235 7.97 8.666 10.209 514.2876595_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 5.7 7.738 2.572 1.8675 6.939 6.671 8.948 2.301 515.1228669_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 4.074 3.861 5.787 5.283 1.8785 2.714 3.0855 3.86 6.445 4.161 515.2788952_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 11.5145 11.21 11.5715 11.5605 12.045 12.8655 12.566 13.034 11.406 12.447 12.568 11.749 12.3745 12.119 11.9415 12.2985 12.81 515.3009294_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 5.464 4.237 8.107 4.0695 6.178 6.9065 6.615 5.8205 7.355 6.86 4.3095 4.2685 6.0615 7.6585 5.076 8.3285 8.0115 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 2.68 3.2285 3.24 2.773 4.921 2.113 3.527 4.031 4.807 3.387 3.8995 2.384 3.781 2.847 4.258 5.01 517.1557297_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 4.331 5.804 3.4785 3.369 517.2554204_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 8.077 8.435 8.209 7.8915 8.103 6.7755 8.9205 7.939 7.8405 8.7405 7.7955 7.518 8.725 7.3265 7.9735 8.93 7.974 517.2810367_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 5.008 6.404 5.531 4.039 6.4255 5.26 6.9245 5.99 5.8055 5.3145 7.5435 4.4285 6.3115 6.207 7.487 7.246 6.231 517.2980193_MZ C26H45NO7S_circa Un 1.0 None None None None Provisional assignment. Taurocholic acid or Tauroursocholic acid or Taurallocholic acid or Tauro-b-muricholic acid or Taurohyocholate 3a; 7a; 12a-Trihydroxy-5b-cholanic acid-24-taurine; Cholaic acid; Cholic acid taurine conjugate; Cholyltaurine; N-Choloyl-Taurine; N-Choloyltaurine; Taurocholate None None None 3.6925 4.0555 2.523 2.928 3.662 6.4755 2.8305 5.3725 1.4385 5.547 2.476 3.6455 3.844 2.4415 3.8645 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 1.2495 1.875 2.278 3.493 1.81 2.3465 4.244 3.2515 2.084 3.636 2.5405 5.1225 2.2265 3.5055 4.1025 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 3.998 5.936 2.039 4.165 3.3935 3.382 5.237 3.975 5.358 3.555 518.2555198_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 7.388 7.6705 9.3725 8.1735 8.8345 10.21 10.393 10.0215 6.209 9.4455 8.5555 8.4945 9.3585 9.0615 8.037 9.051 10.293 518.2796637_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 9.1735 8.745 9.1125 10.0365 9.5905 11.107 10.2835 10.852 10.0805 10.286 9.3 9.445 9.9675 10.1545 8.7615 9.77 10.716 519.1814819_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 5.1185 6.901 8.658 9.422 3.1105 2.816 5.527 6.685 9.922 9.04 3.157 7.0145 4.338 7.686 5.9065 7.6115 4.841 519.1952696_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 2.955 6.442 3.156 3.027 2.394 6.857 519.2337767_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 5.4435 6.792 5.585 5.2255 6.241 4.6635 5.3695 5.057 5.279 4.513 7.162 5.6365 5.0595 5.048 6.5 6.074 5.0925 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 8.055 7.9315 7.5755 7.13 7.732 9.2475 8.697 9.484 7.545 8.7915 8.8905 7.6795 8.1535 8.4465 7.5395 8.858 9.1635 520.2315306_MZ C10H12MoN5O8PS2_circa Un 1.0 None None None None Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia. MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor None None None 6.5065 5.093 7.153 6.61 7.1625 9.3105 8.4185 9.137 6.852 8.4555 7.421 8.4015 7.091 9.5865 4.713 6.1945 8.7705 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 3.8555 4.305 5.156 4.143 4.335 2.032 520.2771562_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 6.656 7.405 3.303 7.027 4.152 1.88 9.088 7.408 5.804 520.3636098_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 2.443 2.9625 2.086 0.169 1.6335 4.7005 1.606 2.6115 7.9165 2.045 6.954 521.1610941_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 3.21 7.266 2.182 7.73 6.643 5.738 4.588 521.2429823_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 3.491 2.43 4.547 3.887 3.176 3.43 3.874 2.4905 3.73 4.269 2.5725 3.124 4.813 3.363 4.569 521.2507004_MZ C10H12MoN5O8PS2_circa Un 1.0 None None None None Provisional assignment. Molybdenum cofactor is a cofactor required for the activity of enzymes such as sulfite oxidase, xanthine oxidoreductase, and aldehyde oxidase. It is a coordination complex formed between molybdopterin (which, despite the name, does not contain molybdenum) and an oxide of molybdenum. Molybdopterins, in turn, are synthesized from guanosine triphosphate. Molybdenum cofactor functions directly in ethylbenzene dehydrogenase, glyceraldehyde-3-phosphate ferredoxin oxidoreductase, and respiratory arsenate reductase. In animals and plants these enzymes use molybdenum bound at the active site in a tricyclic molybdenum cofactor. All molybdenum-using enzymes so far identified in nature use this cofactor The simplest structure of molybdopterin contains a pyranopterin coordinated to molybdenum. The pyranopterin structure is a fused ring system containing a pyran fused to pterin. In addition, the pyran ring is substituted with two thiols and an alkyl phosphate. In molybdopterin, the thiols coordinate to molybdenum. In some cases, the alkyl phosphate group is replaced by an alkyl diphosphate nucleotide. -- Wikipedia. MoCo; Molybdenum cofactor; Molybdenum enzyme molybdenum cofactor; Molybdoenzyme molybdenum-containing cofactor; Nitrate reductase molybdenum cofactor; Pterin molybdenum cofactor None None None 3.5045 3.532 3.9385 5.4915 1.143 3.887 3.459 4.7315 4.6175 5.1615 1.814 4.79 1.755 2.7785 4.119 521.2522819_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 4.084 2.167 2.123 4.83 1.954 4.516 5.688 2.894 521.2941871_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 4.919 10.727 7.464 3.5425 4.9025 6.489 4.939 3.033 8.2465 7.25 4.77 4.921 522.1995387_MZ C25H46NO7P Un 1.0 None None None None Putative assignment. LysoPhosphatidylethanolamine with formula C25H46NO7P 0 None None None 4.968 4.853 2.822 3.9595 5.683 1.851 3.375 5.886 3.341 1.585 522.2202871_MZ C25H46NO7P Un 1.0 None None None None Putative assignment. LysoPhosphatidylethanolamine with formula C25H46NO7P 0 None None None 6.4635 8.06 5.6035 6.62 8.1495 8.3135 8.5645 8.6675 2.914 8.541 9.154 7.7485 8.3055 9.3705 7.2895 7.2735 9.1875 522.2623994_MZ C25H46NO7P Un 1.0 None None None None Putative assignment. LysoPhosphatidylethanolamine with formula C25H46NO7P 0 None None None 7.6955 7.0915 8.9665 9.182 9.304 10.072 9.941 9.942 8.1255 9.451 8.6285 8.5445 9.8335 9.267 8.0305 9.2905 10.2205 522.3711770_MZ C25H46NO7P Un 1.0 None None None None LysoPhosphatidylethanolamine with formula C25H46NO7P 0 None None None 2.503 4.448 2.836 4.782 2.473 2.4005 6.696 3.824 4.197 4.373 523.1328003_MZ C32H60O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H60O5 1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride None None None 4.917 7.87 6.268 5.1715 6.577 3.828 3.9305 4.8605 4.654 4.133 3.294 3.479 0.045 7.2365 7.267 3.1615 523.1763626_MZ C32H60O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H60O5 1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride None None None 4.4705 6.46 6.701 4.337 6.511 7.888 4.297 3.5535 7.6285 3.24 7.4125 6.6485 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 4.206 1.946 5.031 5.009 4.453 4.643 3.8725 4.083 2.558 3.282 523.2021934_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 4.283 3.851 0.012 6.203 4.8805 4.889 1.506 5.118 3.019 3.6725 4.521 523.2287570_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 4.3075 3.273 3.9985 0.983 4.2725 4.635 4.996 5.133 0.883 4.0975 4.587 2.0895 4.843 4.2695 4.094 523.2499519_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 5.3105 5.231 4.728 4.449 5.04 3.1 4.8015 4.56 4.7445 5.0195 5.7235 4.6835 4.3525 4.4835 6.0715 5.323 5.118 523.2725069_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 1.332 1.683 1.973 2.621 5.0735 5.1815 4.582 4.099 2.298 0.003 2.76 2.8075 4.7725 3.43 3.3285 5.041 523.2823826_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 4.2495 3.388 4.355 1.665 1.1915 4.6445 4.8275 5.001 4.978 3.124 4.2095 4.642 1.861 3.133 4.837 4.292 5.0225 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 0.616 0.407 2.417 2.477 2.2295 1.688 524.2323064_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 5.963 6.8935 8.649 7.144 6.052 8.1975 7.598 7.8145 8.5675 8.334 5.254 8.6935 8.1685 6.764 7.0945 8.4355 6.125 524.2996163_MZ C32H60O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H60O5 1-Myristoleoyl-2-pentadecanoyl-sn-glycerol; DAG(14:1/15:0); DAG(14:1n5/15:0); DAG(14:1w5/15:0); DAG(29:1); DG(14:1/15:0); DG(14:1n5/15:0); DG(14:1w5/15:0); DG(29:1); Diacylglycerol; Diacylglycerol(14:1/15:0); Diacylglycerol(14:1n5/15:0); Diacylglycerol(14:1w5/15:0); Diacylglycerol(29:1); Diglyceride None None None 2.372 3.1355 4.684 1.766 4.527 5.8 1.596 3.879 0.99 7.139 2.06 1.805 5.744 3.868 4.152 525.1408399_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 5.425 4.537 2.544 3.413 0.8855 5.498 525.1473295_MZ C10H15N5O13P2S_circa Un 1.0 None None None None Provisional assignment. 3'-Phosphoadenosine-5'-phosphosulfate. Key intermediate in the formation by living cells of sulfate esters of phenols, alcohols, steroids, sulfated polysaccharides, and simple esters, such as choline sulfate. It is formed from sulfate ion and ATP in a two-step process. This compound also is an important step in the process of sulfur fixation in plants and microorganisms. 3'-Phospho-5'-adenylyl sulfate; 3'-Phospho-5'-adenylyl sulphate; 3'-Phosphoadenosine 5'-phosphosulfate; 3'-Phosphoadenosine 5'-phosphosulphate; 3'-Phosphoadenosine-5'-phosphosulfate; 3'-Phosphoadenosine-5'-phosphosulphate; 3'-Phosphoadenylyl sulfate; 3'-Phosphoadenylyl sulphate; 3'-Phosphoadenylyl-sulfate; 3'-Phosphoadenylyl-sulphate; 5-Phosphoadenosine 3-phosphosulfate; 5-Phosphoadenosine 3-phosphosulphate; PAPS; Phosphoadenosine Phosphosulfate; Phosphoadenosine Phosphosulphate None None None 0.36 5.8675 3.781 4.1685 4.7155 4.646 4.609 3.95 5.358 4.602 525.2503402_MZ C10H15N5O13P2S_circa Un 1.0 None None None None Provisional assignment. 3'-Phosphoadenosine-5'-phosphosulfate. Key intermediate in the formation by living cells of sulfate esters of phenols, alcohols, steroids, sulfated polysaccharides, and simple esters, such as choline sulfate. It is formed from sulfate ion and ATP in a two-step process. This compound also is an important step in the process of sulfur fixation in plants and microorganisms. 3'-Phospho-5'-adenylyl sulfate; 3'-Phospho-5'-adenylyl sulphate; 3'-Phosphoadenosine 5'-phosphosulfate; 3'-Phosphoadenosine 5'-phosphosulphate; 3'-Phosphoadenosine-5'-phosphosulfate; 3'-Phosphoadenosine-5'-phosphosulphate; 3'-Phosphoadenylyl sulfate; 3'-Phosphoadenylyl sulphate; 3'-Phosphoadenylyl-sulfate; 3'-Phosphoadenylyl-sulphate; 5-Phosphoadenosine 3-phosphosulfate; 5-Phosphoadenosine 3-phosphosulphate; PAPS; Phosphoadenosine Phosphosulfate; Phosphoadenosine Phosphosulphate None None None 5.3375 5.2205 5.8505 4.912 5.3945 6.1845 4.608 5.8095 5.478 6.1655 6.2495 4.0615 5.2525 5.234 6.0585 6.5775 6.079 525.2533354_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 4.404 3.472 3.549 3.298 7.0595 3.765 4.943 3.331 4.401 7.209 4.8275 3.889 4.858 3.3715 7.23 4.1635 525.2697265_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 8.4605 2.579 2.726 1.96 525.2860719_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 7.9985 8.6685 8.1745 8.768 9.754 8.0015 7.7455 8.0175 8.7745 9.697 7.6585 9.2455 9.2745 8.108 9.3755 7.448 8.8105 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 8.723 8.323 9.5725 9.677 4.972 7.5985 7.3845 9.967 7.556 6.051 8.227 7.1935 9.649 4.077 9.2055 9.32 527.2678631_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 10.4605 12.233 11.272 10.6455 11.4545 13.269 11.7805 13.033 11.1415 11.4375 10.943 11.302 11.806 10.2235 11.914 13.1765 11.0485 527.2746810_MZ C27H46NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPhosphatidylethanolamine with formula C27H46NO7P (7Z; 10Z; 13Z; 16Z; 19Z-docosapentaenoyl)-lysophosphatidylethanolamine; 1-Hydroxy-2-docosapentaenoyl-sn-glycero-3-phosphoethanolamine; LPE(0:0/22:5); LPE(0:0/22:5n3); LPE(0:0/22:5w3); LPE(22:5); Lyso-PE(0:0/22:5); Lyso-PE(0:0/22:5n3); Lyso-PE(0:0/22:5w3); Lyso-PE(22:5); LysoPE(0:0/22:5); LysoPE(0:0/22:5n3); LysoPE(0:0/22:5w3); LysoPE(22:5); Lysophosphatidylethanolamine(0:0/22:5); Lysophosphatidylethanolamine(0:0/22:5n3); Lysophosphatidylethanolamine(0:0/22:5w3); Lysophosphatidylethanolamine(22:5) None None None 10.6535 10.4485 10.4915 10.8985 11.075 12.37 11.6785 12.421 11.008 11.464 11.113 10.848 11.3385 11.7665 10.674 11.372 11.9185 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 10.051 10.0195 9.571 10.1675 10.177 11.1715 10.4025 11.4225 10.4315 10.1545 9.8325 10.3655 10.2745 10.3785 9.2775 10.204 10.4725 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 3.4215 6.936 8.3065 6.709 8.3055 7.743 8.5935 8.5635 8.718 5.1485 2.6335 6.4355 6.482 7.752 6.0145 8.1575 7.5455 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 6.498 7.2375 9.2155 7.399 8.3575 9.097 9.3175 9.621 8.8915 8.2905 5.5595 7.863 8.177 8.138 7.8565 9.537 8.938 529.2832638_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 9.567 11.348 8.653 9.9065 9.845 9.1445 10.709 10.1885 9.1515 10.457 10.7955 9.8595 10.8445 9.4355 11.2195 11.108 9.7735 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 10.769 11.797 11.049 10.6765 11.14 10.788 11.6645 11.303 11.3125 11.274 11.931 11.0455 10.833 10.93 11.373 11.799 11.3625 529.3283443_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 4.514 6.702 5.68 4.247 5.105 5.2415 3.216 3.296 2.9715 4.4845 6.154 5.3695 5.261 529.3374495_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 4.635 3.7465 3.171 3.489 6.362 6.0225 2.085 5.01 3.764 5.721 5.948 5.6445 5.548 530.2108244_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 9.229 7.345 5.617 2.488 4.908 5.221 3.8565 5.8975 4.033 530.2789918_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 6.1965 7.1415 6.21 5.7395 6.89 6.621 5.8365 8.813 7.381 6.906 7.961 8.065 7.2925 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 5.4105 1.572 3.468 6.96 8.443 4.9145 3.114 6.3625 2.03 2.291 3.419 530.2791214_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 2.688 6.1205 6.67 5.0275 4.7165 5.181 6.221 8.3025 6.225 5.596 3.464 5.499 6.609 6.9585 3.477 531.2207114_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 3.736 3.269 2.541 3.756 5.2865 3.3855 4.906 2.9815 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 9.37 9.061 7.941 8.144 9.005 10.243 9.531 10.7105 9.6035 9.217 9.5025 9.315 9.414 9.1825 8.6285 9.6415 9.7305 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 10.045 11.8195 9.4515 10.0225 10.58 10.619 10.81 10.3925 10.5815 10.756 12.44 10.2605 11.2305 11.122 11.562 11.6025 10.3515 532.1772094_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 6.145 4.2435 6.026 5.0385 3.559 5.3385 6.884 4.6055 5.6285 5.0135 7.4755 4.963 3.826 6.3115 4.671 5.558 5.372 532.2608634_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 4.423 3.5945 5.84 6.609 7.6 5.8895 7.129 6.0325 4.769 5.8185 5.723 4.4005 6.0135 4.5625 4.892 2.593 6.5625 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 5.947 4.829 7.372 7.1945 7.756 8.787 9.195 8.6485 6.1225 7.4955 6.358 7.069 8.0515 7.494 6.11 6.1215 8.8925 532.2673558_MZ C26H43NO8S_circa Un 1.0 None None None None Provisional assignment. N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine or N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine or Glycochenodeoxycholate-3-sulfate Glycochenodeoxycholic acid 3-sulfate; Glycochenodeoxycholic acid 3-sulphate; Glycochenodeoxycholic acid 3a-sulfate; Glycochenodeoxycholic acid 3a-sulphate None None None 3.8325 4.0265 4.129 3.776 4.329 2.605 6.3845 4.687 4.111 5.2 3.8615 6.0675 2.243 4.497 5.9175 4.898 532.2958809_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 3.451 5.182 5.3585 5.7595 4.0875 6.1875 5.846 6.464 5.9515 6.496 5.2375 5.786 4.7315 5.634 5.897 5.849 533.1867841_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 6.5165 4.194 4.9355 2.364 1.804 4.301 5.4015 533.1986295_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 7.0065 4.079 8.644 3.716 6.704 5.493 6.872 3.934 7.755 7.152 6.765 533.2099294_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 6.5785 5.215 7.082 5.4895 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 5.877 5.742 5.803 3.7655 6.501 3.545 533.3073409_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 4.02 3.269 5.3685 4.074 2.8365 3.8455 5.9965 5.041 2.184 4.604 4.4055 4.213 3.3555 5.672 5.38 4.8935 4.5445 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 1.857 4.431 4.062 4.48 4.23 5.357 3.1445 3.939 2.159 3.237 4.453 4.993 3.774 3.16 3.553 3.747 533.4544935_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 6.837 6.686 5.2105 6.371 3.902 4.5095 4.889 5.497 6.4455 5.008 7.02 4.561 3.8595 4.874 6.408 4.432 5.142 534.2637543_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 2.632 5.524 4.677 6.208 5.871 5.428 6.0465 5.546 5.2135 3.9905 2.626 5.955 4.6235 3.145 3.091 5.6925 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 2.726 2.874 2.435 3.625 2.1975 3.2385 4.371 1.754 1.128 3.019 3.2075 535.1544163_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 2.942 5.32 6.204 6.558 3.389 3.5295 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 4.915 6.656 9.5735 10.04 6.43 8.583 10.361 8.696 2.458 535.2713158_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 3.775 3.491 6.09 11.126 9.761 6.271 6.943 9.533 6.33 6.373 9.244 9.72 4.366 1.788 3.774 8.3495 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 2.976 1.791 3.5365 2.0115 2.443 5.2985 1.8055 3.519 1.857 3.4335 2.87 0.3545 1.5755 2.045 4.429 535.2735021_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 1.083 1.5135 2.3275 0.9685 2.313 0.81 2.2445 0.896 1.9785 2.666 2.394 1.351 1.101 1.3685 1.9105 1.446 1.0565 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 7.1175 6.7435 4.5945 6.646 5.4145 5.4705 6.2545 7.109 5.6065 5.7175 8.8915 8.2405 7.0935 4.2905 5.1915 5.318 7.148 536.2078391_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 5.1945 4.846 5.1945 3.658 5.093 3.5595 5.6985 3.8745 4.134 4.5915 5.9415 3.75 3.986 5.0885 5.9545 4.637 5.0415 536.3234859_MZ C34H67NO3_circa Un 1.0 None None None None Provisional assignment. N-Palmitoylsphingosine or Ceramide (d18:1/16:0) D-Erythro-C16-Ceramide; D-Erythro-D4-Ceramide; N-Palmitoyl 4-sphingenine; N-Palmitoyl-D-sphingosine; N-Palmitoylsphingosine; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-(hydroxymethyl)-3-heptadecenyl]-Hexadecanamide None None None 2.604 3.657 2.839 5.0045 4.006 1.609 3.835 2.6445 3.736 5.2635 3.016 536.3872387_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 4.728 5.807 2.467 4.763 5.828 3.112 3.664 2.071 3.236 4.4835 3.798 3.328 4.917 5.095 537.1514366_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 3.077 2.451 2.684 4.818 2.526 6.634 537.1996358_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 10.017 8.649 7.408 2.662 8.735 7.798 4.239 5.438 4.467 6.1955 4.439 537.2413983_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 7.4505 7.2435 6.7815 5.8375 6.9605 5.7665 7.33 6.355 6.6125 5.9645 8.6655 5.998 6.0515 6.2115 8.208 6.423 6.8475 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 5.339 2.9005 4.455 5.115 3.472 4.38 4.12 4.8145 3.514 5.031 6.174 3.6605 4.3725 5.977 3.558 4.069 5.509 537.2873688_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 7.2695 6.9445 6.9785 7.344 8.237 7.7585 7.3655 8.299 7.265 6.6285 7.287 7.634 6.4825 7.255 7.4455 7.067 7.4955 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 9.9355 9.0695 10.279 10.1425 10.6755 11.167 10.9645 11.605 10.0455 10.982 10.6785 10.5035 10.953 10.8825 10.3195 10.7005 11.289 537.3840336_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 5.581 2.014 7.081 2.606 6.657 3.5535 1.096 0.334 6.7245 4.0245 7.657 4.2985 8.4795 4.519 5.736 537.3851655_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 8.16 7.031 7.672 5.893 8.07 5.8035 6.5465 5.5125 8.4185 6.01 7.2905 7.8035 9.7405 5.0985 8.6465 537.7005069_MZ C10H12MoN5O7PS3 Un 1.0 None None None None Putative assignment. Molybdenum cofactor reacts wtih L-cysteine to produce molybdenum cofactor (sulfide), L-alanine, and H2O. Molybdenum cofactor sulphurase catalyzes the reaction. Moco (sulfide) None None None 8.876 7.621 6.171 7.629 6.595 2.202 3.46 5.138 2.896 538.1934612_MZ C26H50NO7P Un 1.0 None None None None Putative assignment. LysoPC(18:2(9Z,12Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(18:2(9Z,12Z)), in particular, consists of one chain of linoleic acid at the C-1 position. The linoleic acid moiety is derived from seed oils. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Linoleoyl-glycero-3-phosphocholine; LPC(18:2); LPC(18:2/0:0); LPC(18:2n6/0:0); LPC(18:2w6/0:0); LyPC(18:2); LyPC(18:2/0:0); LyPC(18:2n6/0:0); LyPC(18:2w6/0:0); lysoPC a C18:2; LysoPC(18:2); LysoPC(18:2/0:0); LysoPC(18:2n6/0:0); LysoPC(18:2w6/0:0); Lysophosphatidylcholine(18:2); Lysophosphatidylcholine(18:2/0:0); Lysophosphatidylcholine(18:2n6/0:0); Lysophosphatidylcholine(18:2w6/0:0) None None None 4.577 3.891 4.1595 2.745 2.98 3.517 4.568 3.3045 4.309 3.4945 5.667 3.363 3.189 4.787 2.866 4.082 4.671 538.2215815_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 3.435 3.37 3.67 4.974 5.867 4.415 4.38 1.734 539.1132714_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 5.917 4.579 3.7135 2.927 4.706 3.4055 4.812 4.372 5.086 3.788 539.2036664_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 2.984 3.1265 2.842 4.032 539.2138810_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 12.176 9.977 6.772 6.9645 6.6325 6.185 6.562 4.479 7.8255 5.9305 5.77 539.2347073_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 4.045 5.28 5.3955 5.062 8.135 5.452 5.546 7.4295 5.006 2.445 4.688 3.9945 4.0355 2.9995 5.5565 4.268 539.2752965_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 4.2535 4.3675 5.738 8.014 6.997 7.9635 7.068 4.817 7.8075 5.2995 5.76 6.171 5.2455 4.712 5.9155 7.759 539.2816254_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 4.843 2.553 3.845 2.6545 2.355 4.338 1.719 3.55 5.5105 4.159 7.3385 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 2.4105 1.163 3.096 2.737 1.475 2.46 3.932 3.37 2.314 2.461 2.7025 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 5.5265 3.207 4.118 4.526 2.582 5.5325 7.4655 5.5395 2.025 3.7425 5.6235 4.881 9.0705 6.441 6.2365 7.0845 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 6.5445 6.548 2.894 4.1335 6.302 7.7555 8.068 9.2865 5.725 6.575 6.956 5.4725 5.999 8.4475 5.533 8.192 8.369 539.7145657_MZ C40H60_circa Un 1.0 None None None None Provisional assignment. (9-cis,9'-cis)-7,7',8,8'-tetrahydro-Carotene is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). #N/A None None None 10.754 8.7 8.303 7.399 7.868 4.234 9.38 540.3303223_MZ C26H52NO7P Un 1.0 None None None None LysoPhosphatidylcholine with formula C26H52NO7P 1-Vaccenoyl-glycero-3-phosphocholine; LPC(18:1); LPC(18:1/0:0); LPC(18:1n7/0:0); LPC(18:1w7/0:0); LyPC(18:1); LyPC(18:1/0:0); LyPC(18:1n7/0:0); LyPC(18:1w7/0:0); lysoPC a C18:1; LysoPC(18:1); LysoPC(18:1/0:0); LysoPC(18:1n7/0:0); LysoPC(18:1w7/0:0); Lysophosphatidylcholine(18:1); Lysophosphatidylcholine(18:1/0:0); Lysophosphatidylcholine(18:1n7/0:0); Lysophosphatidylcholine(18:1w7/0:0) None None None 3.505 4.338 3.604 2.8045 5.581 1.512 4.356 8.752 6.872 0.533 1.782 6.439 1.979 3.348 541.1417501_MZ C27H42O11 Un 1.0 None None None None Putative assignment. Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide None None None 6.157 4.9765 5.908 7.529 4.9485 3.861 3.9855 3.675 4.294 2.2185 5.509 0.159 3.21 5.89 4.8505 0.46 541.1937445_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 3.123 2.467 3.8835 4.2435 1.804 4.538 541.2516529_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 5.0205 5.664 9.418 7.068 5.371 7.328 7.0415 4.734 7.3915 6.035 8.235 8.64 6.013 6.6055 4.5715 7.1645 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 2.911 2.289 2.435 4.006 2.358 5.353 5.5625 3.708 1.933 1.75 1.865 4.181 4.869 541.2536882_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 2.9835 3.018 2.24 4.165 5.426 7.3775 6.9585 3.394 3.168 3.72 2.435 1.075 3.4815 6.0785 5.722 541.2568683_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 4.073 3.062 4.436 2.06 3.9945 3.1975 4.2855 3.1155 3.624 2.7255 5.519 3.0595 3.5635 3.7 5.317 4.3205 3.364 541.2688619_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 6.603 5.884 5.7845 7.037 6.8745 8.923 8.4605 8.6295 7.8685 7.6645 7.2585 5.7945 8.245 7.387 6.487 7.1545 8.827 541.2700201_MZ C27H42O11 Un 1.0 None None None None Cortolone-3-glucuronide is a natural human metabolite of cortolone generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. 20alpha-Cortolone-3-glucuronide; 20beta-Cortolone-3-glucuronide None None None 8.2615 6.8425 8.1885 8.152 8.8465 10.143 10.0515 9.845 7.7735 9.475 8.6045 8.0845 9.3855 9.498 7.677 8.8765 9.96 541.2783500_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 3.6375 2.6785 2.294 4.112 3.452 4.942 5.802 1.951 0.552 1.731 3.6205 4.983 541.3054193_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 2.573 3.2505 3.226 3.519 2.9605 2.999 0.923 3.759 4.0275 2.587 1.64 3.606 3.998 3.621 541.3350646_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 6.039 6.985 0.2 6.1785 3.912 5.902 542.2573572_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 2.595 3.6865 4.892 5.701 0.189 5.3465 5.6475 2.828 1.586 5.27 4.3115 0.838 4.3115 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 6.751 5.193 4.823 6.209 5.4405 6.606 4.054 3.158 2.905 5.319 5.135 3.33 3.2985 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 9.529 10.3045 9.469 9.987 10.948 11.5425 11.0935 11.512 9.6875 10.7845 11.661 10.0315 11.329 11.0015 10.6135 10.8275 11.499 542.2996889_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 3.7055 7.219 7.353 4.284 6.0065 6.352 3.659 4.591 3.275 3.2785 5.329 3.338 3.314 5.563 543.1990148_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 3.749 2.459 3.881 1.2 4.05 1.3835 1.909 3.798 4.0715 3.3105 5.1555 0.009 3.672 2.807 4.487 3.3095 5.082 543.2607259_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 4.208 6.5925 2.426 3.303 2.969 4.6815 1.144 3.617 4.517 2.384 543.2645417_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 4.229 3.08 5.1275 3.7 5.5375 7.3275 7.966 7.616 6.1205 4.778 5.914 5.322 4.415 5.628 4.4085 6.6085 6.5095 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 0.878 5.106 3.409 2.535 3.053 0.106 3.247 2.8385 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 7.268 4.4185 7.1225 5.546 5.646 6.213 4.3165 3.921 6.1985 1.725 1.128 8.3395 6.9435 0.93 544.2602521_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 5.7605 7.427 7.189 6.6605 5.624 7.4865 9.9055 8.571 7.2515 7.7985 7.2375 8.634 7.6845 7.606 7.519 8.308 8.1035 544.2626054_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 8.82 6.8055 3.267 4.8125 5.178 6.0915 6.983 4.93 545.2171704_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 4.447 4.429 3.4605 1.7515 4.823 2.9925 4.2925 4.0745 3.9535 4.974 6.929 2.3645 4.4785 3.7395 5.212 4.161 6.1415 545.2179707_MZ C32H62O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H62O5 1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride None None None 4.4 4.622 3.5535 5.321 1.705 4.257 4.049 4.3865 3.7615 1.428 2.254 5.292 2.5195 4.055 4.106 4.572 3.4815 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 7.561 8.2155 7.184 7.3605 7.1 6.2785 7.3635 7.0325 7.3135 6.369 7.9715 5.8565 6.3275 7.086 7.892 7.025 7.1585 545.2558876_MZ C32H62O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C32H62O5 1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride None None None 6.4855 5.9905 1.99 1.99 6.434 6.043 5.991 4.59 3.218 3.158 4.198 545.2736285_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 4.849 3.923 3.934 3.41 5.572 6.162 5.232 5.7605 2.674 3.767 5.109 4.236 4.8735 2.94 4.0405 4.9305 5.049 545.2736449_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 5.4075 6.5845 5.472 3.8835 5.7385 4.628 7.59 4.948 4.3905 5.283 4.0125 6.772 3.546 545.2781730_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 8.1345 9.9305 6.767 8.1015 8.3725 7.983 9.794 8.8915 8.031 9.1515 8.817 8.483 9.083 8.0615 10.104 9.725 8.288 545.2792872_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 5.351 7.803 4.555 6.2765 5.9945 4.8805 7.0525 6.3145 5.0045 7.0645 7.4985 6.458 7.356 5.993 7.7615 7.5705 5.792 545.3271347_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 3.543 4.255 3.9505 8.502 8.906 5.568 6.7645 9.0535 4.584 4.1315 2.557 10.137 9.628 4.853 3.7245 5.614 7.853 545.3282593_MZ C32H62O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C32H62O5 1-Myristoyl-2-pentadecanoyl-sn-glycerol; DAG(14:0/15:0); DAG(29:0); DG(14:0/15:0); DG(29:0); Diacylglycerol; Diacylglycerol(14:0/15:0); Diacylglycerol(29:0); Diglyceride None None None 2.917 3.7475 5.309 3.998 4.332 5.5135 5.5305 3.701 3.246 1.232 4.432 5.393 4.8275 4.8045 546.2417261_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 8.038 9.255 6.386 6.34 3.278 7.064 546.2427693_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 4.9985 3.956 5.7555 5.6895 8.183 6.6855 7.231 5.381 6.715 6.3795 6.71 5.88 6.488 5.4385 5.1795 3.932 7.1605 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 4.515 6.171 6.967 7.754 5.853 6.932 6.55 5.777 4.819 4.73 6.313 4.503 5.3285 3.7895 6.2405 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 4.837 1.8 0.96 3.723 8.314 3.696 0.094 3.742 9.892 547.2090131_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 3.065 2.051 4.7775 3.1535 1.969 4.523 3.193 4.0145 2.206 4.094 2.406 4.193 547.2129361_MZ C15H22N2O16P2_circa Un 1.0 None None None None Provisional assignment. UDP-4-dehydro-6-deoxy-D-glucose is synthesized from UDP-glucose through the enzyme UDP-glucose 4,6-dehydratase. UDP-4-Keto-6-deoxy-D-glucose; UDP-4-Oxo-6-deoxy-D-glucose None None None 3.8665 3.643 3.324 2.432 1.875 3.5405 0.06 1.66 2.4855 5.78 0.001 2.706 0.2675 3.0725 3.432 3.9455 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 3.567 5.025 2.653 4.874 5.515 5.675 5.9425 4.5075 5.1935 4.5835 5.2995 4.5455 4.112 4.408 5.4405 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 1.627 8.239 7.575 1.799 6.7485 6.6805 5.957 5.87 547.2906395_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 5.536 6.708 5.125 5.369 6.3225 6.069 6.479 6.123 5.5165 5.647 7.368 5.482 6.903 6.982 6.9875 7.0085 6.4155 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 3.826 2.42 4.2845 6.341 5.3675 3.3905 2.456 2.551 5.3295 1.744 3.104 5.109 4.6815 4.5385 4.103 547.2940634_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 3.31 4.1835 4.3425 3.3895 5.358 7.307 6.059 7.093 5.2875 5.382 3.3055 5.839 2.2485 5.7575 3.4725 6.741 5.0005 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 6.347 1.412 6.9605 7.239 7.3865 7.8745 8.565 9.516 5.5335 8.794 6.54 8.542 9.47 8.061 6.1875 6.958 8.92 547.3186098_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 2.757 7.861 6.687 2.568 4.1625 7.065 4.225 3.475 7.0265 2.899 5.636 547.3249254_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 6.717 5.588 7.3195 8.104 8.775 9.9225 9.6315 9.715 8.094 9.348 8.3635 8.4355 9.652 8.9895 8.1475 8.6125 9.704 547.3646959_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 1.916 4.5215 5.886 5.0185 1.802 2.3705 548.1921965_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 7.295 5.502 4.327 5.461 5.134 5.627 548.2063591_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 4.926 5.329 4.387 6.68 2.081 4.1265 3.3615 4.417 5.928 5.485 3.247 4.801 548.2225468_MZ C40H54O_circa Un 1.0 None None None None Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 3.709 3.181 3.197 2.92 4.706 3.819 2.78 1.742 2.774 6.0905 3.544 3.732 4.428 3.304 2.863 548.2612252_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 4.275 5.778 6.322 6.323 6.696 7.5985 6.497 4.683 6.1595 5.043 4.6445 5.594 5.787 3.684 5.506 6.79 549.1427382_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 6.1585 5.2485 7.399 5.3655 3.7 4.6945 2.9765 3.453 2.301 0.907 0.62 5.761 5.346 1.45 549.1462586_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 0.8655 5.7185 3.9285 6.094 4.9935 3.2485 3.7235 3.9615 4.868 1.3155 3.787 0.129 0.097 1.368 7.426 2.67 2.1915 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 6.889 7.3405 5.896 3.884 4.704 6.7465 4.5515 7.619 6.6695 7.066 5.104 4.9695 7.0625 4.0455 6.85 5.6635 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 1.9315 2.9345 2.0775 0.085 549.2539671_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 3.6265 1.97 1.9645 2.8955 5.8225 5.898 3.9125 4.7535 2.909 5.9135 2.071 2.4105 2.635 5.9935 4.958 5.682 549.2542294_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 1.416 4.52 5.9885 4.764 6.5635 7.113 6.4745 6.9825 6.7995 2.854 5.7645 3.682 7.34 0.0595 4.931 2.425 549.2596079_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 1.542 1.373 1.7485 1.161 0.948 2.936 2.5815 2.044 2.059 2.654 2.1535 0.242 2.4065 2.417 1.7675 1.684 549.2895864_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 4.817 6.3015 11.341 8.2065 5.9045 8.6475 11.385 5.8315 6.687 5.771 12.025 11.663 5.3925 4.739 3.9575 10.747 549.3166134_MZ C40H54O Un 1.0 None None None None Putative assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 8.3225 7.7285 8.937 7.3225 9.26 10.231 10.026 10.1535 8.7905 9.761 9.424 8.029 9.9875 9.596 9.107 9.707 10.321 550.1647609_MZ C40H54O_circa Un 1.0 None None None None Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 5.309 4.295 6.7 3.164 7.268 3.483 550.2050329_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 11.792 9.7 6.2495 3.477 6.3985 5.96 5.33 5.831 7.6055 2.764 5.033 550.2632571_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 8.77 0.647 3.524 3.761 9.584 5.052 7.275 3.054 4.081 550.2695343_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 5.555 4.733 6.782 4.672 3.327 3.4945 5.134 6.69 6.379 5.895 2.325 6.478 5.16 6.0745 3.976 550.2731582_MZ C40H54O_circa Un 1.0 None None None None Provisional assignment. cis-3-hydroxy-b,e-Caroten-3'-one is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048, 15003396). cis-3-Hydroxy-b; e-Caroten-3'-one None None None 7.707 4.181 7.337 5.867 2.5965 2.457 5.239 4.386 4.485 6.808 4.525 3.585 550.7058888_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 10.146 7.833 7.434 6.629 6.662 8.46 551.2683498_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 5.34 4.3035 5.9015 3.9065 5.662 8.14 8.314 8.4795 5.914 4.1725 5.165 5.2815 4.5025 6.29 5.715 7.061 6.565 551.2687019_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 2.7775 4.211 1.9675 4.126 4.82 7.506 4.123 2.889 5.513 3.817 3.8965 3.081 3.202 4.2545 4.117 5.1175 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 1.96 3.609 2.002 1.4455 3.1515 1.382 3.537 2.654 1.6455 1.863 3.935 3.074 1.31 3.314 551.2692717_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 2.732 2.4975 2.7065 3.685 3.496 5.764 3.7315 2.942 4.7155 3.775 2.939 1.677 2.4975 2.0935 3.512 3.4215 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 2.7465 2.275 5.6235 7.131 2.606 3.253 5.4805 8.315 6.337 6.845 2.713 9.2785 6.7455 6.343 4.587 5.693 4.876 551.2711582_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 9.4365 10.4425 8.964 9.0235 9.356 9.3935 10.7445 10.2695 9.803 9.8115 9.824 9.5335 9.506 8.693 10.342 10.544 9.731 551.2853036_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 8.641 8.956 10.615 9.972 10.4945 11.326 11.2085 11.429 9.939 10.9035 10.1495 8.8785 11.1985 10.484 9.868 10.653 11.49 551.2976200_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 10.366 10.092 9.4105 8.675 9.8995 10.8665 10.373 11.2685 10.1625 10.1515 10.342 9.755 10.066 10.055 9.868 10.664 10.6935 551.3968371_MZ C34H64O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C34H64O5 1-Pentadecanoyl-2-palmitoleoyl-sn-glycerol; DAG(15:0/16:1); DAG(15:0/16:1n7); DAG(15:0/16:1w7); DAG(31:1); DG(15:0/16:1); DG(15:0/16:1n7); DG(15:0/16:1w7); DG(31:1); Diacylglycerol; Diacylglycerol(15:0/16:1); Diacylglycerol(15:0/16:1n7); Diacylglycerol(15:0/16:1w7); Diacylglycerol(31:1); Diglyceride None None None 2.12 2.4225 2.1515 2.5255 4.1085 5.423 3.5085 2.4755 3.92 3.2085 2.1095 4.509 5.02 2.45 2.171 4.1735 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 4.4 6.1535 7.631 8.773 6.977 5.8425 552.1966012_MZ C34H64O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C34H64O5 1-Pentadecanoyl-2-palmitoleoyl-sn-glycerol; DAG(15:0/16:1); DAG(15:0/16:1n7); DAG(15:0/16:1w7); DAG(31:1); DG(15:0/16:1); DG(15:0/16:1n7); DG(15:0/16:1w7); DG(31:1); Diacylglycerol; Diacylglycerol(15:0/16:1); Diacylglycerol(15:0/16:1n7); Diacylglycerol(15:0/16:1w7); Diacylglycerol(31:1); Diglyceride None None None 6.8415 2.5 2.494 6.324 552.2034041_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 4.32 4.148 3.7815 2.695 4.592 2.056 3.8325 3.634 3.406 2.8405 5.344 3.23 4.134 2.128 5.639 3.9855 3.466 552.2276183_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 3.643 2.958 3.5605 1.689 2.626 2.76 553.2456015_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 4.046 1.854 3.8045 2.991 2.051 4.88 4.583 3.769 3.417 2.76 2.563 553.2803069_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 5.178 4.9135 5.423 4.148 4.2395 5.2915 4.6495 5.134 4.8705 3.5655 5.6105 3.2715 4.8345 4.3685 6.324 5.783 4.732 553.2837186_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 4.1685 6.2545 4.537 4.9185 5.341 6.068 7.49 7.011 6.254 6.983 6.8075 6.39 6.2655 5.102 6.6385 6.0805 5.9855 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 4.3555 4.244 4.467 4.037 4.003 5.4985 4.6995 5.208 5.229 3.848 3.175 5.162 3.9815 3.7805 4.531 4.821 5.358 553.2875035_MZ C33H62O6 Un 1.0 None None None None Putative assignment. TG(10:0/10:0/10:0) or tricapric glyceride is a tridecanoic acid triglyceride or medium chain triglyceride. Triglycerides (TGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid tri-esters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(10:0/10:0/10:0), in particular, consists of one chain of decanoic acid at the C-1 position, one chain of decanoic acid at the C-2 position and one chain of decanoic acid acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org). TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols. 1; 2; 3-Propanetriyl-Decanoate; 1; 2; 3-Propanetriyl-Decanoic acid; 2; 3-Bis(decanoyloxy)propyl decanoate; 2; 3-Bis(decanoyloxy)propyl decanoate (ACD/Name 4.0); 2; 3-Bis(decanoyloxy)propyl decanoic acid; Capric acid triglyceride; Glycerol tricaprate; Glycerol tricaprin; Glycerol tridecanoate; Glycerol tridecanoic acid; Glyceryl tridecanoate; Glyceryl tridecanoic acid; Tri-Decanoin; Tri-N-caprin; Tricapric glyceride; Tricaprin; Tridecanoin None None None 10.1365 9.6825 11.174 11.4455 11.4395 11.7875 11.7205 11.9195 11.9865 11.5755 11.209 11.08 11.97 11.91 10.9205 11.396 11.969 553.2972921_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 8.0865 8.326 5.224 6.3505 5.085 4.9155 3.513 553.3531057_MZ C33H62O6 Un 1.0 None None None None Putative assignment. TG(10:0/10:0/10:0) or tricapric glyceride is a tridecanoic acid triglyceride or medium chain triglyceride. Triglycerides (TGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid tri-esters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(10:0/10:0/10:0), in particular, consists of one chain of decanoic acid at the C-1 position, one chain of decanoic acid at the C-2 position and one chain of decanoic acid acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (www.cyberlipid.org, www.wikipedia.org). TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols. 1; 2; 3-Propanetriyl-Decanoate; 1; 2; 3-Propanetriyl-Decanoic acid; 2; 3-Bis(decanoyloxy)propyl decanoate; 2; 3-Bis(decanoyloxy)propyl decanoate (ACD/Name 4.0); 2; 3-Bis(decanoyloxy)propyl decanoic acid; Capric acid triglyceride; Glycerol tricaprate; Glycerol tricaprin; Glycerol tridecanoate; Glycerol tridecanoic acid; Glyceryl tridecanoate; Glyceryl tridecanoic acid; Tri-Decanoin; Tri-N-caprin; Tricapric glyceride; Tricaprin; Tridecanoin None None None 4.9105 6.57 4.858 4.5045 3.293 4.107 4.0315 5.5925 4.073 7.2075 4.199 1.559 2.518 5.685 3.6185 4.156 554.2657556_MZ C34H69NO4_circa Un 1.0 None None None None Provisional assignment. Cer(t18:0/16:0) belongs to the class of phytoceramides (N-Acyl-4-hydroxysphinganine), which are involved in sphingolipid metabolism. Phytoceramides are generated from dihydroceramides via the enzyme C4-hydroxylase [EC:1.14.-.-], and are then converted to phytosphingosine via the enzyme N-acylsphingosine amidohydrolase [EC:3.5.1.23]. Ceramide (t18:0/16:0) None None None 6.732 6.762 2.504 5.9725 5.114 4.905 3.362 3.341 5.738 555.2268619_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 3.229 4.7755 5.9215 5.014 4.0395 5.754 4.1505 2.132 2.046 2.803 3.99 5.683 555.2927821_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 1.906 1.362 5.445 2.729 4.559 2.378 3.675 2.544 1.615 555.2945307_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 6.8475 5.352 9.816 10.341 9.2195 9.135 8.654 8.4135 10.4245 8.687 7.3595 9.3195 9.4215 10.129 8.3215 8.415 8.623 555.3171536_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 9.9495 10.74 6.368 7.687 5.531 8.465 8.244 556.2676640_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 5.6235 7.0615 7.7455 7.2515 8.2395 8.6835 9.2805 9.3015 6.4925 8.4295 7.8425 7.9425 9.3475 8.0125 6.845 7.4375 9.0925 556.3312888_MZ C40H56_circa Un 1.0 None None None None Provisional assignment. B-Carotene or cis-y,y-Carotene or cis-b,b-Carotene or Lycopene or Alpha-Carotene (all-E)-1; 1'-(3; 7; 12; 16-Tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis; (all-E)-1; 1'-(3; 7; 12; 16-tetramethyl-1; 3; 5; 7; 9; 11; 13; 15; 17-octadecanonaene-1; 18-diyl)bis[2; 6; 6-trimethyl-Cyclohexene; All-E-b-Carotene; All-epsilon-beta-Carotene; All-trans-b-Carotene; All-trans-beta-Carotene; b-Carotene; beta-Carotene; Betacarotene; BetaVit; Carotaben; Carotene Base 80S; Food Orange 5; KPMK; Lucaratin; Lucarotin; Lurotin; Provatene; Provatenol; Rovimix b-carotene; Serlabo; Solatene None None None 4.642 4.2715 3.776 3.3 3.829 2.9425 6.0815 8.4515 6.174 5.022 5.2495 2.021 0.872 4.31 4.867 2.344 556.3317545_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 4.6695 6.45 5.778 2.584 3.746 6.0725 5.195 4.421 6.752 3.2315 3.958 5.362 6.426 5.8895 3.4935 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 7.257 5.05 6.208 5.4395 0.941 4.4135 0.638 2.999 6.34 3.772 7.4805 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 7.3115 7.1885 6.9865 7.967 7.369 7.3495 6.933 7.466 7.6 7.132 7.875 7.0395 7.693 7.1745 7.1545 7.4575 7.4875 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 7.9685 8.211 8.093 2.505 4.856 5.1075 3.465 9.154 3.304 3.69 558.2120922_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 6.6845 4.905 5.196 4.368 6.026 3.939 6.6185 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 3.8255 3.373 1.761 5.264 4.897 3.659 558.3154235_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 5.0145 6.296 7.735 0.039 559.2519315_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 2.6135 2.038 4.122 4.4565 3.3925 4.802 5.2555 1.083 4.171 2.5905 3.5355 3.976 559.2891054_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 7.969 7.269 8.7595 8.7825 9.279 9.777 9.782 9.9 8.049 9.535 9.685 8.783 10.463 9.75 8.2855 9.006 10.0905 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 4.891 6.415 7.897 4.4365 6.5475 5.7235 3.774 7.107 5.3705 5.2915 5.335 3.934 4.958 5.48 560.2115996_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 3.991 2.492 3.9795 2.059 2.731 2.416 4.333 3.947 560.2148172_MZ C33H64O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C33H64O5 1-Myristoyl-2-palmitoyl-sn-glycerol; DAG(14:0/16:0); DAG(30:0); DG(14:0/16:0); DG(30:0); Diacylglycerol; Diacylglycerol(14:0/16:0); Diacylglycerol(30:0); Diglyceride None None None 4.857 4.075 2.197 3.2195 2.631 561.2064610_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 7.069 7.198 6.3385 5.4015 6.6505 6.4105 7.939 7.093 6.7215 6.9095 7.8545 6.6905 5.9635 6.3125 7.1425 6.889 6.963 561.3013190_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 3.468 3.4765 1.897 3.123 5.1715 5.8295 6.3605 3.62 3.288 3.3395 3.067 2.329 4.139 4.265 561.3078605_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 6.877 6.167 7.0625 8.5625 7.918 9.2405 9.944 10.2995 8.489 8.2855 7.335 9.9515 10.3015 7.496 6.2535 8.255 10.127 562.1193737_MZ C36H69NO3_circa Un 1.0 None None None None Provisional assignment. Ceramide with formula C36H69NO3 0 None None None 3.686 4.177 3.927 4.783 2.774 3.337 2.507 2.83 4.8445 4.196 3.521 3.044 3.8645 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 2.95 5.21 4.221 0.068 3.424 4.635 1.566 4.0965 1.428 3.079 4.48 1.757 563.2247537_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 3.791 4.944 4.824 2.598 1.48 4.989 563.2664853_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 4.995 4.6235 4.3295 3.5785 4.16 3.5815 5.2755 4.295 4.1915 4.259 6.382 4.124 3.9695 4.361 5.824 4.088 5.073 563.3113241_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 4.344 3.904 3.727 5.139 5.3035 5.124 4.7225 4.551 3.373 3.466 3.9135 5.002 2.943 3.751 5.6545 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 5.6205 6.1245 6.209 4.9065 7.3945 8.6875 8.403 8.286 4.552 7.786 7.471 6.9345 8.034 7.541 6.9355 7.8655 8.3735 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 1.044 1.646 3.891 2.6785 3.743 2.9415 3.282 2.87 4.93 4.999 5.431 3.3725 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 6.756 5.045 4.173 5.359 4.4345 3.984 3.133 3.397 6.591 3.425 5.398 5.113 3.804 4.775 5.3895 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 5.7065 0.53 3.834 3.66 0.815 1.184 3.037 3.8 8.4525 2.769 5.102 0.387 2.9305 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 4.731 6.685 7.002 5.369 2.52 4.515 5.006 3.555 565.2817522_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 4.817 5.796 3.693 4.511 5.1795 5.586 7.2095 6.77 4.157 4.7065 6.031 4.8055 4.776 4.0175 5.899 6.01 6.1055 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 1.42 1.463 0.939 0.914 2.348 2.059 1.2595 1.844 2.282 1.354 1.8295 2.813 1.983 1.062 0.846 565.2885140_MZ C40H54O2 Un 1.0 None None None None Putative assignment. 3'-hydroxy-e,e-caroten-3-one or 3-Hydroxy-b,e-caroten-3'-one 0 None None None 4.792 5.019 5.37 4.1665 6.8115 4.764 2.611 4.169 5.8965 2.932 5.483 3.187 7.2255 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 5.9105 6.6885 6.475 6.247 6.9125 5.857 7.3285 7.2195 7.142 6.3595 7.415 6.682 7.4325 6.897 6.346 4.6615 7.924 567.2928302_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 5.8755 4.7305 5.3425 7.0065 4.204 4.1255 6.5315 6.073 4.689 7.5295 4.67 6.0215 6.298 6.557 4.844 5.0865 6.085 567.3045377_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 8.8095 8.5155 9.5095 8.6125 9.9935 10.96 11.288 11.3035 8.1745 10.397 9.6375 9.233 10.7245 9.897 9.433 10.3905 11.191 567.5359414_MZ C34H40N4O4_circa Un 1.0 None None None None Provisional assignment. Protoporphyrinogen IX is an intermediate in heme biosynthesis. It is a porphyrinogen in which 2 pyrrole rings each have one methyl and one propionate side chain and the other two pyrrole rings each have one methyl and one vinyl side chain. 15 isomers are possible but only one, type IX, occurs naturally. Protoporphyrinogen is produced by oxidative decarboxylation of coproporphyrinogen. 5; 10; 15; 20; 22; 24-Hexahydro protoporphyrin IX deriv.; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoate; 7; 12-Diethenyl-3; 8; 13; 17-tetramethyl-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 18-dipropanoic acid; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoate; 7; 12-Diethenyl-5; 10; 15; 20; 22; 24-hexahydro-3; 8; 13; 17-tetramethyl-21h; 23h-porphine-2; 18-dipropanoic acid; Protoporphyrinogen; Protoporphyrinogen IX; Protoporphyrinogen-IX None None None 4.818 5.4035 4.059 4.028 3.271 3.6775 3.6375 3.4315 5.107 3.6855 5.7935 3.768 2.086 3.4725 4.343 3.219 2.684 568.3612593_MZ C30H52NO7P Un 1.0 None None None None LysoPhosphatidylcholine with formula C30H52NO7P 1-Docosapentaenoyl-glycero-3-phosphocholine; 1-Osbondoyl-glycero-3-phosphocholine; LPC(22:5); LPC(22:5/0:0); LPC(22:5n6/0:0); LPC(22:5w6/0:0); LyPC(22:5); LyPC(22:5/0:0); LyPC(22:5n6/0:0); LyPC(22:5w6/0:0); LysoPC(22:5); LysoPC(22:5/0:0); LysoPC(22:5n6/0:0); LysoPC(22:5w6/0:0); Lysophosphatidylcholine(22:5); Lysophosphatidylcholine(22:5/0:0); Lysophosphatidylcholine(22:5n6/0:0); Lysophosphatidylcholine(22:5w6/0:0) None None None 2.498 3.754 4.9275 5.055 4.487 6.783 3.461 7.776 7.6425 6.037 3.2635 3.906 569.2938213_MZ C15H24N2O16P2_circa Un 1.0 None None None None Provisional assignment. UDP-L-rhamnose is synthesized from UDP-D-glucose. Galactose-Uridine-5'-Diphosphate; GDU; Glucose-Uridine-C1; 5'-Diphosphate; UDP Galactose; UDP-alpha-D-Galactose; UDP-D-Galactopyranose; UDP-D-Galactose; UDP-Gal; UDP-Galactopyranose; UDP-Galactose; Udpgal; UPG; Uridine 5'-diphosphate galactose; Uridine 5'-diphosphogalactose; Uridine diphosphate galactose; Uridine diphosphate-D-galactose; Uridine diphosphogalactose; Uridine pyrophosphogalactose; Uridine-5'-Diphosphate-Mannose; Uridine-5'-Monophosphate Glucopyranosyl-Monophosphateester; Uridinediphosphate galactose; Uridinediphosphogalactose None None None 7.6085 5.973 5.887 4.3005 2.955 4.362 7.668 6.7075 2.494 5.764 7.174 569.3001770_MZ C15H24N2O16P2_circa Un 1.0 None None None None Provisional assignment. UDP-L-rhamnose is synthesized from UDP-D-glucose. Galactose-Uridine-5'-Diphosphate; GDU; Glucose-Uridine-C1; 5'-Diphosphate; UDP Galactose; UDP-alpha-D-Galactose; UDP-D-Galactopyranose; UDP-D-Galactose; UDP-Gal; UDP-Galactopyranose; UDP-Galactose; Udpgal; UPG; Uridine 5'-diphosphate galactose; Uridine 5'-diphosphogalactose; Uridine diphosphate galactose; Uridine diphosphate-D-galactose; Uridine diphosphogalactose; Uridine pyrophosphogalactose; Uridine-5'-Diphosphate-Mannose; Uridine-5'-Monophosphate Glucopyranosyl-Monophosphateester; Uridinediphosphate galactose; Uridinediphosphogalactose None None None 4.417 0.351 4.8685 5.546 1.985 3.187 3.8815 4.8675 4.823 4.4435 7.3495 4.5285 5.2645 3.86 7.129 3.393 4.806 569.3107230_MZ C15H24N2O16P2_circa Un 1.0 None None None None Provisional assignment. UDP-L-rhamnose is synthesized from UDP-D-glucose. Galactose-Uridine-5'-Diphosphate; GDU; Glucose-Uridine-C1; 5'-Diphosphate; UDP Galactose; UDP-alpha-D-Galactose; UDP-D-Galactopyranose; UDP-D-Galactose; UDP-Gal; UDP-Galactopyranose; UDP-Galactose; Udpgal; UPG; Uridine 5'-diphosphate galactose; Uridine 5'-diphosphogalactose; Uridine diphosphate galactose; Uridine diphosphate-D-galactose; Uridine diphosphogalactose; Uridine pyrophosphogalactose; Uridine-5'-Diphosphate-Mannose; Uridine-5'-Monophosphate Glucopyranosyl-Monophosphateester; Uridinediphosphate galactose; Uridinediphosphogalactose None None None 7.777 8.2985 7.3305 7.9855 9.465 7.7825 7.243 7.5075 8.115 9.359 6.5305 8.499 8.937 7.9215 9.054 7.3675 8.5305 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 6.2215 7.3065 5.767 5.2365 4.8845 6.154 8.961 5.803 3.774 5.245 5.834 7.686 5.333 4.879 4.535 571.3101525_MZ C26H38N9O6 Un 1.0 None None None None Kinetensin 4-7 is a fraction of Kinetensin with only Arg-His-Pro-Tyr peptide chains. Kinetensin is a nonapeptide, originally isolated from pepsin-treated plasma that shares some sequence homology with the C-terminal end of neurotensin, serum albumin and angiotensin. It is a potent histamine releaser in rodents and may serve as an inflammatory mediator. KT(4-7) None None None 3.852 4.6355 4.036 1.12 4.066 10.377 5.961 4.705 6.063 2.672 12.016 572.2099916_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 5.204 2.346 6.212 4.128 5.368 6.2725 2.851 2.527 3.561 5.131 1.589 572.3261621_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 2.51 3.823 4.695 7.7265 5.1405 7.929 3.12 5.912 4.464 572.3263143_MZ C24H30N8O9_circa Un 1.0 None None None None Provisional assignment. Tetrahydrofolyl-[Glu](n) is involved in the folate biosynthesis pathway. Tetrahydrofolyl-[Glu](n) can be reversibly converted into Tetrahydrofolyl-[Glu](2) by folylpolyglutamate synthase [EC:6.3.2.17]. Tetrahydrofolyl-[Glu](n) can be irreversibly converted into tetrahydrofolate by gamma-glutamyl hydrolase [EC:3.4.19.9]. Tetrahydrofolyl-[Glu](2); Tetrahydrofolyl-[Glu](N+1); Tetrahydropteroyl-[gamma-Glu]N; Tetrahydropteroyl-[gamma-Glu]N+1; THF-L-glutamate; THF-L-glutamic acid; THF-polyglutamate None None None 2.551 5.133 5.262 1.992 5.4245 7.307 3.825 6.81 4.835 3.868 6.477 5.3525 3.035 572.3263851_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 2.338 2.614 6.165 3.219 6.599 2.617 2.22 3.982 573.2647417_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 6.911 4.656 5.408 1.996 2.718 5.7765 3.842 4.468 4.721 5.2205 1.818 573.2855880_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 5.418 5.092 6.863 5.841 4.944 6.339 6.4625 6.7195 4.8825 6.6355 4.6755 5.8085 5.922 7.066 4.9275 5.3865 6.9585 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 5.07 5.285 5.4 6.4435 4.8805 5.76 5.338 5.383 6.082 4.19 3.488 3.865 3.1375 574.2733436_MZ C24H30N8O9_circa Un 1.0 None None None None Provisional assignment. Tetrahydrofolyl-[Glu](n) is involved in the folate biosynthesis pathway. Tetrahydrofolyl-[Glu](n) can be reversibly converted into Tetrahydrofolyl-[Glu](2) by folylpolyglutamate synthase [EC:6.3.2.17]. Tetrahydrofolyl-[Glu](n) can be irreversibly converted into tetrahydrofolate by gamma-glutamyl hydrolase [EC:3.4.19.9]. Tetrahydrofolyl-[Glu](2); Tetrahydrofolyl-[Glu](N+1); Tetrahydropteroyl-[gamma-Glu]N; Tetrahydropteroyl-[gamma-Glu]N+1; THF-L-glutamate; THF-L-glutamic acid; THF-polyglutamate None None None 8.4665 7.081 6.671 4.553 5.6045 8.6845 4.811 4.2455 5.977 6.262 574.2734821_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 5.358 5.4815 4.762 6.612 3.355 2.9235 575.3550161_MZ C24H30N8O9_circa Un 1.0 None None None None Provisional assignment. Tetrahydrofolyl-[Glu](n) is involved in the folate biosynthesis pathway. Tetrahydrofolyl-[Glu](n) can be reversibly converted into Tetrahydrofolyl-[Glu](2) by folylpolyglutamate synthase [EC:6.3.2.17]. Tetrahydrofolyl-[Glu](n) can be irreversibly converted into tetrahydrofolate by gamma-glutamyl hydrolase [EC:3.4.19.9]. Tetrahydrofolyl-[Glu](2); Tetrahydrofolyl-[Glu](N+1); Tetrahydropteroyl-[gamma-Glu]N; Tetrahydropteroyl-[gamma-Glu]N+1; THF-L-glutamate; THF-L-glutamic acid; THF-polyglutamate None None None 4.337 5.067 6.781 7.159 0.87 8.8445 576.2156789_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 2.1405 7.2355 8.487 3.918 7.636 7.319 576.2545451_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 2.771 5.499 1.097 4.988 7.86 4.5025 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 10.432 5.0345 6.913 2.811 3.1225 2.643 8.65 8.5545 3.852 7.6915 6.392 5.893 3.515 7.886 577.1479839_MZ C15H22N2O18P2_circa Un 1.0 None None None None Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 7.2425 4.35 6.4385 5.555 5.8515 6.641 7.233 5.377 7.2755 6.65 4.4485 6.6525 6.4435 7.1095 6.626 5.904 8.0805 577.2062941_MZ C15H22N2O18P2_circa Un 1.0 None None None None Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 3.7065 5.628 4.9925 5.416 5.9145 5.827 6.1605 5.9375 2.6045 6.137 3.088 5.185 4.728 3.263 577.2077702_MZ C15H22N2O18P2_circa Un 1.0 None None None None Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 7.645 8.3245 7.31 7.2385 7.0925 6.6375 7.7105 7.107 7.375 6.539 6.5635 7.2545 6.582 7.16 7.915 7.1035 7.228 577.2347870_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 5.717 3.84 3.694 3.3565 2.308 4.769 6.008 2.617 3.509 577.2389340_MZ C15H22N2O18P2_circa Un 1.0 None None None None Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 5.728 4.9375 4.582 4.8925 4.176 3.044 3.824 4.135 5.308 3.1985 5.8655 4.165 3.4205 4.2325 5.5665 4.119 4.749 577.2941177_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 4.744 4.496 5.7485 7.454 6.9905 5.4045 7.6595 7.02 4.8875 5.5345 4.1345 8.657 7.9975 7.379 3.694 4.663 7.9645 578.2687710_MZ C15H22N2O18P2_circa Un 1.0 None None None None Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 7.162 5.893 3.04 6.88 5.817 3.232 6.215 6.7845 578.2776784_MZ C15H22N2O18P2_circa Un 1.0 None None None None Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 8.255 3.98 9.557 10.045 3.399 4.8815 4.0085 10.936 8.021 4.294 10.14 4.585 6.888 4.9505 7.6445 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 10.0 6.0345 9.496 9.224 7.8255 9.729 8.6525 7.8545 10.584 9.837 6.8585 9.65 9.5325 10.2795 7.314 8.2585 10.3705 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 6.504 6.722 5.9515 5.9865 5.757 5.5875 6.399 5.664 6.2 5.122 7.418 5.9375 5.174 5.944 7.2905 5.636 5.7835 579.2708938_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 4.537 1.861 4.3545 5.218 579.2982676_MZ C15H22N2O18P2_circa Un 1.0 None None None None Provisional assignment. Uridine diphosphate glucuronic acid or UDP-D-galacturonate or UDP-L-iduronate a-D-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); a-D-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; alpha-D-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid 1->5'-ester with uridine 5'-(trihydrogen pyrophosphate); alpha-delta-Glucopyranuronic acid 1-P'-ester with uridine 5'-(trihydrogen diphosphate); alpha-delta-Glucopyranuronic acid ester with uridine 5'-pyrophosphate; Glucopyranuronic acid 1-ester with uridine 5'-pyrophosphate; UDP Glucuronate; UDP Glucuronic acid; UDP-alpha-D-Glucuronate; UDP-alpha-delta-Glucuronate; UDP-D-Glucuronate; UDP-D-Glucuronic acid; UDP-delta-Glucuronate; UDP-delta-Glucuronic acid; UDP-GlcUA; UDP-Glucuronate; UDP-Glucuronic acid; UDPGA; UDPglucuronate; UGA; Uridine 5'-diphospho-a-D-glucuronate; Uridine 5'-diphospho-a-D-glucuronic acid; Uridine 5'-diphospho-alpha-delta-glucuronate; Uridine 5'-diphospho-alpha-delta-glucuronic acid; Uridine 5'-diphospho-glucuronic acid; Uridine 5'-diphosphoglucuronate; Uridine 5'-diphosphoglucuronic acid; Uridine 5'-[3-(D-glucopyranosyloxyuronic acid) dihydrogen diphosphate]; Uridine diphosphate glucuronate; Uridine diphosphate glucuronic acid; Uridine diphosphate-glucuronate; Uridine diphospho-D-glucuronate; Uridine diphospho-D-glucuronic acid; Uridine diphospho-delta-glucuronate None None None 9.1095 7.5745 9.5655 9.8 10.087 10.148 10.918 10.724 9.2355 10.308 10.1115 9.359 11.0285 9.4835 8.9885 10.053 11.017 580.3284844_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 7.047 4.964 3.411 4.603 4.958 581.1845368_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 5.616 3.84 7.249 3.815 581.2654846_MZ C36H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5 1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride None None None 4.849 5.804 6.0345 6.77 6.999 5.173 4.893 7.6525 5.739 3.765 5.671 4.66 6.331 6.378 3.481 581.2783021_MZ C36H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5 1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride None None None 6.4045 7.3785 5.1195 6.278 6.8475 7.219 6.582 7.384 5.956 4.84 8.933 6.79 7.057 6.554 6.101 5.2645 8.323 581.2973884_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 4.5865 5.488 5.9565 5.5575 7.516 7.9685 8.464 8.0705 4.979 8.069 5.966 5.52 7.7665 6.568 6.4545 7.274 8.677 581.2980660_MZ C36H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5 1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride None None None 6.7455 4.988 7.043 8.9215 7.516 7.5675 8.032 6.73 6.994 8.2475 5.594 7.653 7.262 8.243 5.641 4.7515 7.7935 581.4553078_MZ C36H70O5 Un 1.0 None None None None Putative assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5 1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride None None None 7.829 8.416 6.119 5.943 5.849 4.518 5.288 4.5365 7.2695 4.49 6.192 3.921 3.6055 7.729 6.365 581.7159510_MZ C36H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5 1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride None None None 5.6275 5.163 4.1155 7.108 3.828 4.263 4.853 4.305 582.2145927_MZ C36H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride (15:0/18:0/0:0) with formula C36H70O5 1-Pentadecanoyl-2-stearoyl-sn-glycerol; DAG(15:0/18:0); DAG(33:0); DG(15:0/18:0); DG(33:0); Diacylglycerol; Diacylglycerol(15:0/18:0); Diacylglycerol(33:0); Diglyceride None None None 4.4355 3.6305 6.0855 2.8475 3.063 4.06 583.2945816_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 3.951 4.038 5.864 4.476 5.8175 5.619 7.157 3.686 5.451 3.7305 4.042 2.738 5.461 585.4868971_MZ C35H66O5 Un 1.0 None None None None Diglyceride with formula C35H66O5 1-Myristoleoyl-2-stearoyl-sn-glycerol; DAG(14:1/18:0); DAG(14:1n5/18:0); DAG(14:1w5/18:0); DAG(32:1); DG(14:1/18:0); DG(14:1n5/18:0); DG(14:1w5/18:0); DG(32:1); Diacylglycerol; Diacylglycerol(14:1/18:0); Diacylglycerol(14:1n5/18:0); Diacylglycerol(14:1w5/18:0); Diacylglycerol(32:1); Diglyceride None None None 8.131 9.568 6.254 7.535 5.192 6.396 6.518 6.9405 7.979 5.699 7.9665 5.6215 5.298 3.6895 7.7215 5.103 7.364 587.1606421_MZ C30H50NO7P_circa Un 1.0 None None None None Provisional assignment. LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of docosahexaenoic acid at the C-1 position. The docosahexaenoic acid moiety is derived from fish oils. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. 1-Docosahexaenoyl-glycero-3-phosphocholine; LPC(22:6); LPC(22:6/0:0); LPC(22:6n3/0:0); LPC(22:6w3/0:0); LyPC(22:6); LyPC(22:6/0:0); LyPC(22:6n3/0:0); LyPC(22:6w3/0:0); LysoPC(22:6); LysoPC(22:6/0:0); LysoPC(22:6n3/0:0); LysoPC(22:6w3/0:0); Lysophosphatidylcholine(22:6); Lysophosphatidylcholine(22:6/0:0); Lysophosphatidylcholine(22:6n3/0:0); Lysophosphatidylcholine(22:6w3/0:0) None None None 8.7645 9.0715 8.3195 8.632 7.9515 7.6675 8.5225 8.0525 8.221 7.9295 3.655 8.728 8.037 8.741 8.5955 8.218 7.43 587.2803060_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 4.0975 7.998 3.768 11.799 6.7205 4.913 6.0185 5.873 8.339 6.5235 4.5845 5.782 5.4315 4.649 3.57 4.2275 4.5455 587.2878695_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 4.747 2.158 5.697 8.02 2.676 2.022 587.2882814_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 5.12 2.694 3.499 7.795 5.5275 5.2745 6.0275 3.3415 4.173 7.003 4.3595 3.087 4.392 2.0135 6.1685 589.2970054_MZ C18H29N3O15P2_circa Un 1.0 None None None None Provisional assignment. dTDP-4-acetamido-4,6-dideoxy-D-galactose reacts with undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate to produce undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate and dTDP. The reaction is catalyzed by certain members of the fucosyltransferase family of enzymes. TDP-4-Acetamido-4; 6-dideoxy-D-galactose; TDP-Fuc-4-Nac None None None 8.454 10.279 10.675 11.45 10.473 10.025 9.413 9.908 12.294 10.371 8.1395 10.833 8.361 9.506 7.9015 7.31 8.8745 589.2996854_MZ C18H29N3O15P2_circa Un 1.0 None None None None Provisional assignment. dTDP-4-acetamido-4,6-dideoxy-D-galactose reacts with undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate to produce undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate and dTDP. The reaction is catalyzed by certain members of the fucosyltransferase family of enzymes. TDP-4-Acetamido-4; 6-dideoxy-D-galactose; TDP-Fuc-4-Nac None None None 11.893 10.97 10.4265 10.723 11.9955 11.999 10.843 11.985 11.3925 11.391 11.8405 11.1015 10.8525 10.7025 10.14 10.9595 11.78 589.3035750_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 10.7795 11.7355 9.789 9.1395 11.5605 12.1955 10.405 12.096 11.2825 9.4955 12.9085 11.613 10.4855 9.973 11.0895 9.235 11.151 589.3045026_MZ C18H29N3O15P2_circa Un 1.0 None None None None Provisional assignment. dTDP-4-acetamido-4,6-dideoxy-D-galactose reacts with undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate to produce undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate and dTDP. The reaction is catalyzed by certain members of the fucosyltransferase family of enzymes. TDP-4-Acetamido-4; 6-dideoxy-D-galactose; TDP-Fuc-4-Nac None None None 5.142 3.097 3.753 7.641 4.7135 3.568 5.862 3.682 1.066 5.011 5.192 1.265 2.463 4.571 3.816 3.906 589.3047332_MZ C18H29N3O15P2_circa Un 1.0 None None None None Provisional assignment. dTDP-4-acetamido-4,6-dideoxy-D-galactose reacts with undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate to produce undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose pyrophosphate and dTDP. The reaction is catalyzed by certain members of the fucosyltransferase family of enzymes. TDP-4-Acetamido-4; 6-dideoxy-D-galactose; TDP-Fuc-4-Nac None None None 5.594 3.2955 2.065 7.485 3.167 3.889 4.4275 1.172 4.578 3.228 2.93 3.3 5.196 590.1654640_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 7.2305 7.708 6.549 7.605 4.101 3.661 2.6395 2.635 7.177 5.292 9.739 5.497 8.0915 0.377 6.069 6.51 7.7815 590.6986827_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 7.484 5.404 7.642 5.973 4.839 8.1 591.2840756_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 2.783 2.0245 2.517 3.211 4.577 3.467 591.3182322_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 11.5395 12.157 9.8445 9.4225 12.481 10.7275 11.207 11.94 9.8535 10.4165 13.589 10.2035 11.1825 11.1635 11.729 10.4545 12.0935 591.3186943_MZ C37H68O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C37H68O5 1-Myristoyl-2-eicosadienoyl-sn-glycerol; DAG(14:0/20:2); DAG(14:0/20:2n6); DAG(14:0/20:2w6); DAG(34:2); DG(14:0/20:2); DG(14:0/20:2n6); DG(14:0/20:2w6); DG(34:2); Diacylglycerol; Diacylglycerol(14:0/20:2); Diacylglycerol(14:0/20:2n6); Diacylglycerol(14:0/20:2w6); Diacylglycerol(34:2); Diglyceride None None None 8.221 8.808 6.452 5.067 9.3345 7.898 6.2145 9.2515 8.299 3.674 7.8355 6.741 5.2255 6.097 9.2175 6.636 6.1845 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 16.7515 17.7765 15.3445 15.981 17.176 18.079 14.6245 17.405 17.3935 15.9395 17.41 17.744 16.2995 15.94 15.9035 15.333 16.6465 591.3193815_MZ C37H68O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C37H68O5 1-Myristoyl-2-eicosadienoyl-sn-glycerol; DAG(14:0/20:2); DAG(14:0/20:2n6); DAG(14:0/20:2w6); DAG(34:2); DG(14:0/20:2); DG(14:0/20:2n6); DG(14:0/20:2w6); DG(34:2); Diacylglycerol; Diacylglycerol(14:0/20:2); Diacylglycerol(14:0/20:2n6); Diacylglycerol(14:0/20:2w6); Diacylglycerol(34:2); Diglyceride None None None 6.618 9.7035 8.5025 4.5815 10.372 9.3005 7.157 9.808 9.2425 4.8025 8.94 8.367 5.3935 6.928 10.603 7.692 7.0055 593.2892117_MZ C36H62O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C36H62O5 1-Pentadecanoyl-2-stearidonoyl-sn-glycerol; DAG(15:0/18:4); DAG(15:0/18:4n3); DAG(15:0/18:4w3); DAG(33:4); DG(15:0/18:4); DG(15:0/18:4n3); DG(15:0/18:4w3); DG(33:4); Diacylglycerol; Diacylglycerol(15:0/18:4); Diacylglycerol(15:0/18:4n3); Diacylglycerol(15:0/18:4w3); Diacylglycerol(33:4); Diglyceride None None None 5.076 4.749 5.558 4.594 5.0815 4.969 5.599 4.5075 3.5725 5.0495 4.5165 4.382 3.6475 4.1345 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 7.3495 9.6525 8.107 4.426 10.921 7.336 7.4255 9.2925 7.3875 5.5465 9.2025 6.5905 5.821 3.683 10.6005 7.429 7.5605 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 17.402 18.023 15.332 16.108 18.059 16.4585 15.451 17.236 15.804 16.774 18.0175 16.1275 16.996 17.176 16.315 16.3425 17.5 593.3342802_MZ C36H62O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C36H62O5 1-Pentadecanoyl-2-stearidonoyl-sn-glycerol; DAG(15:0/18:4); DAG(15:0/18:4n3); DAG(15:0/18:4w3); DAG(33:4); DG(15:0/18:4); DG(15:0/18:4n3); DG(15:0/18:4w3); DG(33:4); Diacylglycerol; Diacylglycerol(15:0/18:4); Diacylglycerol(15:0/18:4n3); Diacylglycerol(15:0/18:4w3); Diacylglycerol(33:4); Diglyceride None None None 5.233 8.294 6.367 5.086 9.725 7.217 6.1115 8.076 5.422 4.283 7.536 3.8455 5.3975 5.91 9.4535 8.335 5.494 594.3311929_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 10.5675 13.0175 10.7625 10.3025 13.1935 10.4835 10.774 12.086 9.427 10.518 12.384 9.932 12.138 9.755 12.1165 11.8655 11.4445 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 7.689 7.977 5.6885 6.95 4.7095 5.543 5.8415 6.7795 8.0845 5.372 7.947 4.7065 4.538 5.385 7.483 3.5355 5.393 595.1538652_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 3.401 4.6355 4.1085 5.5655 5.4535 4.6835 5.5645 5.3155 1.628 2.999 5.4215 6.04 3.227 595.1574543_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 7.2355 8.0565 7.221 7.2585 6.764 5.996 7.5125 7.0475 7.3145 6.0545 0.647 7.3585 6.461 7.135 7.451 6.974 6.385 595.2758232_MZ C29H36N6O6S Un 1.0 None None None None Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin. Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide None None None 4.499 3.536 4.382 4.032 5.4055 3.293 2.81 4.875 2.731 2.019 4.1195 4.2475 3.205 595.2819899_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 7.073 6.906 4.11 4.764 3.4535 3.309 5.3865 5.1695 4.606 5.9415 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 5.6785 6.14 5.2105 5.711 5.458 6.468 6.042 5.46 6.464 4.0985 5.306 6.325 5.8715 3.742 5.7185 4.752 5.621 595.3195231_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 4.664 6.7105 4.786 5.907 6.2325 5.547 5.6055 5.576 3.419 6.711 5.2265 3.498 6.5405 5.788 4.0945 5.8165 6.3805 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 5.7305 6.952 5.423 4.7265 7.613 4.7875 6.571 6.7 4.332 5.112 7.092 4.4435 6.8775 6.0075 7.018 6.3125 7.2035 595.3405570_MZ C29H36N6O6S Un 1.0 None None None None Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin. Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide None None None 3.921 3.5615 1.879 7.333 4.111 4.053 2.967 3.411 5.5345 3.062 3.1645 4.131 595.3448386_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 3.404 1.736 2.642 0.037 5.222 595.3506247_MZ C29H36N6O6S Un 1.0 None None None None Putative assignment. Tetragastrin is the C-terminal tetrapeptide of gastrin. It is the smallest peptide fragment of gastrin which has the same physiological and pharmacological activity as gastrin. Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-Tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide None None None 7.293 6.9545 4.1785 4.361 9.21 7.003 4.9105 7.6015 3.686 6.7915 2.383 4.0445 6.5 7.7745 5.8365 6.328 596.3196070_MZ C15H25N5O15P2_circa Un 1.0 None None None None Provisional assignment. PhosphoribosylformiminoAICAR-phosphate or Phosphoribulosylformimino-AICAR-P Phosphoribosyl-formimino-aicar-p; Phosphoribosylformiminoaicar-p None None None 4.1045 7.124 3.4175 6.125 6.464 6.458 4.183 6.126 2.279 3.7585 6.767 4.4475 6.147 6.9105 5.4585 3.6665 6.241 597.1552586_MZ C36H66O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C36H66O5 1-Pentadecanoyl-2-linoleoyl-sn-glycerol; DAG(15:0/18:2); DAG(15:0/18:2n6); DAG(15:0/18:2w6); DAG(33:2); DG(15:0/18:2); DG(15:0/18:2n6); DG(15:0/18:2w6); DG(33:2); Diacylglycerol; Diacylglycerol(15:0/18:2); Diacylglycerol(15:0/18:2n6); Diacylglycerol(15:0/18:2w6); Diacylglycerol(33:2); Diglyceride None None None 6.704 7.388 6.7365 6.3735 5.982 5.391 7.1475 6.307 6.4735 5.0385 6.6955 5.6285 6.4035 6.7895 6.1055 5.14 597.2858870_MZ C36H66O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C36H66O5 1-Pentadecanoyl-2-linoleoyl-sn-glycerol; DAG(15:0/18:2); DAG(15:0/18:2n6); DAG(15:0/18:2w6); DAG(33:2); DG(15:0/18:2); DG(15:0/18:2n6); DG(15:0/18:2w6); DG(33:2); Diacylglycerol; Diacylglycerol(15:0/18:2); Diacylglycerol(15:0/18:2n6); Diacylglycerol(15:0/18:2w6); Diacylglycerol(33:2); Diglyceride None None None 5.204 5.689 7.56 6.3735 8.4945 8.5485 8.5995 9.1195 5.52 8.237 7.9685 6.196 8.2835 6.755 6.861 7.472 8.4495 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 4.767 5.7095 4.5325 6.053 6.3495 5.5145 4.745 4.9075 5.8425 5.745 3.908 5.8945 4.184 2.789 599.2873672_MZ C40H56O4 Un 1.0 None None None None Putative assignment. Neoxanthin or Violaxanthin 6; 7-Didehydro-5'; 6'-epoxy-5; 5'; 6; 6'-tetrahydro-b; b-carotene-3; 3'; 5-triol; All-trans-neoxanthin; Foliaxanthin; Trolliflor; Trollixanthin None None None 3.524 6.826 2.064 3.526 5.475 4.609 5.4945 4.6565 5.1045 5.34 7.858 4.628 6.521 5.9445 6.0445 6.677 4.1485 601.1625690_MZ C38H66O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C38H66O5 1-Pentadecanoyl-2-arachidonoyl-sn-glycerol; DAG(15:0/20:4); DAG(15:0/20:4n6); DAG(15:0/20:4w6); DAG(35:4); DG(15:0/20:4); DG(15:0/20:4n6); DG(15:0/20:4w6); DG(35:4); Diacylglycerol; Diacylglycerol(15:0/20:4); Diacylglycerol(15:0/20:4n6); Diacylglycerol(15:0/20:4w6); Diacylglycerol(35:4); Diglyceride None None None 6.2755 4.668 6.221 5.454 6.205 5.4135 4.742 3.219 3.159 5.4825 9.156 5.392 6.097 5.079 7.4635 5.199 6.631 601.4476299_MZ C38H66O5 Un 1.0 None None None None Diglyceride with formula C38H66O5 1-Pentadecanoyl-2-arachidonoyl-sn-glycerol; DAG(15:0/20:4); DAG(15:0/20:4n6); DAG(15:0/20:4w6); DAG(35:4); DG(15:0/20:4); DG(15:0/20:4n6); DG(15:0/20:4w6); DG(35:4); Diacylglycerol; Diacylglycerol(15:0/20:4); Diacylglycerol(15:0/20:4n6); Diacylglycerol(15:0/20:4w6); Diacylglycerol(35:4); Diglyceride None None None 5.53 4.863 4.701 4.4975 4.467 2.3595 2.785 3.7895 4.875 2.728 5.755 3.19 2.427 3.0275 5.3155 2.909 4.073 603.2670430_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 3.662 5.046 3.757 3.132 3.361 5.887 4.834 4.647 4.193 3.231 603.2897413_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 5.068 6.101 3.406 6.669 7.881 8.1715 5.592 7.1575 5.3975 5.6025 7.3355 6.883 6.3675 3.092 3.216 6.7515 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 3.418 4.495 4.0465 6.176 8.074 6.599 7.01 7.0445 5.221 6.0895 4.4705 7.238 7.78 4.538 3.877 2.844 6.8935 603.7971918_MZ C16H25N5O16P2_circa Un 1.0 None None None None Provisional assignment. Guanosine diphosphate mannose or GDP-glucose GDP-alpha-D-Glucose; GDP-alpha-delta-Glucose; GDPG; Guanosine 5-pyrophosphate; Guanosine diphosphoglucose; P-alpha-D-Glucopyranosyl ester; P-alpha-delta-Glucopyranosyl ester None None None 4.494 4.758 4.824 6.898 6.1595 5.105 4.278 6.933 6.924 3.141 3.865 604.3214687_MZ C16H25N5O16P2_circa Un 1.0 None None None None Provisional assignment. Guanosine diphosphate mannose or GDP-glucose GDP-alpha-D-Glucose; GDP-alpha-delta-Glucose; GDPG; Guanosine 5-pyrophosphate; Guanosine diphosphoglucose; P-alpha-D-Glucopyranosyl ester; P-alpha-delta-Glucopyranosyl ester None None None 4.112 1.877 1.868 0.285 7.4925 7.23 7.0905 6.3355 3.802 605.2701708_MZ C33H34FeN4O4 Un 1.0 None None None None Putative assignment. Ferricytochrome or Ferrocytochrome 0 None None None 4.9415 5.053 3.57 3.0315 3.789 2.009 3.7535 3.3855 3.977 3.18 5.4125 2.5685 5.39 3.254 605.2893319_MZ C33H34FeN4O4 Un 1.0 None None None None Putative assignment. Ferricytochrome or Ferrocytochrome 0 None None None 5.871 1.493 5.168 6.819 6.927 3.9445 7.6 5.0785 6.0735 4.998 4.259 4.2805 605.2933521_MZ C33H34FeN4O4 Un 1.0 None None None None Putative assignment. Ferricytochrome or Ferrocytochrome 0 None None None 7.925 7.2565 5.8095 7.384 7.924 8.1505 7.674 8.064 6.91 7.836 8.7065 7.3355 8.8815 7.7185 7.484 6.2865 7.9285 605.2977596_MZ C33H34FeN4O4 Un 1.0 None None None None Putative assignment. Ferricytochrome or Ferrocytochrome 0 None None None 6.7945 5.935 4.0465 4.539 5.3315 2.388 5.195 5.9155 5.5105 3.633 8.154 2.7705 2.074 2.01 4.8845 6.3645 6.035 605.2978723_MZ C33H34FeN4O4 Un 1.0 None None None None Putative assignment. Ferricytochrome or Ferrocytochrome 0 None None None 6.267 5.3305 4.067 3.499 6.824 6.3535 4.037 6.21 4.2465 4.628 7.4 4.5095 5.647 4.869 4.607 4.367 6.744 605.2983948_MZ C33H34FeN4O4 Un 1.0 None None None None Putative assignment. Ferricytochrome or Ferrocytochrome 0 None None None 5.568 4.0285 3.6215 1.446 6.859 3.941 4.269 5.199 4.693 3.974 6.9395 2.7725 3.403 1.9515 5.1185 5.167 4.2725 605.3009162_MZ C33H34FeN4O4 Un 1.0 None None None None Putative assignment. Ferricytochrome or Ferrocytochrome 0 None None None 7.774 5.8635 5.0175 6.418 7.41 8.4385 7.349 8.0815 6.8405 7.9125 7.6945 7.3215 8.0395 6.82 7.2735 6.948 7.0495 605.3062571_MZ C33H34FeN4O4 Un 1.0 None None None None Putative assignment. Ferricytochrome or Ferrocytochrome 0 None None None 6.5705 7.8735 6.2575 6.139 7.713 8.905 7.0915 8.198 5.548 6.7795 8.8225 6.9755 7.971 7.7275 6.143 6.404 8.7905 605.3364807_MZ C33H34FeN4O4 Un 1.0 None None None None Putative assignment. Ferricytochrome or Ferrocytochrome 0 None None None 3.895 1.216 3.852 0.047 2.401 8.364 4.397 2.648 5.729 5.2 4.198 1.79 605.4070016_MZ C38H70O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C38H70O5 1-Pentadecanoyl-2-eicosadienoyl-sn-glycerol; DAG(15:0/20:2); DAG(15:0/20:2n6); DAG(15:0/20:2w6); DAG(35:2); DG(15:0/20:2); DG(15:0/20:2n6); DG(15:0/20:2w6); DG(35:2); Diacylglycerol; Diacylglycerol(15:0/20:2); Diacylglycerol(15:0/20:2n6); Diacylglycerol(15:0/20:2w6); Diacylglycerol(35:2); Diglyceride None None None 5.699 5.1895 5.1525 4.612 4.566 2.371 1.908 6.305 5.0185 5.85 3.992 4.6445 4.143 4.18 3.884 3.934 605.4570368_MZ C38H70O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C38H70O5 1-Pentadecanoyl-2-eicosadienoyl-sn-glycerol; DAG(15:0/20:2); DAG(15:0/20:2n6); DAG(15:0/20:2w6); DAG(35:2); DG(15:0/20:2); DG(15:0/20:2n6); DG(15:0/20:2w6); DG(35:2); Diacylglycerol; Diacylglycerol(15:0/20:2); Diacylglycerol(15:0/20:2n6); Diacylglycerol(15:0/20:2w6); Diacylglycerol(35:2); Diglyceride None None None 3.7125 6.486 4.061 2.84 4.146 3.106 2.577 4.353 5.807 5.323 4.01 606.2000544_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 0.218 0.008 3.409 6.933 3.224 4.1525 3.97 3.387 0.8995 3.628 3.0065 2.915 0.858 1.814 2.4095 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 10.1965 10.248 8.553 8.529 10.325 9.5195 9.23 9.9175 9.2315 9.5585 10.0335 9.219 9.438 8.943 10.176 9.788 9.718 607.3076532_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 8.5845 6.6395 4.7225 8.199 7.9175 10.389 7.7595 8.586 7.896 8.7895 9.899 9.538 8.4205 8.882 4.8155 4.2915 10.4205 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 12.1075 11.7455 10.5785 9.281 12.3085 12.579 10.814 12.047 11.399 11.932 12.662 11.656 12.3195 12.513 10.998 11.1395 12.8345 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 10.5925 10.6525 8.0635 9.279 10.384 8.9065 9.1015 10.1115 9.9465 9.742 11.0895 8.637 9.509 8.92 8.8515 10.4135 10.5925 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 7.775 7.9235 6.985 5.3595 8.4475 8.613 7.0685 8.405 7.8735 6.156 9.603 8.187 7.3475 7.428 7.879 6.3305 8.6765 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 7.334 7.504 6.235 4.2755 7.9145 7.966 7.497 7.8045 7.2205 6.0705 8.9835 7.5415 6.8855 6.466 7.642 6.2685 8.055 607.3149421_MZ C37H64O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C37H64O5 1-Myristoyl-2-arachidonoyl-sn-glycerol; DAG(14:0/20:4); DAG(14:0/20:4n6); DAG(14:0/20:4w6); DAG(34:4); DG(14:0/20:4); DG(14:0/20:4n6); DG(14:0/20:4w6); DG(34:4); Diacylglycerol; Diacylglycerol(14:0/20:4); Diacylglycerol(14:0/20:4n6); Diacylglycerol(14:0/20:4w6); Diacylglycerol(34:4); Diglyceride None None None 5.122 7.037 4.132 4.779 4.315 3.386 7.0045 1.667 3.7505 4.004 6.2665 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 5.4475 4.69 2.797 3.548 4.461 4.897 2.6775 2.722 7.2355 2.528 2.902 5.9725 1.794 3.3235 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 7.835 5.724 7.721 5.21 5.985 6.655 6.809 3.952 9.778 2.188 7.598 7.583 609.0208439_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 9.543 9.4295 9.2505 8.392 9.4015 8.582 9.9545 8.795 8.9785 8.752 10.6875 8.614 8.5495 8.685 10.688 9.136 9.295 609.2420208_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 3.892 3.325 2.79 5.893 3.566 2.838 1.646 609.3050029_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 3.15 8.593 8.333 0.886 3.935 8.505 4.045 2.361 7.429 6.887 3.888 4.128 4.1315 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 4.001 6.3285 4.2455 7.139 7.231 7.189 6.817 7.3745 8.2495 7.1395 5.9405 7.1615 7.7755 4.4085 7.344 609.3232003_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 10.284 7.446 6.784 8.3015 8.4715 9.4375 9.427 9.4435 8.504 10.759 10.7515 8.9445 9.6495 10.8275 7.7155 6.7735 11.678 609.3234434_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 11.836 12.077 10.873 10.71 12.199 12.348 11.075 11.929 11.943 11.367 12.2365 12.066 12.0055 11.951 11.3375 11.1565 12.3615 609.3271328_MZ C28H34O15 Un 1.0 None None None None Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857). (2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside None None None 7.3185 6.866 5.353 6.378 7.546 6.284 7.0295 7.2665 5.133 6.412 8.86 5.581 6.7935 7.558 6.698 5.9395 8.336 609.3272717_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 11.26 11.539 10.263 10.2135 11.3885 11.8015 9.9285 11.3175 11.6925 10.5915 11.72 11.6245 11.1265 11.1085 10.6045 10.3835 11.563 609.3281258_MZ C28H34O15 Un 1.0 None None None None Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857). (2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside None None None 2.722 3.202 2.905 1.951 6.449 3.448 4.654 3.7015 2.515 3.169 5.6085 3.4345 4.6045 2.753 4.1095 4.858 609.3293382_MZ C28H34O15 Un 1.0 None None None None Putative assignment. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit. Hesperidin is an abundant and inexpensive by-product of Citrus cultivation and is the major flavonoid in sweet orange and lemon. In young immature oranges it can account for up to 14% of the fresh weight of the fruit due to vitamin C deficiency such as bruising due to capillary fragility were found in early studies to be relieved by crude vitamin C extract but not by purified vitamin C. The bioflavonoids, formerly called "vitamin P", were found to be the essential components in correcting this bruising tendency and improving the permeability and integrity of the capillary lining. These bioflavonoids include hesperidin, citrin, rutin, flavones, flavonols, catechin and quercetin. Of historical importance is the observation that "citrin", a mixture of two flavonoids, eriodictyol and hesperidin, was considered to possess a vitamin-like activity, as early as in 1949. Hesperidin deficiency has since been linked with abnormal capillary leakiness as well as pain in the extremities causing aches, weakness and night leg cramps. Supplemental hesperidin also helps in reducing oedema or excess swelling in the legs due to fluid accumulation. As with other bioflavonoids, hesperidin works best when administered concomitantly with vitamin C. No signs of toxicity have been observed with normal intake of hesperidin. Hesperidin was first discovered in 1827, by Lebreton, but not in a pure state and has been under continuous investigation since then (PMID: 11746857). (2S)-Hesperidin; (S)-(-)-Hesperidin; Atripliside B; Cirantin; Ciratin; Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-a-L-rhamnosyl-D-glucoside) (7CI); Flava; 3'; 5; 7-trihydroxy-4'-methoxy-; 7-(6-O-alpha-L-rhamnosyl-delta-glucoside) (7CI); Hesper bitabs; Hesperetin 7-O-rutinoside; Hesperetin-7-rutinoside; Hesperetin-rutinoside; Hesperidine; Hesperidoside; Hesperitin-7-rhamnoglucoside None None None 7.293 6.872 5.77 4.5415 7.5805 5.496 6.852 6.6795 4.546 6.2205 8.942 5.5215 7.011 7.674 7.1145 5.8335 8.5195 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 7.089 7.578 5.9685 6.923 7.263 7.764 5.7065 7.091 7.549 6.517 7.375 7.6785 7.055 6.8 6.184 6.0775 7.12 610.3592306_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 7.287 1.923 6.112 2.704 4.501 610.3601381_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 8.021 4.904 6.677 2.697 611.3060566_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 6.785 3.0895 4.696 5.735 611.3387170_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 10.8775 10.86 9.586 9.526 11.194 10.1775 9.562 10.601 9.9425 10.5155 11.3235 9.9315 10.9245 11.285 9.932 10.2425 11.4355 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 11.067 10.812 9.6985 9.371 11.626 9.8515 9.8835 10.7355 9.563 10.63 11.751 10.0395 11.3555 11.6725 10.2045 10.0295 11.722 611.3441433_MZ C20H32N6O12S2_circa Un 1.0 None None None None Provisional assignment. Oxidized glutathione is a glutathione dimer formed by a disulfide bond between the cysteine sulfhydryl side chains during the course of being oxidized. glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione to S-D-Lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-Lactoyl-glutathione to glutathione and D-lactate. (2S)-2-azaniumyl-4-{[(1R)-2-{[(2R)-2-[(4S)-4-azaniumyl-4-carboxylatobutanamido]-2-[(carboxylatomethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxylatomethyl)carbamoyl]ethyl]carbamoyl}butanoate; Glutathione disulfide; GSSG; L(-)-Glutathione(oxidized); Oxiglutatione None None None 2.634 1.487 6.532 1.978 2.859 2.96 2.692 4.151 1.779 2.913 4.846 5.244 611.4239896_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 9.277 8.5655 8.656 9.6555 6.829 8.8105 7.7155 8.406 8.792 8.2545 8.548 8.8455 7.9215 10.0505 7.062 7.191 9.7035 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 8.11 7.3175 7.656 8.812 4.315 8.0695 6.7945 7.3355 7.8645 7.1435 5.819 7.8525 6.5335 9.2565 6.907 5.935 8.7445 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 6.535 3.991 4.613 4.231 7.124 613.3383726_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 6.0005 6.783 5.5345 7.249 8.0725 6.4025 5.876 6.0065 6.4975 8.073 5.7715 6.425 7.645 6.278 7.7385 6.063 7.117 614.3119498_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 5.598 6.584 7.238 7.9405 5.0495 6.113 7.126 5.8445 6.311 5.011 6.784 4.7935 5.5 5.5905 6.6745 614.7889727_MZ C37H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C37H70O5 1-Palmitoyl-2-vaccenoyl-sn-glycerol; DAG(16:0/18:1); DAG(16:0/18:1n7); DAG(16:0/18:1w7); DAG(34:1); DG(16:0/18:1); DG(16:0/18:1n7); DG(16:0/18:1w7); DG(34:1); Diacylglycerol; Diacylglycerol(16:0/18:1); Diacylglycerol(16:0/18:1n7); Diacylglycerol(16:0/18:1w7); Diacylglycerol(34:1); Diglyceride None None None 4.518 6.0965 4.645 7.0275 6.372 5.475 4.239 5.687 5.9015 3.9725 3.948 5.3835 615.2682832_MZ C37H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C37H70O5 1-Palmitoyl-2-vaccenoyl-sn-glycerol; DAG(16:0/18:1); DAG(16:0/18:1n7); DAG(16:0/18:1w7); DAG(34:1); DG(16:0/18:1); DG(16:0/18:1n7); DG(16:0/18:1w7); DG(34:1); Diacylglycerol; Diacylglycerol(16:0/18:1); Diacylglycerol(16:0/18:1n7); Diacylglycerol(16:0/18:1w7); Diacylglycerol(34:1); Diglyceride None None None 3.05 5.242 2.693 4.062 4.119 3.877 2.661 615.3166600_MZ C37H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C37H70O5 1-Palmitoyl-2-vaccenoyl-sn-glycerol; DAG(16:0/18:1); DAG(16:0/18:1n7); DAG(16:0/18:1w7); DAG(34:1); DG(16:0/18:1); DG(16:0/18:1n7); DG(16:0/18:1w7); DG(34:1); Diacylglycerol; Diacylglycerol(16:0/18:1); Diacylglycerol(16:0/18:1n7); Diacylglycerol(16:0/18:1w7); Diacylglycerol(34:1); Diglyceride None None None 4.838 3.909 6.73 3.928 4.142 3.997 2.755 5.5635 2.674 4.2785 1.812 4.702 616.2824279_MZ C40H77NO3_circa Un 1.0 None None None None Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides. 0 None None None 5.35 5.261 4.9505 4.6255 5.545 5.9975 4.813 4.953 5.592 4.848 617.2257498_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 3.442 1.981 2.419 3.354 3.14 617.7723427_MZ C40H77NO3_circa Un 1.0 None None None None Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides. 0 None None None 5.053 4.685 6.692 8.3485 2.9765 6.861 5.048 6.158 7.1145 8.722 5.228 4.314 6.6185 619.2542130_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 5.823 5.949 3.535 2.015 3.47 7.1155 5.956 619.2602524_MZ C40H77NO3_circa Un 1.0 None None None None Provisional assignment. Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372). Is key in the biosynthesis of glycosphingolipids and gangliosides. 0 None None None 3.516 2.556 3.1065 4.27 3.5385 4.3275 1.226 2.811 1.309 2.287 1.528 619.2862771_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 5.4435 5.424 5.954 7.842 8.815 5.963 7.3635 6.889 6.972 5.5845 5.428 7.3895 5.714 4.2415 3.4235 7.3895 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 5.345 5.266 3.8255 4.927 4.452 3.3325 4.301 3.9175 5.231 3.6985 6.1295 3.6425 3.458 3.695 5.772 3.5405 4.2775 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 5.191 5.022 3.0705 3.2225 4.655 2.229 6.325 3.3275 4.163 8.882 2.596 2.894 6.269 2.565 3.3785 619.7550224_MZ C15H22N5O16P3_circa Un 1.0 None None None None Provisional assignment. ADP-ribose 1"-2" cyclic phosphate is a cyclic phosphate nucleotide that arises from tRNA processing. In eukaryotic cells, pre-tRNAs spliced by a pathway that produces a 3',5'-phosphodiester, 2'-phosphomonoester linkage contain a 2'-phosphate group adjacent to the tRNA anticodon. This 2'-phosphate is transferred to NAD to give adenosine diphosphate (ADP)-ribose 1", 2"-cyclic phosphate (Appr>p), which is subsequently metabolized to ADP-ribose 1'-phosphate (Appr-1'p). The latter reaction is catalyzed by a cyclic phosphodiesterase (CPDase). (PMID: 9148938). One molecule of ADP-ribose 1",2"-cyclic phosphate (Appr>p) is formed during each of the approximately 500 000 tRNA splicing events. Adenosine diphosphate ribose 1"-2" cyclic phosphate; ADP Ribose 1''; 2''-phosphate; ADP-Ribose 1 ; 2 -cyclic phosphate; ADP-Ribose 1' ; 2' -cyclic phosphate None None None 5.065 4.091 1.797 6.055 4.5355 619.7875972_MZ C15H22N5O16P3_circa Un 1.0 None None None None Provisional assignment. ADP-ribose 1"-2" cyclic phosphate is a cyclic phosphate nucleotide that arises from tRNA processing. In eukaryotic cells, pre-tRNAs spliced by a pathway that produces a 3',5'-phosphodiester, 2'-phosphomonoester linkage contain a 2'-phosphate group adjacent to the tRNA anticodon. This 2'-phosphate is transferred to NAD to give adenosine diphosphate (ADP)-ribose 1", 2"-cyclic phosphate (Appr>p), which is subsequently metabolized to ADP-ribose 1'-phosphate (Appr-1'p). The latter reaction is catalyzed by a cyclic phosphodiesterase (CPDase). (PMID: 9148938). One molecule of ADP-ribose 1",2"-cyclic phosphate (Appr>p) is formed during each of the approximately 500 000 tRNA splicing events. Adenosine diphosphate ribose 1"-2" cyclic phosphate; ADP Ribose 1''; 2''-phosphate; ADP-Ribose 1 ; 2 -cyclic phosphate; ADP-Ribose 1' ; 2' -cyclic phosphate None None None 5.7185 5.892 6.499 5.39 3.563 6.352 5.539 7.654 5.978 5.0945 4.029 7.109 621.2292338_MZ C39H74O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H74O5 1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride None None None 5.968 3.603 8.8095 6.7 5.564 621.2746736_MZ C39H74O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H74O5 1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride None None None 5.118 3.707 5.7 4.3815 2.726 2.852 5.586 4.2285 3.67 5.788 1.574 4.988 621.2971858_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 7.411 7.372 7.639 7.48 9.248 9.9525 9.3665 10.0595 7.107 8.7935 9.477 9.7855 10.5765 8.936 8.3545 7.9715 10.4465 621.3900654_MZ C39H74O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C39H74O5 1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride None None None 4.6885 4.6905 3.3035 3.3665 3.438 3.355 2.679 3.266 4.244 2.7375 5.031 2.227 2.694 2.4115 5.271 2.8335 4.275 621.4012847_MZ C39H74O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C39H74O5 1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride None None None 6.424 7.581 6.7885 5.7635 2.81 2.736 7.631 4.051 4.717 4.756 3.1485 2.378 5.593 2.5035 621.5077016_MZ C39H74O5 Un 1.0 None None None None 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 7.019 6.2955 2.061 9.301 621.7242650_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 3.321 7.841 3.95 5.388 622.2776692_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 5.774 4.8405 5.692 5.6055 7.0465 6.3065 3.745 6.9355 5.431 9.1405 4.746 7.613 4.0125 6.247 4.0885 7.035 622.2924175_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 7.7355 6.6175 7.8085 4.799 8.9995 9.5145 8.8245 9.1205 7.326 9.153 9.276 8.548 10.094 9.8 8.085 7.4455 10.011 623.1282154_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 9.049 5.881 8.3815 8.162 6.7065 8.76 7.354 6.8915 9.781 8.315 4.1495 8.9875 8.8135 9.658 5.888 7.589 9.5635 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 3.7405 5.374 6.342 5.641 6.306 7.606 5.865 5.577 3.818 4.234 4.915 4.632 4.988 3.9885 623.2915091_MZ C39H74O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H74O5 1-Myristoyl-2-erucoyl-sn-glycerol; DAG(14:0/22:1); DAG(14:0/22:1n9); DAG(14:0/22:1w9); DAG(36:1); DG(14:0/22:1); DG(14:0/22:1n9); DG(14:0/22:1w9); DG(36:1); Diacylglycerol; Diacylglycerol(14:0/22:1); Diacylglycerol(14:0/22:1n9); Diacylglycerol(14:0/22:1w9); Diacylglycerol(36:1); Diglyceride None None None 6.0335 2.471 2.8715 7.337 5.351 3.293 2.744 6.4785 2.457 4.7865 5.9365 1.966 6.5295 625.1609366_MZ C39H60O5_circa Un 1.0 None None None None Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride None None None 8.711 8.818 7.2295 7.4295 8.6215 7.4445 6.6745 5.0155 5.751 7.1415 10.4115 7.5685 8.423 7.8525 8.6175 6.587 8.5795 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 4.069 5.479 6.367 7.603 6.663 7.94 7.6495 7.805 5.7275 7.0565 5.7215 7.8655 8.4125 5.6605 7.2195 6.3475 7.434 625.2462932_MZ C39H60O5_circa Un 1.0 None None None None Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride None None None 3.969 6.0225 4.439 6.9485 6.443 5.112 4.352 3.568 625.3138168_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 11.0905 7.199 8.4935 8.015 9.644 10.4055 9.299 9.947 8.2615 10.5355 10.949 8.8815 10.8405 12.253 8.1255 8.882 11.4735 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 6.522 4.371 5.475 8.624 8.566 8.3145 5.7625 6.3305 5.202 6.2475 6.6745 6.851 8.0985 7.7315 1.729 4.493 8.445 626.3087190_MZ C39H60O5_circa Un 1.0 None None None None Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride None None None 5.148 2.291 5.762 5.747 8.258 5.244 4.5505 7.841 7.5145 2.377 6.318 4.4195 2.298 6.38 626.3145045_MZ C39H60O5_circa Un 1.0 None None None None Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride None None None 8.7405 6.239 6.9795 7.429 9.1115 9.1265 7.7355 8.863 7.6045 9.1955 9.8875 6.9245 9.9175 10.517 7.7985 8.021 9.7105 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 3.4145 3.79 5.731 5.743 8.697 626.3164892_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 8.382 8.057 7.635 7.585 10.813 9.477 5.194 6.472 5.937 626.3566890_MZ C39H60O5_circa Un 1.0 None None None None Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride None None None 4.187 4.9795 4.997 4.2745 6.156 3.966 4.9415 4.818 5.393 4.843 4.039 4.501 3.521 4.3665 6.29 4.705 5.023 628.7638175_MZ C39H60O5_circa Un 1.0 None None None None Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride None None None 6.273 5.757 7.084 3.6605 6.732 5.856 6.5095 7.94 4.2605 3.955 5.334 629.2687972_MZ C39H60O5_circa Un 1.0 None None None None Provisional assignment. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of two chains of stearidonic acid at the C-1 and C-2 positions. The stearidonic acid moieties are derived from seed oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Distearidonoyl-rac-glycerol; DAG(18:4/18:4); DAG(18:4n3/18:4n3); DAG(18:4w3/18:4w3); DAG(36:8); DG(18:4/18:4); DG(18:4n3/18:4n3); DG(18:4w3/18:4w3); DG(36:8); Diacylglycerol; Diacylglycerol(18:4/18:4); Diacylglycerol(18:4n3/18:4n3); Diacylglycerol(18:4w3/18:4w3); Diacylglycerol(36:8); Diglyceride None None None 4.142 4.917 6.826 7.476 4.343 4.702 5.972 6.98 3.7105 2.971 4.293 4.54 6.7645 629.4556768_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 3.211 7.916 3.914 7.939 7.564 4.528 3.075 630.3224695_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 9.325 9.948 4.0755 5.6335 9.371 7.105 5.93 4.241 10.3785 9.7235 4.1625 2.97 8.8885 630.7753348_MZ C23H39NO19_circa Un 1.0 None None None None Provisional assignment. 3'-Sialyllactose or 6'-Sialyllactose (2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose None None None 4.2885 5.3185 4.389 7.115 6.756 3.221 5.346 4.4855 6.9425 5.344 5.43 3.151 6.5095 631.2957161_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 10.0235 6.5765 2.819 7.272 5.9325 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 9.4925 8.979 8.4585 7.2765 9.7985 10.3435 8.8715 9.846 9.542 9.235 10.0165 9.725 10.005 9.7225 8.281 8.1905 10.234 631.3055905_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 10.2615 10.1595 9.3845 9.119 11.193 11.2645 9.963 11.051 10.161 10.287 11.9295 10.281 11.9345 11.09 9.8485 10.1115 11.5965 631.3069466_MZ C23H39NO19_circa Un 1.0 None None None None Provisional assignment. 3'-Sialyllactose or 6'-Sialyllactose (2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose None None None 8.372 7.109 7.481 6.8825 9.479 9.4465 8.8935 9.431 6.73 9.32 9.701 7.9785 9.645 9.544 7.637 8.407 10.308 633.2961719_MZ C23H39NO19_circa Un 1.0 None None None None Provisional assignment. 3'-Sialyllactose or 6'-Sialyllactose (2>3')-a-Sialyllactose; (2>3')-alpha-Sialyllactose; 3'-(N-Acetyl-a-neuraminosyl)lactose; 3'-(N-Acetyl-alpha-neuraminosyl)lactose; 3'-a-Sialyllactose; 3'-alpha-Sialyllactose; 3'-Monosialyllactose; 3'-N-Acetylneuraminyl-D-lactose; 3'-N-Acetylneuraminyl-delta-lactose; 3'-Sialyl-D-lactose; 3'-Sialyl-delta-lactose; 3'-Sialyllactose; 32-N-Acetyl-a-neuraminyllactose; 32-N-Acetyl-alpha-neuraminyllactose; a-Neu5Ac-(2>3)-b-D-Gal-(1>4)-D-Glc; A2; 3-Sialyllactose; alpha-Neu5Ac-(2>3)-beta-D-Gal-(1>4)-D-Glc; alpha-Neu5Ac-(2>3)-beta-delta-Gal-(1>4)-delta-Glc; N-Acetylneuraminoyllactose None None None 6.516 5.659 6.136 6.71 6.945 7.4825 7.8985 8.1755 6.292 7.6135 7.653 8.8215 8.5655 7.7455 5.687 6.029 8.6885 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 3.542 1.436 0.947 5.936 9.584 633.3205593_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 9.658 9.0385 8.233 9.423 10.044 9.6505 9.0015 9.911 7.049 9.6045 10.535 8.374 10.4415 10.5895 8.625 8.4845 10.8695 633.3262406_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 2.333 7.473 5.774 5.4695 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 6.8325 4.76 8.106 7.616 7.5105 8.291 7.5145 8.2 7.861 8.0655 7.3795 6.934 8.025 8.2775 6.4145 6.608 9.1205 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 4.02 8.733 7.7565 6.054 3.846 2.202 4.662 8.89 5.209 2.028 3.481 4.1455 4.107 3.694 4.5375 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 3.18 3.727 4.712 3.265 3.0125 2.641 3.488 0.838 3.752 4.7125 1.504 1.736 3.7615 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 2.572 3.3845 4.378 2.517 3.271 635.2612459_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 3.859 5.521 5.854 3.344 5.999 6.5845 6.26 6.33 7.532 4.78 7.2365 6.4575 6.3995 5.386 635.2659575_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 4.421 4.6955 6.133 4.08 6.6865 5.6425 5.7025 4.685 3.6505 5.7485 4.971 6.236 6.02 2.861 635.2701235_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 1.883 4.094 4.486 3.013 3.172 3.934 6.85 4.918 5.347 635.2711125_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 4.7875 4.382 3.041 4.8815 5.464 5.51 3.919 3.231 4.262 635.2805195_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 8.8475 9.9675 7.63 6.8285 9.398 10.183 7.6115 9.606 9.5965 8.365 9.843 9.584 8.992 8.173 8.16 7.2115 9.2275 635.2883854_MZ C39H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H68O5 1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride None None None 2.789 2.374 6.872 1.886 3.401 3.748 1.404 4.7615 4.243 5.27 3.441 5.028 635.3258348_MZ C39H68O5 Un 1.0 None None None None Putative assignment. Diglyceride with formula C39H68O5 1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride None None None 6.9155 6.844 7.018 8.456 8.3905 7.558 5.3845 6.903 6.869 5.837 8.9595 7.5025 8.4555 7.701 5.149 5.8425 8.346 635.3356653_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 6.518 6.136 7.647 5.2835 4.022 6.196 5.861 6.455 11.34 6.6865 0.102 10.1385 5.9335 5.53 6.4215 5.891 636.2561306_MZ C39H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H68O5 1-Myristoyl-2-adrenoyl-sn-glycerol; DAG(14:0/22:4); DAG(14:0/22:4n6); DAG(14:0/22:4w6); DAG(36:4); DG(14:0/22:4); DG(14:0/22:4n6); DG(14:0/22:4w6); DG(36:4); Diacylglycerol; Diacylglycerol(14:0/22:4); Diacylglycerol(14:0/22:4n6); Diacylglycerol(14:0/22:4w6); Diacylglycerol(36:4); Diglyceride None None None 5.444 3.88 8.368 2.473 2.803 4.356 8.57 2.791 5.452 5.452 637.2884947_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 4.275 4.6465 10.43 6.6425 6.072 6.893 9.3525 3.67 3.973 4.4545 9.9115 9.466 3.891 4.201 3.151 4.421 637.2889975_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 9.938 10.058 7.7455 7.218 10.088 10.583 9.1235 10.272 8.7065 9.8335 10.55 9.6655 10.084 10.2845 8.732 8.552 10.7495 637.2925054_MZ C39H70O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H70O5 1-Meadoyl-2-palmitoyl-sn-glycerol; DAG(20:3/16:0); DAG(20:3n9/16:0); DAG(20:3w9/16:0); DAG(36:3); DG(20:3/16:0); DG(20:3n9/16:0); DG(20:3w9/16:0); DG(36:3); Diacylglycerol; Diacylglycerol(20:3/16:0); Diacylglycerol(20:3n9/16:0); Diacylglycerol(20:3w9/16:0); Diacylglycerol(36:3); Diglyceride None None None 6.738 5.119 6.085 5.683 6.4655 7.808 5.2705 6.8175 8.319 6.827 6.245 7.057 6.984 6.806 3.83 4.701 7.7495 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 4.663 1.891 5.7295 5.828 2.5785 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 7.389 0.307 1.5935 5.2355 6.183 0.94 3.749 5.036 7.56 639.2466210_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 4.593 5.792 6.023 5.611 6.457 7.793 6.806 8.087 5.1705 6.199 3.864 6.741 6.9985 3.086 8.0225 7.189 4.395 639.2913362_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 7.3955 6.5555 6.133 7.364 7.874 8.295 8.2245 7.6425 6.206 6.853 7.1585 4.5235 8.66 7.0835 8.4605 6.4555 7.2535 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 10.054 10.339 9.54 9.946 11.7145 11.5265 9.8355 11.0815 9.897 9.988 11.8425 10.2425 11.967 10.9815 10.4535 9.4875 11.3995 639.3039488_MZ C39H72O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H72O5 1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride None None None 4.696 4.0855 5.3665 4.914 5.0755 5.077 5.1475 5.632 7.531 4.257 6.456 2.556 5.814 4.771 5.714 639.3045711_MZ C39H72O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H72O5 1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride None None None 4.925 5.306 2.611 3.1385 6.455 3.075 3.032 3.9545 0.949 8.22 5.971 2.5185 5.805 3.283 6.158 639.3049470_MZ C39H72O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H72O5 1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride None None None 9.605 6.1315 6.916 8.973 9.0315 10.3445 7.779 9.0 8.4315 9.6235 9.5785 8.726 10.098 10.602 7.2175 6.2965 10.3695 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 6.132 7.0035 6.249 9.168 9.343 6.6225 7.9015 9.9 5.2925 7.831 5.9395 10.5545 11.081 5.2465 6.8685 5.324 9.106 639.3227457_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 0.087 5.246 11.164 6.891 6.618 6.693 11.112 5.191 5.125 5.1805 11.8345 9.8895 3.562 2.412 4.824 7.1675 640.2903142_MZ C39H72O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H72O5 1-Oleoyl-2-vaccenoyl-sn-glycerol; DAG(18:1/18:1); DAG(18:1n9/18:1n7); DAG(18:1w9/18:1w7); DAG(36:2); DG(18:1/18:1); DG(18:1n9/18:1n7); DG(18:1w9/18:1w7); DG(36:2); Diacylglycerol; Diacylglycerol(18:1/18:1); Diacylglycerol(18:1n9/18:1n7); Diacylglycerol(18:1w9/18:1w7); Diacylglycerol(36:2); Diglyceride None None None 6.816 6.5595 6.3515 5.4035 7.9095 6.9265 4.525 7.4535 5.856 1.9955 9.959 5.3095 8.2435 4.6165 6.847 5.2035 4.9185 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 9.28 9.637 9.942 10.5285 10.2515 9.8915 8.3 9.85 9.227 7.944 11.1415 9.612 11.1575 10.0235 9.6745 9.223 9.9825 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 12.291 11.607 11.2225 11.5225 12.732 12.3085 10.8085 11.934 11.216 11.5765 13.1735 11.6415 12.9765 12.8485 11.912 11.1405 12.6545 641.7361201_MZ C30H49N3O10S_circa Un 1.0 None None None None Provisional assignment. S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione 9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2) None None None 5.941 6.588 5.1225 5.7655 7.433 8.2985 5.7625 7.487 7.651 6.387 5.0395 5.9545 5.364 642.2324534_MZ C30H49N3O10S Un 1.0 None None None None Putative assignment. S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione 9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2) None None None 5.041 3.434 5.776 6.0635 7.2905 5.2325 5.477 6.454 5.351 4.6315 1.694 5.106 3.403 642.3033260_MZ C30H49N3O10S Un 1.0 None None None None S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione 9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2) None None None 5.2055 6.4575 5.392 5.567 7.4575 4.5485 4.91 6.844 2.973 3.237 10.2415 4.4475 8.5845 4.6285 6.4905 4.7355 8.322 642.3035096_MZ C30H49N3O10S Un 1.0 None None None None S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione 9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2) None None None 12.245 12.1785 11.772 12.516 13.053 12.4485 10.9735 12.3565 11.437 11.596 13.621 11.54 13.6145 13.189 11.7085 11.414 12.5215 642.3966709_MZ C30H49N3O10S Un 1.0 None None None None Putative assignment. S-(11-hydroxy-9-deoxy-delta12-PGD2)-glutathione or S-(9-hydroxy-PGA1)-glutathione or S-(PGA1)-glutathione 9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(; 2) None None None 6.5245 8.072 4.832 4.7345 4.872 3.104 4.579 6.64 6.5705 3.887 7.906 1.714 6.686 3.609 5.682 643.2856845_MZ C39H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H76O5 1-Palmitoyl-2-arachidonyl-sn-glycerol; DAG(16:0/20:0); DAG(36:0); DG(16:0/20:0); DG(36:0); Diacylglycerol; Diacylglycerol(16:0/20:0); Diacylglycerol(36:0); Diglyceride None None None 5.1835 6.7515 8.6485 4.356 6.705 7.2485 4.231 4.376 8.1605 3.818 643.2866747_MZ C39H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H76O5 1-Palmitoyl-2-arachidonyl-sn-glycerol; DAG(16:0/20:0); DAG(36:0); DG(16:0/20:0); DG(36:0); Diacylglycerol; Diacylglycerol(16:0/20:0); Diacylglycerol(36:0); Diglyceride None None None 4.188 8.319 7.6915 0.073 3.418 6.2855 7.572 4.41 643.3097677_MZ C39H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C39H76O5 1-Palmitoyl-2-arachidonyl-sn-glycerol; DAG(16:0/20:0); DAG(36:0); DG(16:0/20:0); DG(36:0); Diacylglycerol; Diacylglycerol(16:0/20:0); Diacylglycerol(36:0); Diglyceride None None None 7.753 4.679 4.315 4.907 3.242 6.6305 7.638 4.284 4.142 3.583 5.0585 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 10.2525 8.926 9.085 9.2245 10.668 10.069 9.2775 10.1545 7.603 9.782 11.0835 9.1095 11.58 11.047 9.8235 9.487 10.928 643.3298700_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 7.425 6.9205 7.6475 8.085 8.6525 7.1125 6.458 7.725 7.178 7.3685 9.4015 6.2085 9.7185 8.845 7.629 6.8605 8.8695 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 10.1585 11.4075 10.5435 11.53 12.3535 9.9465 9.622 11.2045 8.8465 9.601 12.9605 7.9625 13.0375 10.853 10.898 10.8535 11.01 644.3202302_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 8.556 6.9435 6.9775 7.2105 8.442 7.9075 6.3685 7.718 6.156 6.9795 9.322 6.8875 9.1115 8.16 6.9685 6.563 7.992 646.1282836_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 2.82 7.016 6.558 5.557 5.296 5.5295 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 9.2235 9.6105 6.763 9.07 9.772 9.738 8.4505 9.7895 7.034 9.138 10.3465 8.5295 9.783 8.6165 8.112 7.6265 9.9785 646.4272267_MZ C35H70NO7P Un 1.0 None None None None Putative assignment. Phosphatidylethanolamine with formula C35H70NO7P 1-Myristoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(14:0/16:0); GPEtn(30:0); PE(14:0/16:0); PE(30:0); Phophatidylethanolamine(14:0/16:0); Phophatidylethanolamine(30:0) None None None 8.0425 9.433 5.644 7.062 5.713 6.739 6.96 7.187 8.6305 5.403 7.3245 4.1 5.25 3.598 7.299 3.925 8.533 648.3256323_MZ C45H76O2_circa Un 1.0 None None None None Provisional assignment. Cholesteryl linoleic acid is a cholesteryl ester. A cholesteryl ester is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). Cholesteryl linoleate is contained in low density lipoprotein and atherosclerotic lesions. The oxidation products of cholesteryl linoleate may cause chronic inflammatory processes. (PMID 9684755, 11950694). 1-Linoleoyl-cholesterol; 18:2(9Z; 12Z) Cholesterol ester; CE(18:2); CE(18:2/0:0); CE(18:2n6/0:0); CE(18:2w6/0:0); Cholest-5-en-3beta-yl (9Z; 12Z-octadecadienoate; Cholest-5-en-3beta-yl (9Z; 12Z-octadecadienoate); Cholest-5-en-3beta-yl (9Z; 12Z-octadecadienoic acid; Cholesterol 1-(9Z; 12Z-octadecadienoate; Cholesterol 1-(9Z; 12Z-octadecadienoate); Cholesterol 1-(9Z; 12Z-octadecadienoic acid; Cholesterol 1-(9Z; 12Z-octadecadienoic acid); Cholesterol 1-linoleoate; Cholesterol 1-linoleoic acid; Cholesterol Ester(18:2); Cholesterol Ester(18:2/0:0); Cholesterol Ester(18:2n6/0:0); Cholesterol Ester(18:2w6/0:0); Cholesteryl 1-(9Z; 12Z-octadecadienoate; Cholesteryl 1-(9Z; 12Z-octadecadienoate); Cholesteryl 1-(9Z; 12Z-octadecadienoic acid; Cholesteryl 1-(9Z; 12Z-octadecadienoic acid); Cholesteryl 1-linoleoate; Cholesteryl 1-linoleoic acid None None None 5.684 7.413 3.484 9.308 4.853 5.745 6.177 4.361 9.5995 7.074 8.022 6.451 3.3095 648.8277813_MZ C35H75N2O6P_circa Un 1.0 None None None None Provisional assignment. Sphingomyelin (d18:0/12:0) or SM(d18:0/12:0) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SPH has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2 - an enzyme that breaks down sphingomyelin into ceramide has been found to localise exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme Sphingomyelinase, which causes the accumulation of Sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase. C12 Sphingomyelin; N-(Dodecanoyl)-sphing-4-enine-1-phosphocholine; Sphingomyelin; Sphingomyelin (d18:0/12:0) None None None 7.008 8.079 2.5515 4.5905 5.001 8.6785 6.908 7.279 5.963 4.726 649.2691024_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 5.338 9.427 5.545 8.493 4.803 2.929 649.3467744_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 0.636 4.4625 4.2 649.4439759_MZ C35H75N2O6P Un 1.0 None None None None Putative assignment. Sphingomyelin (d18:0/12:0) or SM(d18:0/12:0) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SPH has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2 - an enzyme that breaks down sphingomyelin into ceramide has been found to localise exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme Sphingomyelinase, which causes the accumulation of Sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase. C12 Sphingomyelin; N-(Dodecanoyl)-sphing-4-enine-1-phosphocholine; Sphingomyelin; Sphingomyelin (d18:0/12:0) None None None 4.7975 5.388 1.039 4.24 2.238 3.353 3.995 4.108 1.724 6.537 2.466 3.638 3.247 650.4589947_MZ C33H62NO8P Un 1.0 None None None None PE(14:1(9Z)/14:1(9Z)) is a phosphatidylethanolamine (PE or GPEtn). It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PE(14:1(9Z)/14:1(9Z)), in particular, consists of two chains of myristoleic acid at the C-1 and C-2 positions. The myristoleic acid moieties are derived from milk fats. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS. 1; 2-Dimyristoleoyl-rac-glycero-3-phosphoethanolamine; GPEtn(14:1/14:1); GPEtn(14:1n5/14:1n5); GPEtn(14:1w5/14:1w5); GPEtn(28:2); PE(14:1/14:1); PE(14:1n5/14:1n5); PE(14:1w5/14:1w5); PE(28:2); Phophatidylethanolamine(14:1/14:1); Phophatidylethanolamine(14:1n5/14:1n5); Phophatidylethanolamine(14:1w5/14:1w5); Phophatidylethanolamine(28:2) None None None 5.958 7.6005 4.58 5.175 3.112 5.8455 5.088 5.7325 7.423 4.793 7.4255 4.65 3.4315 6.463 6.914 5.449 5.929 651.2680138_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 2.978 2.172 3.746 3.9395 2.719 2.005 651.3027904_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 4.8895 6.215 6.255 9.199 8.6345 5.9555 7.6675 7.9295 7.045 7.0315 6.6625 7.765 8.073 6.26 4.961 6.602 7.7975 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 5.388 4.464 7.8515 9.472 6.451 7.1755 9.205 5.095 6.638 6.5745 7.6995 9.766 5.236 5.04 3.925 7.056 651.3553614_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 8.764 9.693 7.189 8.04 9.6155 9.792 8.781 11.524 8.164 8.9 10.1775 11.5005 10.1385 9.281 8.2365 7.512 10.0445 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 5.756 6.961 4.4615 6.8535 8.3695 8.215 7.9955 6.081 5.595 4.822 4.5725 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 4.841 5.589 3.1075 6.089 6.6785 6.9825 6.7575 5.201 4.708 4.461 4.1895 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 8.003 8.7415 6.747 7.085 8.34 9.029 6.9815 8.725 7.963 7.335 8.7635 8.4205 8.123 6.5945 5.563 5.8815 8.022 653.2969584_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 2.902 4.809 3.378 4.3745 4.0785 5.336 4.938 3.42 4.194 3.913 653.4748555_MZ C40H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C40H76O5 1-Pentadecanoyl-2-erucoyl-sn-glycerol; DAG(15:0/22:1); DAG(15:0/22:1n9); DAG(15:0/22:1w9); DAG(37:1); DG(15:0/22:1); DG(15:0/22:1n9); DG(15:0/22:1w9); DG(37:1); Diacylglycerol; Diacylglycerol(15:0/22:1); Diacylglycerol(15:0/22:1n9); Diacylglycerol(15:0/22:1w9); Diacylglycerol(37:1); Diglyceride None None None 4.613 5.695 3.6845 3.414 4.075 3.173 3.208 4.7575 2.434 4.8355 3.812 1.825 6.001 2.324 4.168 655.2189768_MZ C40H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C40H76O5 1-Pentadecanoyl-2-erucoyl-sn-glycerol; DAG(15:0/22:1); DAG(15:0/22:1n9); DAG(15:0/22:1w9); DAG(37:1); DG(15:0/22:1); DG(15:0/22:1n9); DG(15:0/22:1w9); DG(37:1); Diacylglycerol; Diacylglycerol(15:0/22:1); Diacylglycerol(15:0/22:1n9); Diacylglycerol(15:0/22:1w9); Diacylglycerol(37:1); Diglyceride None None None 1.999 5.914 2.016 7.264 3.785 4.413 4.273 5.949 655.2490159_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 8.6985 9.478 7.1165 7.0575 9.4235 9.3935 7.837 9.3325 8.286 8.143 9.701 8.479 8.9465 8.189 8.035 7.6995 9.2795 655.2954848_MZ C40H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C40H76O5 1-Pentadecanoyl-2-erucoyl-sn-glycerol; DAG(15:0/22:1); DAG(15:0/22:1n9); DAG(15:0/22:1w9); DAG(37:1); DG(15:0/22:1); DG(15:0/22:1n9); DG(15:0/22:1w9); DG(37:1); Diacylglycerol; Diacylglycerol(15:0/22:1); Diacylglycerol(15:0/22:1n9); Diacylglycerol(15:0/22:1w9); Diacylglycerol(37:1); Diglyceride None None None 7.7405 6.0175 5.9895 6.328 7.9465 9.376 7.549 8.255 7.3845 8.677 8.4655 7.3915 8.523 9.017 6.761 6.172 9.466 655.3303576_MZ C40H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C40H76O5 1-Pentadecanoyl-2-erucoyl-sn-glycerol; DAG(15:0/22:1); DAG(15:0/22:1n9); DAG(15:0/22:1w9); DAG(37:1); DG(15:0/22:1); DG(15:0/22:1n9); DG(15:0/22:1w9); DG(37:1); Diacylglycerol; Diacylglycerol(15:0/22:1); Diacylglycerol(15:0/22:1n9); Diacylglycerol(15:0/22:1w9); Diacylglycerol(37:1); Diglyceride None None None 8.48 5.241 6.225 3.601 5.827 4.084 5.6625 3.963 6.362 7.5965 3.901 3.426 656.2577844_MZ C40H76O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C40H76O5 1-Pentadecanoyl-2-erucoyl-sn-glycerol; DAG(15:0/22:1); DAG(15:0/22:1n9); DAG(15:0/22:1w9); DAG(37:1); DG(15:0/22:1); DG(15:0/22:1n9); DG(15:0/22:1w9); DG(37:1); Diacylglycerol; Diacylglycerol(15:0/22:1); Diacylglycerol(15:0/22:1n9); Diacylglycerol(15:0/22:1w9); Diacylglycerol(37:1); Diglyceride None None None 5.728 4.8465 2.629 5.32 657.3022210_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 9.7975 8.8115 8.721 9.123 10.905 11.0885 9.895 10.5415 8.9 10.1025 11.201 10.0495 11.5905 11.262 9.824 9.0945 11.3785 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 9.538 9.115 8.0525 8.6595 11.071 10.433 9.254 10.1265 8.3025 10.0135 11.404 8.696 11.578 11.0955 9.404 8.7535 11.126 658.1004429_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 4.208 4.368 3.0265 2.488 3.6105 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 7.855 6.58 5.8945 6.7635 7.5685 7.836 7.441 6.946 4.763 7.414 8.7885 6.984 9.033 9.054 6.921 6.8875 8.858 659.3223509_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 6.244 5.249 5.471 5.745 8.0535 7.4415 5.391 5.736 3.943 6.6115 8.372 4.7995 8.404 8.2065 6.4435 5.918 7.066 660.7291114_MZ C37H75O7P_circa Un 1.0 None None None None Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers. 2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0) None None None 5.8625 5.055 1.929 3.947 6.804 3.132 4.1615 4.19 4.4745 3.1905 4.296 2.609 4.203 661.2268820_MZ C37H75O7P_circa Un 1.0 None None None None Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers. 2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0) None None None 4.3735 3.96 3.519 5.6765 2.196 2.525 3.918 2.627 661.3066001_MZ C37H75O7P_circa Un 1.0 None None None None Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers. 2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0) None None None 9.2045 6.727 4.323 3.623 6.611 7.8175 5.034 2.6585 4.945 6.747 662.3620998_MZ C37H75O7P_circa Un 1.0 None None None None Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers. 2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0) None None None 0.057 4.624 0.978 9.367 5.7815 3.5025 3.014 7.313 4.648 3.715 6.046 7.4675 8.2145 4.608 3.628 1.978 6.752 662.3699043_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 0.9385 1.786 2.673 5.04 3.5785 1.55 2.214 5.723 2.754 2.165 7.818 5.058 0.46 1.6295 3.8075 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 9.8385 5.35 7.2505 6.516 8.142 10.314 5.4275 8.003 8.465 7.2275 8.221 8.573 6.1995 5.829 7.433 663.2263341_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 0.956 4.439 3.613 1.4445 2.1515 4.055 1.704 2.327 3.697 3.997 663.2403163_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 8.9005 8.092 4.941 6.993 9.397 4.7445 7.053 6.97 6.1775 7.2005 7.578 1.974 4.584 5.8125 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 6.941 6.123 3.062 7.672 6.199 5.234 3.56 6.197 8.552 4.481 663.2856627_MZ C37H75O7P_circa Un 1.0 None None None None Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers. 2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0) None None None 7.3795 7.184 5.457 5.193 6.113 7.339 5.2565 6.568 663.3214925_MZ C37H75O7P_circa Un 1.0 None None None None Provisional assignment. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is an intermediate in ether lipid metabolism. 2-octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate is converted from 1-octadecyl-glycerone-3-phosphate via 1-acylglycerol-3-phosphate O-acyltransferase. (EC: 2.3.1.51). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked bilayers. 2-Octadecanoyl-1-hexadecyl-sn-glycero-3-phosphate; PA(O-16:0/18:0) None None None 8.048 0.577 2.154 5.772 3.736 3.731 4.795 7.989 664.1161234_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 5.074 5.749 3.5015 3.397 4.3115 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 6.943 7.2445 6.906 6.6845 5.606 5.9545 6.729 6.551 6.9955 5.976 7.477 6.5535 5.8785 6.671 7.8445 6.16 6.9005 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 4.398 4.441 6.8865 6.616 3.091 665.3003996_MZ C24H42O21 Un 1.0 None None None None Putative assignment. Glycogen or Maltotetraose or Stachyose Animal starch; Glycogen; Liver starch; Lyoglycogen; Phytoglycogen None None None 8.4575 4.6975 4.996 2.081 4.239 5.299 6.369 3.841 6.178 5.954 665.3198598_MZ C24H42O21 Un 1.0 None None None None Putative assignment. Glycogen or Maltotetraose or Stachyose Animal starch; Glycogen; Liver starch; Lyoglycogen; Phytoglycogen None None None 5.342 3.018 5.545 3.176 4.796 4.934 3.16 3.233 3.538 5.455 666.2820447_MZ C42H82O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride (15:0/24:0/0:0) or Diglyceride (24:0/15:0/0:0) 1-Pentadecanoyl-2-lignoceroyl-sn-glycerol; DAG(15:0/24:0); DAG(39:0); DG(15:0/24:0); DG(39:0); Diacylglycerol; Diacylglycerol(15:0/24:0); Diacylglycerol(39:0); Diglyceride None None None 2.427 3.7135 3.907 6.203 8.194 6.458 4.1655 7.446 3.8135 666.3061254_MZ C42H82O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride (15:0/24:0/0:0) or Diglyceride (24:0/15:0/0:0) 1-Pentadecanoyl-2-lignoceroyl-sn-glycerol; DAG(15:0/24:0); DAG(39:0); DG(15:0/24:0); DG(39:0); Diacylglycerol; Diacylglycerol(15:0/24:0); Diacylglycerol(39:0); Diglyceride None None None 5.7995 7.434 6.1125 6.597 7.7105 6.6625 7.234 8.2805 3.778 6.8095 9.484 6.6725 9.5745 8.3815 7.463 7.044 8.775 667.2655184_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 2.717 4.087 3.521 2.902 4.019 667.2906164_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 4.623 3.706 3.7035 3.7055 2.706 3.961 4.372 5.504 4.326 667.2950285_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 4.806 4.417 3.49 1.5385 2.175 667.3938896_MZ C42H83NO3_circa Un 1.0 None None None None Provisional assignment. N-Lignoceroylsphingosine or Ceramide (d18:1/24:0) or Ceramide (d18:0/24:1(15Z)) C24-Ceramide; D-Erythro-1; 3-Dihydroxy-2-tetracosanoylamido-trans-4-octadecene; Lobophytamide L5; N-Lignoceroylsphingosine; N-Tetracosanoyl C18-sphingosine None None None 7.2645 7.798 4.0795 4.793 3.6405 4.206 5.094 6.546 6.5365 4.25 6.4305 3.341 3.556 6.792 5.894 669.2547807_MZ C41H78O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C41H78O5 1-Myristoyl-2-nervonoyl-sn-glycerol; DAG(14:0/24:1); DAG(14:0/24:1n9); DAG(14:0/24:1w9); DAG(38:1); DG(14:0/24:1); DG(14:0/24:1n9); DG(14:0/24:1w9); DG(38:1); Diacylglycerol; Diacylglycerol(14:0/24:1); Diacylglycerol(14:0/24:1n9); Diacylglycerol(14:0/24:1w9); Diacylglycerol(38:1); Diglyceride None None None 4.728 4.794 6.015 6.121 6.906 5.99 6.98 5.214 5.4005 5.4345 6.4195 4.5975 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 4.92 5.8775 5.098 5.0675 4.702 4.1915 4.803 4.829 5.597 4.811 6.3445 4.807 4.2435 5.0575 6.5645 4.985 5.058 671.2760805_MZ C45H80O2_circa Un 1.0 None None None None Provisional assignment. CE(18:0) is a cholesterol fatty acid ester or simply a cholesterol ester (CE). Cholesterol esters are cholesterol molecules with long-chain fatty acids linked to the hydroxyl group. They are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesterol esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesterol esters tend to contain relatively high proportions of C18 fatty acids. Cholesterol esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesterol esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesterol esters in high-density lipoproteins (HDL) are synthesized largely by transfer of fatty acids to cholesterol from position sn-2 (or C-2) of phosphatidylcholine catalyzed by the enzyme lecithin cholesterol acyl transferase (LCAT). The enzyme also promotes the transfer of cholesterol from cells to HDL. As cholesterol esters accumulate in the lipoprotein core, cholesterol is removed from its surface thus promoting the flow of cholesterol from cell membranes into HDL. This in turn leads to morphological changes in HDL, which grow and become spherical. Subsequently, cholesterol esters are transferred to the other lipoprotein fractions LDL and VLDL, a reaction catalyzed by cholesteryl ester transfer protein. Another enzyme, acyl-CoA:cholesterol acyltransferase (ACAT) synthesizes cholesterol esters from CoA esters of fatty acids and cholesterol. Cholesterol ester hydrolases liberate cholesterol and free fatty acids when required for membrane and lipoprotein formation, and they also provide cholesterol for hormone synthesis in adrenal cells. 1-Stearoyl-cholesterol; 18:0 Cholesterol ester; CE(18:0); CE(18:0/0:0); Cholesterol 1-octadecanoate; Cholesterol 1-octadecanoic acid; Cholesterol 1-stearoate; Cholesterol 1-stearoic acid; Cholesterol Ester(18:0); Cholesterol Ester(18:0/0:0); Cholesteryl 1-octadecanoate; Cholesteryl 1-octadecanoic acid; Cholesteryl 1-stearoate; Cholesteryl 1-stearoic acid None None None 4.071 11.4365 8.9205 8.3905 9.566 0.004 6.615 4.741 9.824 7.1295 9.398 5.6475 11.9535 10.0035 5.076 671.2764768_MZ C45H80O2_circa Un 1.0 None None None None Provisional assignment. CE(18:0) is a cholesterol fatty acid ester or simply a cholesterol ester (CE). Cholesterol esters are cholesterol molecules with long-chain fatty acids linked to the hydroxyl group. They are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesterol esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesterol esters tend to contain relatively high proportions of C18 fatty acids. Cholesterol esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesterol esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesterol esters in high-density lipoproteins (HDL) are synthesized largely by transfer of fatty acids to cholesterol from position sn-2 (or C-2) of phosphatidylcholine catalyzed by the enzyme lecithin cholesterol acyl transferase (LCAT). The enzyme also promotes the transfer of cholesterol from cells to HDL. As cholesterol esters accumulate in the lipoprotein core, cholesterol is removed from its surface thus promoting the flow of cholesterol from cell membranes into HDL. This in turn leads to morphological changes in HDL, which grow and become spherical. Subsequently, cholesterol esters are transferred to the other lipoprotein fractions LDL and VLDL, a reaction catalyzed by cholesteryl ester transfer protein. Another enzyme, acyl-CoA:cholesterol acyltransferase (ACAT) synthesizes cholesterol esters from CoA esters of fatty acids and cholesterol. Cholesterol ester hydrolases liberate cholesterol and free fatty acids when required for membrane and lipoprotein formation, and they also provide cholesterol for hormone synthesis in adrenal cells. 1-Stearoyl-cholesterol; 18:0 Cholesterol ester; CE(18:0); CE(18:0/0:0); Cholesterol 1-octadecanoate; Cholesterol 1-octadecanoic acid; Cholesterol 1-stearoate; Cholesterol 1-stearoic acid; Cholesterol Ester(18:0); Cholesterol Ester(18:0/0:0); Cholesteryl 1-octadecanoate; Cholesteryl 1-octadecanoic acid; Cholesteryl 1-stearoate; Cholesteryl 1-stearoic acid None None None 6.222 6.212 3.559 7.37 2.588 2.274 4.76 4.492 2.861 4.8385 4.8475 671.2873827_MZ C45H80O2_circa Un 1.0 None None None None Provisional assignment. CE(18:0) is a cholesterol fatty acid ester or simply a cholesterol ester (CE). Cholesterol esters are cholesterol molecules with long-chain fatty acids linked to the hydroxyl group. They are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesterol esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesterol esters tend to contain relatively high proportions of C18 fatty acids. Cholesterol esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesterol esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesterol esters in high-density lipoproteins (HDL) are synthesized largely by transfer of fatty acids to cholesterol from position sn-2 (or C-2) of phosphatidylcholine catalyzed by the enzyme lecithin cholesterol acyl transferase (LCAT). The enzyme also promotes the transfer of cholesterol from cells to HDL. As cholesterol esters accumulate in the lipoprotein core, cholesterol is removed from its surface thus promoting the flow of cholesterol from cell membranes into HDL. This in turn leads to morphological changes in HDL, which grow and become spherical. Subsequently, cholesterol esters are transferred to the other lipoprotein fractions LDL and VLDL, a reaction catalyzed by cholesteryl ester transfer protein. Another enzyme, acyl-CoA:cholesterol acyltransferase (ACAT) synthesizes cholesterol esters from CoA esters of fatty acids and cholesterol. Cholesterol ester hydrolases liberate cholesterol and free fatty acids when required for membrane and lipoprotein formation, and they also provide cholesterol for hormone synthesis in adrenal cells. 1-Stearoyl-cholesterol; 18:0 Cholesterol ester; CE(18:0); CE(18:0/0:0); Cholesterol 1-octadecanoate; Cholesterol 1-octadecanoic acid; Cholesterol 1-stearoate; Cholesterol 1-stearoic acid; Cholesterol Ester(18:0); Cholesterol Ester(18:0/0:0); Cholesteryl 1-octadecanoate; Cholesteryl 1-octadecanoic acid; Cholesteryl 1-stearoate; Cholesteryl 1-stearoic acid None None None 6.603 5.6665 6.8655 6.566 7.1765 8.098 6.7015 8.361 5.987 6.2185 8.548 6.573 8.3025 6.405 6.138 5.527 7.773 671.4252736_MZ C45H80O2 Un 1.0 None None None None Putative assignment. CE(18:0) is a cholesterol fatty acid ester or simply a cholesterol ester (CE). Cholesterol esters are cholesterol molecules with long-chain fatty acids linked to the hydroxyl group. They are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesterol esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesterol esters tend to contain relatively high proportions of C18 fatty acids. Cholesterol esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesterol esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesterol esters in high-density lipoproteins (HDL) are synthesized largely by transfer of fatty acids to cholesterol from position sn-2 (or C-2) of phosphatidylcholine catalyzed by the enzyme lecithin cholesterol acyl transferase (LCAT). The enzyme also promotes the transfer of cholesterol from cells to HDL. As cholesterol esters accumulate in the lipoprotein core, cholesterol is removed from its surface thus promoting the flow of cholesterol from cell membranes into HDL. This in turn leads to morphological changes in HDL, which grow and become spherical. Subsequently, cholesterol esters are transferred to the other lipoprotein fractions LDL and VLDL, a reaction catalyzed by cholesteryl ester transfer protein. Another enzyme, acyl-CoA:cholesterol acyltransferase (ACAT) synthesizes cholesterol esters from CoA esters of fatty acids and cholesterol. Cholesterol ester hydrolases liberate cholesterol and free fatty acids when required for membrane and lipoprotein formation, and they also provide cholesterol for hormone synthesis in adrenal cells. 1-Stearoyl-cholesterol; 18:0 Cholesterol ester; CE(18:0); CE(18:0/0:0); Cholesterol 1-octadecanoate; Cholesterol 1-octadecanoic acid; Cholesterol 1-stearoate; Cholesterol 1-stearoic acid; Cholesterol Ester(18:0); Cholesterol Ester(18:0/0:0); Cholesteryl 1-octadecanoate; Cholesteryl 1-octadecanoic acid; Cholesteryl 1-stearoate; Cholesteryl 1-stearoic acid None None None 5.863 6.78 4.5505 4.9815 2.722 4.968 4.827 4.8235 5.761 4.177 6.5135 3.622 3.5485 2.887 6.4185 3.9575 4.715 671.4720622_MZ C45H80O2 Un 1.0 None None None None Putative assignment. CE(18:0) is a cholesterol fatty acid ester or simply a cholesterol ester (CE). Cholesterol esters are cholesterol molecules with long-chain fatty acids linked to the hydroxyl group. They are much less polar than free cholesterol and appear to be the preferred form for transport in plasma and for storage. Cholesterol esters do not contribute to membranes but are packed into intracellular lipid particles or lipoprotein particles. Because of the mechanism of synthesis, plasma cholesterol esters tend to contain relatively high proportions of C18 fatty acids. Cholesterol esters are major constituents of the adrenal glands and they also accumulate in the fatty lesions of atherosclerotic plaques. Cholesterol esters are also major constituents of the lipoprotein particles carried in blood (HDL, LDL, VLDL). The cholesterol esters in high-density lipoproteins (HDL) are synthesized largely by transfer of fatty acids to cholesterol from position sn-2 (or C-2) of phosphatidylcholine catalyzed by the enzyme lecithin cholesterol acyl transferase (LCAT). The enzyme also promotes the transfer of cholesterol from cells to HDL. As cholesterol esters accumulate in the lipoprotein core, cholesterol is removed from its surface thus promoting the flow of cholesterol from cell membranes into HDL. This in turn leads to morphological changes in HDL, which grow and become spherical. Subsequently, cholesterol esters are transferred to the other lipoprotein fractions LDL and VLDL, a reaction catalyzed by cholesteryl ester transfer protein. Another enzyme, acyl-CoA:cholesterol acyltransferase (ACAT) synthesizes cholesterol esters from CoA esters of fatty acids and cholesterol. Cholesterol ester hydrolases liberate cholesterol and free fatty acids when required for membrane and lipoprotein formation, and they also provide cholesterol for hormone synthesis in adrenal cells. 1-Stearoyl-cholesterol; 18:0 Cholesterol ester; CE(18:0); CE(18:0/0:0); Cholesterol 1-octadecanoate; Cholesterol 1-octadecanoic acid; Cholesterol 1-stearoate; Cholesterol 1-stearoic acid; Cholesterol Ester(18:0); Cholesterol Ester(18:0/0:0); Cholesteryl 1-octadecanoate; Cholesteryl 1-octadecanoic acid; Cholesteryl 1-stearoate; Cholesteryl 1-stearoic acid None None None 0.403 1.994 1.499 0.392 2.18 1.3955 0.4765 0.8655 1.615 0.395 0.7205 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 8.31 7.684 6.241 8.412 8.9065 8.4195 6.9835 8.1545 7.2875 7.6305 9.2855 7.3075 9.172 8.9245 7.422 7.514 8.7435 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 7.864 7.95 7.6045 7.225 9.3195 9.2995 7.4075 8.779 7.8725 7.795 9.8815 8.1925 9.9445 9.457 7.9805 6.7415 9.38 673.4218899_MZ C37H71O8P Un 1.0 None None None None Phosphatidic Acid with formula C37H71O8P 1-Hexadecanoyl-2-(11Z-octadecenoyl)-sn-phosphatidic acid; 1-Palmitoyl-2-vaccenoyl-sn-glycero-3-phosphate; PA(16:0/18:1); PA(16:0/18:1n7); PA(16:0/18:1w7); PA(34:1); Phosphatidic acid(16:0/18:1); Phosphatidic acid(16:0/18:1n7); Phosphatidic acid(16:0/18:1w7); Phosphatidic acid(34:1) None None None 5.142 5.978 4.4 3.9635 3.998 2.738 3.314 4.1715 3.055 5.328 2.1335 2.756 5.4565 4.5 673.7330959_MZ C47H78O2 Un 1.0 None None None None Putative assignment. Cholesterol Ester with formula C47H78O2 1-Meadoyl-cholesterol; 20:3(5Z; 8Z; 11Z) Cholesterol ester; CE(20:3); CE(20:3/0:0); CE(20:3n9/0:0); CE(20:3w9/0:0); Cholesterol 1-(5Z; 8Z; 11Z-eicosatrienoate; Cholesterol 1-(5Z; 8Z; 11Z-eicosatrienoate); Cholesterol 1-(5Z; 8Z; 11Z-eicosatrienoic acid; Cholesterol 1-(5Z; 8Z; 11Z-eicosatrienoic acid); Cholesterol 1-meadoate; Cholesterol 1-meadoic acid; Cholesterol Ester(20:3); Cholesterol Ester(20:3/0:0); Cholesterol Ester(20:3n9/0:0); Cholesterol Ester(20:3w9/0:0); Cholesteryl 1-(5Z; 8Z; 11Z-eicosatrienoate; Cholesteryl 1-(5Z; 8Z; 11Z-eicosatrienoate); Cholesteryl 1-(5Z; 8Z; 11Z-eicosatrienoic acid; Cholesteryl 1-(5Z; 8Z; 11Z-eicosatrienoic acid); Cholesteryl 1-meadoate; Cholesteryl 1-meadoic acid None None None 7.6225 5.493 4.166 7.9155 4.9105 4.8555 3.5365 4.09 4.374 5.562 3.802 674.2344543_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 6.0375 3.572 4.867 3.345 7.1485 4.856 5.514 4.904 3.524 5.862 4.574 3.626 675.0817426_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 8.307 8.074 2.581 6.2405 7.194 7.9295 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 7.8705 8.479 6.3955 3.368 2.997 4.301 5.425 4.006 6.354 675.3158489_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 10.2215 9.0585 9.0265 10.1665 11.2895 9.772 9.4765 10.2375 7.492 10.0805 11.9615 8.641 12.2565 11.689 10.1995 9.3925 11.491 676.8354014_MZ C42H58O6_circa Un 1.0 None None None None Provisional assignment. Fucoxanthin is a carotenoid, with formula C40H60O6. It is found as an accessory pigment in the chloroplasts of brown algae and most other heterokonts, giving them a brown or olive-green color. Fucoxanthin absorbs light primarily in the blue-green to yellow-green part of the visible spectrum, peaking at around 510-525 nm by various estimates and absorbing significantly in the range of 450 to 540 nm. -- Wikipedia. 3'-Acetate-(7CI)-6'; 7'-didehydro-5; 6-epoxy-4'; 5; 5'; 6; 7; 8-hexahydro-3; 3'; 5'-trihydroxy-8-oxo-a-carotene; 3'-Acetate-(7CI)-6'; 7'-didehydro-5; 6-epoxy-4'; 5; 5'; 6; 7; 8-hexahydro-3; 3'; 5'-trihydroxy-8-oxo-alpha-carotene; All-trans-Fucoxanthin; Fucoxanthin None None None 7.001 5.79 2.51 8.765 4.9405 5.649 7.306 8.6075 9.114 6.879 7.83 3.081 677.3376017_MZ C42H58O6 Un 1.0 None None None None Putative assignment. Fucoxanthin is a carotenoid, with formula C40H60O6. It is found as an accessory pigment in the chloroplasts of brown algae and most other heterokonts, giving them a brown or olive-green color. Fucoxanthin absorbs light primarily in the blue-green to yellow-green part of the visible spectrum, peaking at around 510-525 nm by various estimates and absorbing significantly in the range of 450 to 540 nm. -- Wikipedia. 3'-Acetate-(7CI)-6'; 7'-didehydro-5; 6-epoxy-4'; 5; 5'; 6; 7; 8-hexahydro-3; 3'; 5'-trihydroxy-8-oxo-a-carotene; 3'-Acetate-(7CI)-6'; 7'-didehydro-5; 6-epoxy-4'; 5; 5'; 6; 7; 8-hexahydro-3; 3'; 5'-trihydroxy-8-oxo-alpha-carotene; All-trans-Fucoxanthin; Fucoxanthin None None None 5.741 3.563 3.619 6.3255 4.337 5.15 6.545 7.839 8.532 6.1775 6.872 679.3069665_MZ C43H84O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C43H84O5 1-Palmitoyl-2-lignoceroyl-sn-glycerol; DAG(16:0/24:0); DAG(40:0); DG(16:0/24:0); DG(40:0); Diacylglycerol; Diacylglycerol(16:0/24:0); Diacylglycerol(40:0); Diglyceride None None None 5.144 5.688 4.042 5.525 6.062 6.529 679.3166067_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 7.21 6.175 4.241 6.698 6.88 6.6595 5.8905 6.84 5.4455 7.089 7.5955 6.056 8.53 8.231 4.8855 4.89 8.039 679.3328324_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 6.4415 4.082 3.703 8.062 7.267 4.8055 7.11 6.78 5.1965 3.677 5.2235 7.593 3.987 7.246 679.8133218_MZ C43H84O5 Un 1.0 None None None None Putative 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 4.722 4.847 3.835 3.703 9.806 5.504 681.2845999_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 8.341 8.707 8.3175 8.595 7.3395 7.138 6.793 7.936 8.613 8.3105 7.024 7.8685 7.393 8.0295 8.698 8.343 7.794 681.7163266_MZ C36H72NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C36H72NO7P 1-Pentadecanoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(15:0/16:0); GPEtn(31:0); PE(15:0/16:0); PE(31:0); Phophatidylethanolamine(15:0/16:0); Phophatidylethanolamine(31:0) None None None 6.205 6.235 5.23 2.262 3.95 682.2142616_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 5.571 5.0455 5.805 3.375 1.072 682.3156111_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 6.442 6.762 2.7955 1.783 5.3735 5.448 5.155 6.3625 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 5.433 5.5065 5.166 3.902 6.102 6.105 5.6 4.411 5.0775 4.262 6.29 4.006 6.1655 5.46 3.231 683.2336710_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 2.244 3.921 4.04 2.0615 3.21 2.658 1.116 0.323 3.853 683.2408211_MZ C43H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C43H68O5 1-Linoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:2/22:6); DAG(18:2n6/22:6n3); DAG(18:2w6/22:6w3); DAG(40:8); DG(18:2/22:6); DG(18:2n6/22:6n3); DG(18:2w6/22:6w3); DG(40:8); Diacylglycerol; Diacylglycerol(18:2/22:6); Diacylglycerol(18:2n6/22:6n3); Diacylglycerol(18:2w6/22:6w3); Diacylglycerol(40:8); Diglyceride None None None 3.038 5.8505 4.385 6.646 2.5215 3.094 5.114 3.766 685.2565539_MZ C43H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C43H68O5 1-Linoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:2/22:6); DAG(18:2n6/22:6n3); DAG(18:2w6/22:6w3); DAG(40:8); DG(18:2/22:6); DG(18:2n6/22:6n3); DG(18:2w6/22:6w3); DG(40:8); Diacylglycerol; Diacylglycerol(18:2/22:6); Diacylglycerol(18:2n6/22:6n3); Diacylglycerol(18:2w6/22:6w3); Diacylglycerol(40:8); Diglyceride None None None 7.8 4.508 6.413 6.8575 6.0985 9.1905 7.897 7.7395 7.536 7.189 7.0145 6.8385 5.869 4.9815 5.873 6.9695 8.414 685.2593548_MZ C43H68O5_circa Un 1.0 None None None None Provisional assignment. Diglyceride with formula C43H68O5 1-Linoleoyl-2-docosahexaenoyl-sn-glycerol; DAG(18:2/22:6); DAG(18:2n6/22:6n3); DAG(18:2w6/22:6w3); DAG(40:8); DG(18:2/22:6); DG(18:2n6/22:6n3); DG(18:2w6/22:6w3); DG(40:8); Diacylglycerol; Diacylglycerol(18:2/22:6); Diacylglycerol(18:2n6/22:6n3); Diacylglycerol(18:2w6/22:6w3); Diacylglycerol(40:8); Diglyceride None None None 3.5985 3.246 5.381 4.877 2.8585 5.132 3.775 5.058 685.2705626_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 2.634 0.169 4.597 3.276 3.2585 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 5.1195 6.165 4.047 7.053 6.5855 7.3265 7.337 5.326 4.28 3.9605 8.074 4.531 6.399 4.361 6.81 3.532 9.0305 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 4.759 6.181 7.147 2.984 4.092 3.28 5.1715 5.143 6.463 1.605 7.4295 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 7.5605 4.6025 6.173 6.757 5.383 7.5835 5.7015 7.1865 7.227 6.3395 4.8875 4.5 7.684 689.2829842_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 8.08 9.2015 6.871 4.96 8.2965 7.3135 8.1305 7.618 5.648 6.8395 8.2495 7.2545 7.138 7.1195 9.197 6.4455 10.6085 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 3.163 4.048 3.585 4.106 7.978 4.2555 3.34 8.5885 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 5.992 6.859 6.117 5.43 2.728 6.998 6.8695 6.806 5.1815 5.38 6.4505 5.645 3.356 6.899 6.3415 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 5.296 6.6325 4.782 5.096 6.755 7.482 4.872 7.331 5.7185 5.3585 7.6735 6.1605 6.624 6.471 6.0005 5.5345 6.795 692.2570364_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 5.6275 6.6085 3.58 7.422 7.3155 6.535 5.724 6.973 4.376 6.329 7.692 5.553 7.514 5.4435 5.3115 5.537 7.456 695.2746665_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 9.047 3.38 2.123 3.724 4.314 3.204 696.3301945_MZ C37H38N4O10_circa Un 1.0 None None None None Provisional assignment. Pentacarboxylporphyrin I is a bile product that arises from the conversion of Pentacarboxylporphyrinogen I to Pentacarboxylporphyrin I by porphyrinogen carboxy-lyase (EC 4.1.1.37). 21H; 23H-Porphinepentacarboxylate; 21H; 23H-Porphinepentacarboxylic acid; 3-(Carboxymethyl)-8; 13; 17-trimethyl-2; 7; 12; 18-Porphinetetrapropionate; 3-(Carboxymethyl)-8; 13; 17-trimethyl-2; 7; 12; 18-Porphinetetrapropionic acid; Pentacarboxylic acid porphyrin I; Pentacarboxyporphyrin I None None None 4.172 7.149 6.166 3.7395 6.3625 5.862 3.278 4.16 5.45 697.4710619_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 5.468 5.2645 4.124 3.287 3.2105 2.6765 3.384 4.071 4.818 3.9365 6.027 3.4495 4.561 4.942 4.2405 4.6305 698.3211249_MZ C29H33N9O12 Un 1.0 None None None None Putative assignment. Pteroyltriglutamic acid is a crystalline conjugate of folic acid containing three molecules of glutamic acid instead of one and having the general properties of a polypeptide. (http://medical-dictionary.thefreedictionary.com/pteropterin). As a measure of enterocyte function, the deconjugation of Pteroylpolyglutamic acid (pteroyl-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamic acid) to folic acid and subsequent active absorption was measured in 19 patients with progressive systemic sclerosis and compared with 14 controls. The absorption step of folic acid was identical in the two groups, while deconjugation of pteroyl-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamic acid was significantly decreased in the patients with progressive systemic sclerosis. This observation suggests a primary epithelial defect of the small intestine in patients with progressive systemic sclerosis. (PMID 3583071). Glutamyl hydrolase cleaves the poly-g-glutamate chain folate and antifolate poly-g-glutamates. Its cellular location is lysosomal with large amts. of the enzyme constitutively secreted. The highest levels of glutamyl hydrolase mRNA in humans is found in the liver and kidney. (PMID: 10598552). N-[N-(N-pteroyl-L-gamma-glutamyl)-L-gamma-glutamyl]-Glutamic acid; Folic acid diglutamate; N-[4-[[(2-Amino-1; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-Glutamic acid; N-[N-[N-[4-[[(2-Amino-1; 4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-.gamma.-glutamyl]-L-.gamma.-glutamyl]- L-Glutamic acid; Pteropterin; Pteroyl-gamma-triglutamic acid; Pteroyl-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamic acid; Pteroyltri-gamma-L-glutamic acid; Pteroyltriglutamic acid None None None 7.504 10.024 5.315 7.985 7.2585 9.2115 7.119 11.454 5.8225 9.8625 8.023 11.026 8.1275 8.485 6.1175 5.0175 7.437 698.3366463_MZ C34H66NO10P Un 1.0 None None None None Putative assignment. PS(14:0/14:0) 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(14:0/14:0), in particular, consists of two chains of myristic acid both at the C-1 position and the C-2 position. The myristic acid moiety is derived from nutmeg and butter. 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-Myristoyl-2-myristoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(14:0/14:0); Phosphatidylserine(28:0); PS(14:0/14:0); PS(28:0); PSer(14:0/14:0); PSer(28:0) None None None 5.9295 6.497 2.756 2.296 2.778 3.838 4.937 2.008 5.9025 700.3941889_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 6.638 1.991 5.047 5.122 5.4135 704.8668411_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 6.032 3.593 7.352 5.42 5.4535 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 4.5935 7.745 6.9915 4.563 705.3316479_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 4.3355 7.369 7.6265 5.515 706.3910784_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 5.965 1.056 3.6225 5.818 4.287 4.89 4.632 4.811 5.26 706.3982752_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 3.204 4.481 5.915 2.9585 3.8065 3.974 4.991 2.162 3.458 4.18 4.522 2.678 3.751 708.3682992_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 7.335 4.972 5.028 7.43 5.842 3.197 5.939 4.572 7.237 7.539 4.221 5.399 9.259 3.227 7.3665 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 8.0475 2.372 9.882 8.514 3.941 9.056 3.756 9.7725 5.0195 7.2485 9.598 9.654 713.4018832_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 11.141 11.218 9.331 4.2155 8.343 6.374 10.2585 3.611 7.132 10.507 10.1175 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 0.164 5.704 2.3735 7.282 3.653 3.236 0.259 3.679 4.432 722.3965351_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 4.828 6.435 4.0755 4.4835 5.302 5.2365 2.7215 5.677 6.392 4.926 3.191 5.3555 723.3201696_MZ C20H26N10O12P2S2_circa Un 1.0 None None None None Provisional assignment. Molybdopterin-AMP is involved in molybdenum cofactor biosynthesis. ATP reacts with molybdopterin to produce molybdopterin-AMP and diphosphate. Molybdopterin-AMP reacts with molybdate to produce molybdenum cofactor, AMP, and H2O. Adenylated molybdopterin None None None 7.92 4.5415 3.924 4.774 4.963 4.1 725.3845920_MZ C41H78NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C41H78NO7P 1-Vaccenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(18:1/18:1); GPEtn(18:1n7/18:1n7); GPEtn(18:1w7/18:1w7); GPEtn(36:2); PE(18:1/18:1); PE(18:1n7/18:1n7); PE(18:1w7/18:1w7); PE(36:2); Phophatidylethanolamine(18:1/18:1); Phophatidylethanolamine(18:1n7/18:1n7); Phophatidylethanolamine(18:1w7/18:1w7); Phophatidylethanolamine(36:2) None None None 6.879 6.5535 5.659 2.613 7.881 7.198 1.739 4.161 1.667 729.4569029_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 6.126 3.681 5.172 7.149 4.826 6.393 8.462 6.654 5.4 5.4705 4.6125 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 5.84 3.668 5.821 3.683 5.2195 5.293 5.692 5.063 4.8585 3.197 5.1935 739.4013814_MZ C41H76NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C41H76NO8P 1-Pentadecanoyl-2-g-linolenoyl-sn-glycero-3-phosphocholine; 1-Pentadecanoyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine; GPCho(15:0/18:3); GPCho(15:0/18:3n6); GPCho(15:0/18:3w6); GPCho(33:3); Lecithin; PC(15:0/18:3); PC(15:0/18:3n6); PC(15:0/18:3w6); PC(33:3); Phosphatidylcholine(15:0/18:3); Phosphatidylcholine(15:0/18:3n6); Phosphatidylcholine(15:0/18:3w6); Phosphatidylcholine(33:3) None None None 4.154 7.01 2.638 8.762 3.8045 4.194 743.0369271_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 7.889 7.701 7.585 6.8905 7.6275 6.9035 8.0305 6.9615 7.312 6.983 8.9715 6.9315 6.8285 7.0725 8.9675 7.304 7.459 745.3585883_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 7.9185 8.158 9.348 5.7605 6.498 6.861 8.6045 8.857 5.11 8.643 10.0655 745.4677891_MZ C43H74NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C43H74NO7P 1-Eicosapentaenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(20:5/18:1); GPEtn(20:5n3/18:1n7); GPEtn(20:5w3/18:1w7); GPEtn(38:6); PE(20:5/18:1); PE(20:5n3/18:1n7); PE(20:5w3/18:1w7); PE(38:6); Phophatidylethanolamine(20:5/18:1); Phophatidylethanolamine(20:5n3/18:1n7); Phophatidylethanolamine(20:5w3/18:1w7); Phophatidylethanolamine(38:6) None None None 3.656 3.647 5.9195 1.8025 5.758 1.7805 4.474 3.803 4.826 6.7765 747.1527633_MZ C42H81NO8_circa Un 1.0 None None None None Provisional assignment. Glucosylceramide (d18:1/18:0) or Galactosylceramide (d18:1/18:0) a-GalCer; alpha-GalCer; Cerebroside; D-Galactosyl-N-acylsphingosine; D-Galactosylceramide; delta-Galactosyl-N-acylsphingosine; delta-Galactosylceramide; Gal-b-Cer; Gal-beta-1-1'Cer; Gal-beta-Cer; Galactocerebroside; Galactosylceramide; GalCer; N-(Octadecanoyl)-1-b-galactosyl-sphing-4-enine; N-(Octadecanoyl)-1-beta-galactosyl-sphing-4-enine None None None 8.2785 3.8525 5.277 6.777 7.4305 8.025 7.2415 6.65 8.4095 7.7435 7.105 7.8505 7.976 8.2945 3.346 6.534 9.9895 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 8.9265 5.947 9.183 7.376 4.976 7.736 7.418 8.9915 5.112 7.179 9.303 10.506 748.3377719_MZ C38H68NO10P Un 1.0 None None None None Putative assignment. Phosphatidylserine with formula C38H68NO10P 1-Myristoyl-2-a-linolenoyl-sn-glycero-3-phosphoserine; 1-Myristoyl-2-alpha-linolenoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(14:0/18:3); Phosphatidylserine(14:0/18:3n3); Phosphatidylserine(14:0/18:3w3); Phosphatidylserine(32:3); PS(14:0/18:3); PS(14:0/18:3n3); PS(14:0/18:3w3); PS(32:3); PSer(14:0/18:3); PSer(14:0/18:3n3); PSer(14:0/18:3w3); PSer(32:3) None None None 11.487 9.696 3.596 9.231 12.562 9.9325 4.851 4.872 6.792 7.869 749.1689097_MZ C42H72NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C42H72NO8P 1-Myristoleoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; GPCho(14:1/20:5); GPCho(14:1n5/20:5n3); GPCho(14:1w5/20:5w3); GPCho(34:6); Lecithin; PC(14:1/20:5); PC(14:1n5/20:5n3); PC(14:1w5/20:5w3); PC(34:6); Phosphatidylcholine(14:1/20:5); Phosphatidylcholine(14:1n5/20:5n3); Phosphatidylcholine(14:1w5/20:5w3); Phosphatidylcholine(34:6) None None None 12.8025 9.9595 11.44 12.0035 9.954 11.025 8.4375 9.061 12.454 10.729 6.09 12.0835 10.7825 12.168 9.7455 9.215 11.9075 750.3172898_MZ C38H73NO11S Un 1.0 None None None None Putative 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]-Tetradecanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-Tetradecanamide; Sulfatide; Sulfatide (d18:1/14:0); [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetradecanamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetradecanamide None None None 8.139 7.991 3.5 4.847 7.301 6.43 6.643 3.368 8.534 750.3522516_MZ C38H73NO11S Un 1.0 None None None None Putative 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]-Tetradecanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-Tetradecanamide; Sulfatide; Sulfatide (d18:1/14:0); [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetradecanamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetradecanamide None None None 11.112 3.737 4.953 4.761 5.98 5.404 752.3323526_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 9.858 5.515 4.111 2.974 3.441 3.215 9.511 756.3953142_MZ C40H72NO10P Un 1.0 None None None None Putative assignment. Phosphatidylserine with formula C40H72NO10P 1-Myristoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoserine; 1-Myristoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(14:0/20:3); Phosphatidylserine(14:0/20:3n6); Phosphatidylserine(14:0/20:3w6); Phosphatidylserine(34:3); PS(14:0/20:3); PS(14:0/20:3n6); PS(14:0/20:3w6); PS(34:3); PSer(14:0/20:3); PSer(14:0/20:3n6); PSer(14:0/20:3w6); PSer(34:3) None None None 5.046 4.627 6.817 7.6055 2.521 8.932 4.715 7.942 5.3985 8.254 3.0005 0.647 4.062 4.656 5.242 758.4116641_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 3.681 4.8945 7.055 5.5125 4.095 8.093 8.454 5.906 4.317 5.12 4.182 3.547 3.506 6.0045 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 5.144 5.582 4.454 4.381 6.127 4.641 4.751 4.617 3.024 759.5054400_MZ C43H86NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C43H86NO7P 1-Arachidonyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(20:0/18:0); GPEtn(38:0); PE(20:0/18:0); PE(38:0); Phophatidylethanolamine(20:0/18:0); Phophatidylethanolamine(38:0) None None None 2.426 7.549 5.068 7.6165 2.545 6.57 5.306 759.5057414_MZ C43H86NO7P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C43H86NO7P 1-Arachidonyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphoethanolamine; GPEtn(20:0/18:0); GPEtn(38:0); PE(20:0/18:0); PE(38:0); Phophatidylethanolamine(20:0/18:0); Phophatidylethanolamine(38:0) None None None 4.7475 3.859 8.875 8.288 8.424 6.335 3.977 3.373 2.594 5.868 4.581 6.558 7.3 763.4644851_MZ C33H42O19_circa Un 1.0 None None None None Provisional assignment. Troxerutin is a rutoside, a naturally occurring flavonoid. Flavonoids are polyphenolic compounds that are present in most fruits and vegetables. Although flavonoids are devoid of classical nutritional value, they are increasingly viewed as beneficial dietary components that act as potential protectors against human diseases such as coronary heart disease, cancers, and inflammatory bowel disease. Troxerutin is a beneficial cofactor in coumarin preparations used for the therapy of chronic venous insufficiency, since has hepatoprotective properties and thus protects the liver from a possible lipid peroxidation caused by coumarin. Oxidative stress might be involved in the upregulation of retinal vascular endothelial growth factor (VEGF) during early diabetes, and it is likely that troxerutin has comparatively effective antioxidant properties; therefore, troxerutin might be a useful treatment for attenuating diabetic retinopathy. Troxerutin offers protection against gamma-radiation-induced micronuclei formation and DNA strand breaks and enhances repair of radiation-induced DNA strand breaks, in addition to anti-erythrocytic, anti-thrombic, fibrinolytic and oedema-protective rheological activity. (PMID: 15601310, 15693708, 16294503, 16311905). 3'; 4'; 7-Tri-O-(b-hydroxyethyl)rutoside; 3'; 4'; 7-Tris(hydroxyethyl)rutin; 3; 5-Dihydroxy-3'; 4'; 7-tris(2-hydroxyethoxy)flavone 3-rutinoside; 3-[6-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranoside]3; 5-dihydroxy-3'; 4'; 7-tris(2-hydroxyethoxy)-Flavone; 3-[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-delta-glucopyranoside]3; 5-dihydroxy-3'; 4'; 7-tris(2-hydroxyethoxy)-Flavone; Factor P-Zyma; Posorutin; Rufen-P4; Ruven; THR; TriHER; Trioxyethylrutin; Tris(hydroxyethyl)rutin; Tris(hydroxyethyl)rutoside; Tris-O-(2-hydroxyethyl)rutin; Tris-O-(b-hydroxyethyl)rutoside; Troxerutine; Vastribil; Veinamitol; Veniten; Venoruton P4; Vitamin P4; Z 6000 None None None 5.4365 3.833 6.916 6.143 5.471 6.68 5.186 5.895 4.6095 5.0905 5.2355 5.227 766.3637512_MZ C21H36N7O16P3S_circa Un 1.0 None None None None Provisional assignment. Coenzyme A (CoA, CoASH, or HSCoA) is a coenzyme, notable for its role in the synthesis and oxidization of fatty acids, and the oxidation of pyruvate in the citric acid cycle. It is adapted from beta-mercaptoethylamine, panthothenate and adenosine triphosphate. Coenzyme A is synthesized in a five-step process from pantothenate and cysteine. In the first step Pantothenate (vitamin B5) is phosphorylated to 4'-phosphopantothenate by the enzyme pantothenate kinase (PanK; CoaA; CoaX)In the second step, a cysteine is added to 4'-phosphopantothenate by the enzyme phosphopantothenoylcysteine synthetase (PPC-DC; CoaB) to form 4'-phospho-N-pantothenoylcysteine (PPC). In the third step, PPC is decarboxylated to 4'-phosphopantetheine by phosphopantothenoylcysteine decarboxylase (CoaC). In the fourth step, 4'-phosphopantetheine is adenylylated to form dephospho-CoA by the enzyme phosphopantetheine adenylyl transferase (CoaD)Finally, dephospho-CoA is phosphorylated using ATP to coenzyme A by the enzyme dephosphocoenzyme A kinase (CoaE). Since coenzyme A is, in chemical terms, a thiol, it can react with carboxylic acids to form thioesters, thus functioning as an acyl group carrier. CoA assists in transferring fatty acids from the cytoplasm to mitochondria. A molecule of coenzyme A carrying an acetyl group is also referred to as acetyl-CoA. When it is not attached to an acyl group, it is usually referred to as 'CoASH' or 'HSCoA'. Coenzyme A is also the source of the phosphopantetheine group that is added as a prosthetic group to proteins such as acyl carrier protein and formyltetrahydrofolate dehydrogenase Acetyl-CoA is an important molecule itself. It is the precursor to HMG CoA, which is a vital component in cholesterol and ketone synthesis. Furthermore, it contributes an acetyl group to choline to produce acetylcholine, in a reaction catalysed by choline acetyltransferase. Its main task is conveying the carbon atoms within the acetyl group to the citric acid cycle to be oxidized for energy production. -- Wikipedia. Acetoacetyl coenzyme A sodium salt; CoA; CoA hydrate; CoA-SH; CoASH; Coenzyme A; Coenzyme A hydrate; Coenzyme A-SH; Coenzyme ASH; Coenzymes A; Depot-Zeel; Propionyl CoA; Propionyl Coenzyme A; S-Propanoate; S-Propanoate CoA; S-Propanoate Coenzyme A; S-Propanoic acid; S-Propionate CoA; S-Propionate Coenzyme A; Zeel; [(2R; 3S; 4R; 5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl 3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2; 2-dimethyl-4-oxobutyl dihydrogen diphosphate None None None 7.596 5.588 6.55 6.864 4.2375 5.059 6.788 3.5865 1.365 7.135 4.46 6.045 4.051 767.2636429_MZ C38H72N2O12_circa Un 1.0 None None None None Provisional assignment. Azithromycin is an azalide, a subclass of macrolide antibiotics. Azithromycin is derived from erythromycin; however, it differs chemically from erythromycin in that a methyl-substituted nitrogen atom is incorporated into the lactone ring, thus making the lactone ring 15-membered. Azithromycin is sold under the brand names Zithromax ("Zmax") and Sumamed, and is one of the world's best-selling antibiotics. Azithromycin is used to treat certain bacterial infections, most often bacteria causing middle ear infections, tonsillitis, throat infections, laryngitis, bronchitis, pneumonia and sinusitis. It is also effective against certain sexually transmitted infectious diseases, such as non-gonococcal urethritis and cervicitis. Azithramycine; Azithromycin; Azithromycin (AIDS Initiative); Azithromycin dihydrate; Azithromycin plus Tumor Necrosis Factor; Azithromycin Sterile; Azithromycine; N; N-Dimethyl-4-amino-benzaldehyde; ZIT; Zithromax None None None 3.934 2.662 4.8805 3.303 4.634 3.338 3.7505 4.477 3.849 4.7495 3.436 768.2565094_MZ C38H72N2O12_circa Un 1.0 None None None None Provisional assignment. Azithromycin is an azalide, a subclass of macrolide antibiotics. Azithromycin is derived from erythromycin; however, it differs chemically from erythromycin in that a methyl-substituted nitrogen atom is incorporated into the lactone ring, thus making the lactone ring 15-membered. Azithromycin is sold under the brand names Zithromax ("Zmax") and Sumamed, and is one of the world's best-selling antibiotics. Azithromycin is used to treat certain bacterial infections, most often bacteria causing middle ear infections, tonsillitis, throat infections, laryngitis, bronchitis, pneumonia and sinusitis. It is also effective against certain sexually transmitted infectious diseases, such as non-gonococcal urethritis and cervicitis. Azithramycine; Azithromycin; Azithromycin (AIDS Initiative); Azithromycin dihydrate; Azithromycin plus Tumor Necrosis Factor; Azithromycin Sterile; Azithromycine; N; N-Dimethyl-4-amino-benzaldehyde; ZIT; Zithromax None None None 4.778 4.677 3.843 4.111 4.196 3.337 6.381 3.033 3.929 6.084 5.014 768.8941577_MZ C42H75O10P_circa Un 1.0 None None None None Provisional 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 7.088 5.674 3.677 5.3845 6.291 7.446 9.369 769.3686687_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 2.347 6.4465 4.755 4.272 3.02 7.371 2.033 769.3974623_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 6.795 3.752 4.397 5.717 6.55 8.723 771.5062988_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 5.5015 3.251 2.553 8.2945 6.769 8.32 4.607 2.792 5.128 6.566 6.8635 773.5215447_MZ C42H79O10P Un 1.0 None None None None Phosphatidylglycerol with formula C42H79O10P 1-Octadecanoyl-2-(9Z; 12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoglycerol; GPG(18:0/18:2); GPG(18:0/18:2n6); GPG(18:0/18:2w6); GPG(36:2); PG(18:0/18:2); PG(18:0/18:2n6); PG(18:0/18:2w6); PG(36:2); Phosphatidylglycerol(18:0/18:2); Phosphatidylglycerol(18:0/18:2n6); Phosphatidylglycerol(18:0/18:2w6); Phosphatidylglycerol(36:2) None None None 3.965 2.042 9.6105 5.066 8.258 4.084 6.655 5.386 775.7064845_MZ C28H44N2O23_circa Un 1.0 None None None None Provisional assignment. Etiocholanolone glucuronide is a natural human metabolite of etiocholanolone generated in the liver by UDP glucuonyltransferase. Etiocholanolone (or 5-isoandrosterone) is a metabolite of testosterone. Classified a ketosteroid, it causes fever, immunostimulation and leukocytosis. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. Hyaluronate; Hyaluronic acid; Hylartil; Hyruan Plus; Luronit; Macronan; Mucoitin; Nutra-HAF; Q 5AQ; Sepracoat; Sepragel Sinus; Sofast; Synvisc None None None 5.771 2.824 4.659 3.196 5.585 5.951 5.3075 7.131 4.123 6.202 6.488 3.573 6.353 776.3662815_MZ C28H44N2O23_circa Un 1.0 None None None None Provisional assignment. Etiocholanolone glucuronide is a natural human metabolite of etiocholanolone generated in the liver by UDP glucuonyltransferase. Etiocholanolone (or 5-isoandrosterone) is a metabolite of testosterone. Classified a ketosteroid, it causes fever, immunostimulation and leukocytosis. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. Hyaluronate; Hyaluronic acid; Hylartil; Hyruan Plus; Luronit; Macronan; Mucoitin; Nutra-HAF; Q 5AQ; Sepracoat; Sepragel Sinus; Sofast; Synvisc None None None 4.878 4.198 4.592 5.078 2.5995 5.697 5.895 6.802 5.1615 6.547 5.02 5.698 4.796 5.097 4.806 778.5697661_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 4.968 4.3815 2.364 3.107 3.446 5.3 7.505 3.29 5.767 5.511 2.522 3.3105 5.726 3.972 4.185 779.4662737_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 2.955 7.1615 3.9255 6.8975 3.594 1.268 5.645 5.434 779.5464960_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 4.5455 4.834 2.527 3.175 6.977 3.306 2.613 2.9815 2.9425 5.722 7.504 6.973 5.166 6.44 7.3755 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 6.5625 4.7985 5.863 3.8 6.038 1.933 4.6315 5.608 5.759 5.9995 5.91 5.5835 3.759 5.336 9.0585 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 7.8405 5.9545 5.739 11.5095 10.436 10.7065 8.0935 3.8905 7.181 3.859 2.0915 9.257 8.205 783.5776987_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 14.949 14.4965 14.4515 13.508 13.3975 14.6105 11.831 14.5225 15.0805 14.001 12.3975 7.926 13.986 15.265 13.105 14.2355 15.6525 783.5779740_MZ C42H74NO10P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylserine with formula C42H74NO10P 1-Palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoserine; Phosphatidylserine(16:0/20:4); Phosphatidylserine(16:0/20:4n6); Phosphatidylserine(16:0/20:4w6); Phosphatidylserine(36:4); PS(16:0/20:4); PS(16:0/20:4n6); PS(16:0/20:4w6); PS(36:4); PSer(16:0/20:4); PSer(16:0/20:4n6); PSer(16:0/20:4w6); PSer(36:4) None None None 6.091 4.537 7.028 10.0655 5.085 4.207 6.237 8.565 4.76 9.044 1.765 6.8755 4.328 6.565 783.5783051_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 6.127 6.5 3.27 7.5455 6.8615 5.0305 7.6955 7.1715 5.007 8.456 7.901 9.199 6.873 10.6405 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 8.84 6.9555 4.83 6.806 8.5375 5.685 5.454 6.3755 8.7835 9.784 8.48 5.4835 6.2765 6.849 10.3585 785.3725999_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 7.0965 6.1155 2.159 5.026 6.1115 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 8.5175 6.195 1.172 11.218 7.6445 10.657 10.567 6.174 5.489 9.426 6.068 9.067 10.043 787.4583137_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 7.817 6.737 7.948 3.852 6.322 4.9275 9.216 3.0895 4.076 7.4125 6.611 5.221 6.39 7.095 787.5372592_MZ C51H96O5 Un 1.0 None None None None Putative assignment. DG(24:1(15Z)/24:1(15Z)/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(24:1(15Z)/24:1(15Z)/0:0), in particular, consists of two chains of nervonic acid at the C-1 and C-2 positions. The nervonic acid moieties are derived from fish oils. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. 1; 2-Dinervonoyl-rac-glycerol; DAG(24:1/24:1); DAG(24:1n9/24:1n9); DAG(24:1w9/24:1w9); DAG(48:2); DG(24:1/24:1); DG(24:1n9/24:1n9); DG(24:1w9/24:1w9); DG(48:2); Diacylglycerol; Diacylglycerol(24:1/24:1); Diacylglycerol(24:1n9/24:1n9); Diacylglycerol(24:1w9/24:1w9); Diacylglycerol(48:2); Diglyceride None None None 7.863 4.44 5.293 5.286 12.7495 8.4865 10.604 6.6575 5.8115 6.69 8.7945 7.715 5.1845 8.7015 9.4835 790.3972718_MZ C45H78NO8P Un 1.0 None None None None Putative assignment. Phosphatidylcholine with formula C45H78NO8P 1-Pentadecanoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine; GPCho(15:0/22:6); GPCho(15:0/22:6n3); GPCho(15:0/22:6w3); GPCho(37:6); Lecithin; PC(15:0/22:6); PC(15:0/22:6n3); PC(15:0/22:6w3); PC(37:6); Phosphatidylcholine(15:0/22:6); Phosphatidylcholine(15:0/22:6n3); Phosphatidylcholine(15:0/22:6w3); Phosphatidylcholine(37:6) None None None 6.519 8.7615 8.904 3.103 4.047 6.433 7.173 4.949 8.9 7.174 9.1475 5.071 5.102 790.9010743_MZ C45H78NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C45H78NO8P 1-Pentadecanoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine; GPCho(15:0/22:6); GPCho(15:0/22:6n3); GPCho(15:0/22:6w3); GPCho(37:6); Lecithin; PC(15:0/22:6); PC(15:0/22:6n3); PC(15:0/22:6w3); PC(37:6); Phosphatidylcholine(15:0/22:6); Phosphatidylcholine(15:0/22:6n3); Phosphatidylcholine(15:0/22:6w3); Phosphatidylcholine(37:6) None None None 5.701 7.7555 7.832 2.937 2.9575 5.447 6.541 4.361 8.3725 5.782 8.342 4.318 795.4979163_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 10.1425 7.432 4.0455 3.92 6.291 12.5535 10.0395 12.0295 5.6815 6.4325 3.431 6.324 6.51 10.672 10.8635 797.5562146_MZ C44H79O10P Un 1.0 None None None None Phosphatidylglycerol with formula C44H79O10P 1-Hexadecanoyl-2-(7Z; 10Z; 13Z; 16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoyl-2-adrenoyl-sn-glycero-3-phosphoglycerol; GPG(16:0/22:4); GPG(16:0/22:4n6); GPG(16:0/22:4w6); GPG(38:4); PG(16:0/22:4); PG(16:0/22:4n6); PG(16:0/22:4w6); PG(38:4); Phosphatidylglycerol(16:0/22:4); Phosphatidylglycerol(16:0/22:4n6); Phosphatidylglycerol(16:0/22:4w6); Phosphatidylglycerol(38:4) None None None 2.825 2.676 7.033 2.254 2.995 3.171 5.559 4.569 5.5625 2.843 6.447 2.131 6.5715 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 5.532 5.067 4.5305 3.137 7.157 8.61 5.941 4.779 6.947 3.482 7.676 4.059 9.0385 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 6.2255 5.0605 4.4635 7.7945 3.425 4.307 2.406 4.521 5.461 5.8895 5.933 5.265 4.504 7.598 5.475 8.0655 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 9.0745 7.139 8.6035 9.638 5.966 7.922 5.601 9.382 10.055 8.1445 7.735 8.9625 8.4235 10.6735 6.7485 9.7155 9.088 801.5518864_MZ C46H76NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C46H76NO8P 1-g-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; 1-gamma-Linolenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine; GPCho(18:3/20:5); GPCho(18:3n6/20:5n3); GPCho(18:3w6/20:5w3); GPCho(38:8); Lecithin; PC(18:3/20:5); PC(18:3n6/20:5n3); PC(18:3w6/20:5w3); PC(38:8); Phosphatidylcholine(18:3/20:5); Phosphatidylcholine(18:3n6/20:5n3); Phosphatidylcholine(18:3w6/20:5w3); Phosphatidylcholine(38:8) None None None 2.8945 5.532 2.742 2.113 3.285 5.376 801.5540490_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 7.4985 5.965 5.8295 4.455 4.447 9.5465 6.038 8.2495 7.195 3.173 6.0835 7.9685 9.8015 6.2455 9.4025 805.5604050_MZ C51H98O6 Un 1.0 None None None None Putative assignment. Triglyceride with formula C51H98O6 1-Palmitoyl-2-myristoyl-3-stearoyl-glycerol; TAG(16:0/14:0/18:0); TAG(48:0); TG(16:0/14:0/18:0); TG(48:0); Tracylglycerol(16:0/14:0/18:0); Tracylglycerol(48:0); Triacylglycerol; Triglyceride None None None 9.976 9.932 9.348 9.0475 8.5485 8.53 8.202 9.0875 9.63 8.4655 8.8725 6.535 8.5685 9.719 9.477 8.964 9.726 807.5015875_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 9.674 7.075 6.2995 1.503 5.849 12.3625 8.7065 11.773 11.515 8.024 7.323 5.298 4.568 8.155 7.2755 10.2805 11.224 811.5253237_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 7.014 8.8805 1.706 3.893 6.5445 811.5262545_MZ C44H73O10P Un 1.0 None None None None Phosphatidylglycerol with formula C44H73O10P 1-(9Z-Hexadecenoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(16:1/22:6); GPG(16:1n7/22:6n3); GPG(16:1w7/22:6w3); GPG(38:7); PG(16:1/22:6); PG(16:1n7/22:6n3); PG(16:1w7/22:6w3); PG(38:7); Phosphatidylglycerol(16:1/22:6); Phosphatidylglycerol(16:1n7/22:6n3); Phosphatidylglycerol(16:1w7/22:6w3); Phosphatidylglycerol(38:7) None None None 5.321 2.699 4.7465 2.911 3.456 4.734 5.0 811.5360652_MZ C44H73O10P Un 1.0 None None None None Phosphatidylglycerol with formula C44H73O10P 1-(9Z-Hexadecenoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(16:1/22:6); GPG(16:1n7/22:6n3); GPG(16:1w7/22:6w3); GPG(38:7); PG(16:1/22:6); PG(16:1n7/22:6n3); PG(16:1w7/22:6w3); PG(38:7); Phosphatidylglycerol(16:1/22:6); Phosphatidylglycerol(16:1n7/22:6n3); Phosphatidylglycerol(16:1w7/22:6w3); Phosphatidylglycerol(38:7) None None None 7.076 5.431 10.089 10.691 3.2025 9.652 8.1065 9.201 6.6905 5.406 10.127 7.1075 9.592 8.935 6.2055 7.463 811.5376156_MZ C44H73O10P Un 1.0 None None None None Phosphatidylglycerol with formula C44H73O10P 1-(9Z-Hexadecenoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(16:1/22:6); GPG(16:1n7/22:6n3); GPG(16:1w7/22:6w3); GPG(38:7); PG(16:1/22:6); PG(16:1n7/22:6n3); PG(16:1w7/22:6w3); PG(38:7); Phosphatidylglycerol(16:1/22:6); Phosphatidylglycerol(16:1n7/22:6n3); Phosphatidylglycerol(16:1w7/22:6w3); Phosphatidylglycerol(38:7) None None None 5.614 4.5675 2.713 7.122 6.006 2.062 2.776 813.5511531_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 8.931 6.2385 6.619 9.775 6.131 7.262 2.2815 8.2305 8.615 5.869 7.9155 8.669 6.702 10.2215 6.535 6.209 9.352 813.5517924_MZ C44H75O10P Un 1.0 None None None None Phosphatidylglycerol with formula C44H75O10P 1-Hexadecanoyl-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(16:0/22:6); GPG(16:0/22:6n3); GPG(16:0/22:6w3); GPG(38:6); PG(16:0/22:6); PG(16:0/22:6n3); PG(16:0/22:6w3); PG(38:6); Phosphatidylglycerol(16:0/22:6); Phosphatidylglycerol(16:0/22:6n3); Phosphatidylglycerol(16:0/22:6w3); Phosphatidylglycerol(38:6) None None None 2.712 5.145 6.796 4.8165 5.3335 6.66 4.111 5.581 4.268 6.4985 3.688 3.793 5.232 813.5524074_MZ C44H75O10P Un 1.0 None None None None Phosphatidylglycerol with formula C44H75O10P 1-Hexadecanoyl-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(16:0/22:6); GPG(16:0/22:6n3); GPG(16:0/22:6w3); GPG(38:6); PG(16:0/22:6); PG(16:0/22:6n3); PG(16:0/22:6w3); PG(38:6); Phosphatidylglycerol(16:0/22:6); Phosphatidylglycerol(16:0/22:6n3); Phosphatidylglycerol(16:0/22:6w3); Phosphatidylglycerol(38:6) None None None 11.24 9.889 10.3805 11.0795 8.5015 9.8715 8.795 9.7005 10.7115 9.98 10.891 11.524 10.362 10.87 9.181 9.5785 11.612 815.5660411_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 3.992 3.084 2.152 5.423 2.676 5.757 815.5673584_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 15.832 15.0505 15.0535 16.009 14.12 15.0155 13.866 15.026 15.318 14.8475 15.7245 15.352 14.686 16.285 13.818 13.958 16.053 815.5676234_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 12.1245 8.692 12.6535 15.4315 5.779 11.437 7.613 12.6585 13.842 12.233 9.4705 15.5685 12.046 13.665 10.951 12.874 7.7265 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 10.853 9.54 10.081 11.7565 7.7425 10.796 8.356 9.974 10.371 10.1295 9.3655 10.647 9.445 11.9755 6.167 8.1915 11.4015 816.5713025_MZ C46H75O10P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylglycerol with formula C46H75O10P 1-(9Z; 12Z-Octadecadienoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Linoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(18:2/22:6); GPG(18:2n6/22:6n3); GPG(18:2w6/22:6w3); GPG(40:8); PG(18:2/22:6); PG(18:2n6/22:6n3); PG(18:2w6/22:6w3); PG(40:8); Phosphatidylglycerol(18:2/22:6); Phosphatidylglycerol(18:2n6/22:6n3); Phosphatidylglycerol(18:2w6/22:6w3); Phosphatidylglycerol(40:8) None None None 3.205 6.401 2.285 2.686 1.017 5.2705 4.8195 817.3092933_MZ C46H75O10P Un 1.0 None None None None Putative 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 4.851 10.081 6.184 7.919 9.708 8.688 817.5212863_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 5.1305 5.724 4.231 5.042 3.648 4.2445 4.27 4.139 4.9525 3.1815 5.3055 4.4245 2.5605 4.577 5.202 4.042 3.9425 817.5739580_MZ C46H75O10P Un 1.0 None None None None Phosphatidylglycerol with formula C46H75O10P 1-(9Z; 12Z-Octadecadienoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Linoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(18:2/22:6); GPG(18:2n6/22:6n3); GPG(18:2w6/22:6w3); GPG(40:8); PG(18:2/22:6); PG(18:2n6/22:6n3); PG(18:2w6/22:6w3); PG(40:8); Phosphatidylglycerol(18:2/22:6); Phosphatidylglycerol(18:2n6/22:6n3); Phosphatidylglycerol(18:2w6/22:6w3); Phosphatidylglycerol(40:8) None None None 2.318 3.3 4.686 6.399 5.043 5.147 3.93 4.709 817.5813606_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 3.878 7.0645 5.147 3.554 0.024 2.944 8.5835 5.027 8.6095 819.5592132_MZ C46H77O10P Un 1.0 None None None None Phosphatidylglycerol with formula C46H77O10P 1-(11Z-Octadecenoyl)-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol); 1-Vaccenoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol; GPG(18:1/22:6); GPG(18:1n7/22:6n3); GPG(18:1w7/22:6w3); GPG(40:7); PG(18:1/22:6); PG(18:1n7/22:6n3); PG(18:1w7/22:6w3); PG(40:7); Phosphatidylglycerol(18:1/22:6); Phosphatidylglycerol(18:1n7/22:6n3); Phosphatidylglycerol(18:1w7/22:6w3); Phosphatidylglycerol(40:7) None None None 3.5115 3.2285 4.219 3.774 3.551 3.417 4.248 4.6545 2.5845 2.945 3.6795 2.424 4.646 825.9180418_MZ C48H76NO8P_circa Un 1.0 None None None None Provisional 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 7.466 8.233 3.944 7.2785 5.8565 826.4179959_MZ C48H76NO8P_circa Un 1.0 None None None None Provisional 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 6.849 8.086 6.739 7.474 828.3264734_MZ C47H72NO8P Un 1.0 None None None None Putative assignment. Phosphatidylethanolamine with formula C47H72NO8P 1-Eicosapentaenoyl-2-docosahexaenoyl-sn-glycero-3-phosphoethanolamine; GPEtn(20:5/22:6); GPEtn(20:5n3/22:6n3); GPEtn(20:5w3/22:6w3); GPEtn(42:11); PE(20:5/22:6); PE(20:5n3/22:6n3); PE(20:5w3/22:6w3); PE(42:11); Phophatidylethanolamine(20:5/22:6); Phophatidylethanolamine(20:5n3/22:6n3); Phophatidylethanolamine(20:5w3/22:6w3); Phophatidylethanolamine(42:11) None None None 4.758 6.4985 3.9935 8.1845 6.258 4.196 3.651 3.958 4.0245 829.5475875_MZ C47H72NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C47H72NO8P 1-Eicosapentaenoyl-2-docosahexaenoyl-sn-glycero-3-phosphoethanolamine; GPEtn(20:5/22:6); GPEtn(20:5n3/22:6n3); GPEtn(20:5w3/22:6w3); GPEtn(42:11); PE(20:5/22:6); PE(20:5n3/22:6n3); PE(20:5w3/22:6w3); PE(42:11); Phophatidylethanolamine(20:5/22:6); Phophatidylethanolamine(20:5n3/22:6n3); Phophatidylethanolamine(20:5w3/22:6w3); Phophatidylethanolamine(42:11) None None None 6.657 4.7145 5.4075 5.268 7.154 7.4615 5.94 6.4955 5.5095 5.6705 8.878 5.714 7.37 8.9055 4.9885 4.029 7.2905 830.3428540_MZ C48H93NO8_circa Un 1.0 None None None None Provisional assignment. Glucosylceramide or Glucosylceramide (d18:1/24:0) 1-O-b-D-Glucopyranosyl-Ceramide; 1-O-beta-delta-Glucopyranosyl-Ceramide; Ganglioside GL1a; Gaucher cerebroside; Glc-beta1->1'Cer; GlcCeramide; Glucocerebroside; Glucosylceramide None None None 5.818 9.588 2.178 6.4785 9.8285 8.303 7.96 6.941 5.741 5.024 6.9185 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 7.4835 6.654 8.156 6.512 6.335 3.483 3.185 5.3425 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 6.987 6.397 6.588 8.383 4.5375 7.6515 8.1475 8.4965 6.371 7.0085 8.6035 6.707 9.267 7.578 7.0665 6.892 831.5628118_MZ C47H93N2O6P Un 1.0 None None None None Putative assignment. Sphingomyelin (d18:1/24:1(15Z)) or SM(d18:1/24:1(15Z)) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SPH has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2 - an enzyme that breaks down sphingomyelin into ceramide has been found to localise exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme Sphingomyelinase, which causes the accumulation of Sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase. C24:1 Sphingomyelin; N-(15Z-Tetracosenoyl)-sphing-4-enine-1-phosphocholine None None None 4.9165 2.769 1.945 5.3505 3.805 6.6205 4.1085 5.588 5.4685 5.26 6.091 3.6055 3.7585 7.316 5.199 7.6665 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 3.296 1.275 4.712 5.6515 833.5784849_MZ C43H79O13P Un 1.0 None None None None Phosphatidylinositol with formula C43H79O13P 1-Hexadecanoyl-2-(9Z; 12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(16:0/18:2); Phosphatidylinositol(16:0/18:2n6); Phosphatidylinositol(16:0/18:2w6); Phosphatidylinositol(34:2); PI(16:0/18:2); PI(16:0/18:2n6); PI(16:0/18:2w6); PI(34:2); PIno(16:0/18:2); PIno(16:0/18:2n6); PIno(16:0/18:2w6); PIno(34:2) None None None 4.7 1.381 6.696 2.223 5.677 4.47 4.223 4.257 2.542 8.5035 6.029 8.187 835.4405065_MZ C20H28N10O19P4_circa Un 1.0 None None None None Provisional assignment. Diadenosine tetraphosphate (AP4A) is a diadenosine polyphosphate. Diadenosine polyphosphates (APnAs, n=3-6) are a family of endogenous vasoactive purine dinucleotides which have been isolated from thrombocytes. APnAs have been demonstrated to be involved in the control of vascular tone as well as the growth of vascular smooth muscle cells and hence, possibly, in atherogenesis. APnAs isolated substances are Ap3A, Ap4A, Ap5A, and Ap6A. APnAs are naturally occurring substances that facilitate tear secretion; they are released from the corneal epithelium, they stimulate tear production and therefore they may be considered as physiological modulators of tear secretion. The APnAs were discovered in the mid-sixties in the course of studies on aminoacyl-tRNA synthetases (aaRS). APnAs have emerged as intracellular and extracellular signalling molecules implicated in the maintenance and regulation of vital cellular functions and become considered as second messengers. Great variety of physiological and pathological effects in mammalian cells was found to be associated with alterations of APnAs. APnAs are polyphosphated nucleotidic substances which are found in the CNS and are known to be released in a calcium-dependent manner from storage vesicles in brain synaptosomes. AP5A is a specific adenylate kinase inhibitor in the hippocampus, decreasing the rate of decomposition of ADP and the formation of ATP; a pathway that influences the availability of purines in the central nervous system. AP4A is the only APnA that can induce a considerable increase in [Ca2+] in endothelial cells, indicating that its vasoactive effects are comparable to the known effects of arginine vasopressin, Angiotensin II, and ATP. AP4A is a ubiquitous ApnA is a signal molecule for DNA replication in mammalian cells. AP4A is a primer for oligoadenylate synthesis catalyzed by interferon-inducible 2-5A synthetase. AP4A is an avid inhibitor of eosinophil-derived neurotoxin (EDN). EDN is a catalytically proficient member of the pancreatic ribonuclease superfamily secreted along with other eosinophil granule proteins during innate host defense responses and various eosinophil-related inflammatory and allergic diseases. The ribonucleolytic activity of EDN is central to its antiviral and neurotoxic activities and possibly to other facets of its biological activity. (PMID: 11212966, 12738682, 11810214, 9607303, 8922753, 9187362, 16401072, 9694344, 9351706, 1953194). 5'; 5'''-Diadenosine tetraphosphate; Adenosine 5'-tetraphosphate; 5'-ester with adenosine; Adenosine-(5')-tetraphospho-(5')-adenosine; Diadenosine 5'; 5'''-P1; P4-tetraphosphate; P1; P4-Di(adenosin-5'-yl)tetraphosphate; P1; P4-Diadenosine-5'-tetraphosphate None None None 4.82 2.652 8.6645 5.5925 7.9385 4.824 4.612 5.459 0.374 5.8765 6.0225 835.5326628_MZ C20H28N10O19P4_circa Un 1.0 None None None None Provisional assignment. Diadenosine tetraphosphate (AP4A) is a diadenosine polyphosphate. Diadenosine polyphosphates (APnAs, n=3-6) are a family of endogenous vasoactive purine dinucleotides which have been isolated from thrombocytes. APnAs have been demonstrated to be involved in the control of vascular tone as well as the growth of vascular smooth muscle cells and hence, possibly, in atherogenesis. APnAs isolated substances are Ap3A, Ap4A, Ap5A, and Ap6A. APnAs are naturally occurring substances that facilitate tear secretion; they are released from the corneal epithelium, they stimulate tear production and therefore they may be considered as physiological modulators of tear secretion. The APnAs were discovered in the mid-sixties in the course of studies on aminoacyl-tRNA synthetases (aaRS). APnAs have emerged as intracellular and extracellular signalling molecules implicated in the maintenance and regulation of vital cellular functions and become considered as second messengers. Great variety of physiological and pathological effects in mammalian cells was found to be associated with alterations of APnAs. APnAs are polyphosphated nucleotidic substances which are found in the CNS and are known to be released in a calcium-dependent manner from storage vesicles in brain synaptosomes. AP5A is a specific adenylate kinase inhibitor in the hippocampus, decreasing the rate of decomposition of ADP and the formation of ATP; a pathway that influences the availability of purines in the central nervous system. AP4A is the only APnA that can induce a considerable increase in [Ca2+] in endothelial cells, indicating that its vasoactive effects are comparable to the known effects of arginine vasopressin, Angiotensin II, and ATP. AP4A is a ubiquitous ApnA is a signal molecule for DNA replication in mammalian cells. AP4A is a primer for oligoadenylate synthesis catalyzed by interferon-inducible 2-5A synthetase. AP4A is an avid inhibitor of eosinophil-derived neurotoxin (EDN). EDN is a catalytically proficient member of the pancreatic ribonuclease superfamily secreted along with other eosinophil granule proteins during innate host defense responses and various eosinophil-related inflammatory and allergic diseases. The ribonucleolytic activity of EDN is central to its antiviral and neurotoxic activities and possibly to other facets of its biological activity. (PMID: 11212966, 12738682, 11810214, 9607303, 8922753, 9187362, 16401072, 9694344, 9351706, 1953194). 5'; 5'''-Diadenosine tetraphosphate; Adenosine 5'-tetraphosphate; 5'-ester with adenosine; Adenosine-(5')-tetraphospho-(5')-adenosine; Diadenosine 5'; 5'''-P1; P4-tetraphosphate; P1; P4-Di(adenosin-5'-yl)tetraphosphate; P1; P4-Diadenosine-5'-tetraphosphate None None None 0.771 11.122 5.255 3.917 1.0215 4.9605 8.772 7.319 5.537 9.723 4.224 9.4065 4.254 7.165 836.4893718_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 2.194 4.419 4.26 3.048 4.463 3.259 3.224 4.0425 4.08 3.109 4.132 5.033 4.3375 4.4515 837.3499981_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 7.211 6.052 5.156 2.02 2.188 837.4525312_MZ C43H83O13P Un 1.0 None None None None Putative assignment. Phosphatidylinositol (16:0/18:0) or Phosphatidylinositol (18:0/16:0) 1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol); 1-Palmitoyl-2-stearoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(16:0/18:0); Phosphatidylinositol(34:0); PI(16:0/18:0); PI(34:0); PIno(16:0/18:0); PIno(34:0) None None None 5.9405 2.299 6.53 10.2875 7.5725 9.693 5.456 7.563 5.3395 3.96 8.02 4.838 7.84 8.855 839.5572127_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 0.742 6.123 5.841 0.351 3.533 7.814 3.289 7.9365 841.6205664_MZ C31H52N2O23_circa Un 1.0 None None None None Provisional assignment. Sialyl-Lewis X or 3-Sialyl Lewis 3'-Sialyl Lewis A; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy- D-Glucose; O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy- D-Glucose; Sialyl Lea tri; Sialyl Lewis a; SLea None None None 4.572 5.301 3.383 5.1365 2.823 3.675 4.6455 4.406 3.457 4.399 2.1105 2.4515 843.5667249_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 5.225 2.738 6.162 3.89 5.434 845.4722703_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 5.373 4.001 5.472 5.473 10.1825 8.368 9.634 5.551 7.401 4.924 5.234 2.4505 4.734 7.832 8.4295 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 5.3095 6.39 11.191 8.241 8.2965 4.419 9.102 4.4095 3.98 5.9905 6.739 847.5617009_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 3.556 5.7105 5.758 3.1865 3.956 5.591 2.906 5.2 6.5385 5.168 5.766 849.5685272_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 6.754 6.385 6.199 6.6805 10.53 9.207 8.14 9.531 9.141 6.9185 9.9035 10.944 9.389 10.1235 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 5.1335 5.538 5.8725 1.352 5.701 6.4635 7.567 7.285 5.777 851.5457044_MZ C49H56FeN4O6 Un 1.0 None None None None Putative assignment. Heme A differs from heme B in that a methyl side chain at ring position 8 is oxidized into a formyl group, and one of the vinyl side chains, at ring position 2, has been replaced by an isoprenoid chain. Like heme B, heme A is often attached to the apoprotein (cytochromes or globins) through a coordination bond between the heme iron and a conserved amino acid side-chain. An example of a metalloprotein that contains heme A is cytochrome c oxidase. Both the formyl group and the isoprenoid side chain are thought to play important roles in conservation of the energy of oxygen reduction by cytochrome c oxidase.(Wikipedia). (SP-4-2)[7-ethenyl-17-formyl-12-[(4E; 8E)-1-hydroxy-5; 9; 13-trimethyl-4; 8; 12-tetradecatrienyl]-3; 8; 13-trimethyl-21H; 23H-porphine-2; 18-dipropanoato(4-)-kappaN21; kappaN22; kappaN23; kappaN24]-Ferrate(2-); Heme a; [SP-4-2-(E; E)]-[7-ethenyl-17-formyl-12-(1-hydroxy-5; 9; 13-trimethyl-4; 8; 12-tetradecatrienyl)-3; 8; 13-trimethyl-21H; 23H-porphine-2; 18-dipropanoato(4-)-N21; N22; N23; N24]-Ferrate(2-) None None None 3.042 5.465 5.863 3.987 3.408 5.823 3.547 5.382 5.162 2.8645 3.981 854.4303727_MZ C25H40N7O17P3S_circa Un 1.0 None None None None Provisional assignment. Methacrylyl-CoA or Crotonoyl-CoA 2-Butenoyl-CoA; 2-Butenoyl-Coenzyme A; But-2-enoyl-CoA; But-2-enoyl-Coenzyme A; Crotonyl-coenzyme A; S-But-2-enoylcoenzyme A; trans-But-2-enoyl-CoA; trans-But-2-enoyl-Coenzyme A None None None 3.567 5.913 8.644 2.45 6.19 3.521 855.5928078_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 5.1375 3.2945 5.269 4.0585 4.174 4.119 2.679 5.979 5.121 856.0475047_MZ C40H44N4O16_circa Un 1.0 None None None None Provisional assignment. Uroporphyrinogen III or Uroporphyrinogen I 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-(8CI)-2; 7; 12; 17-Porphinetetrapropionate; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-(8CI)-2; 7; 12; 17-Porphinetetrapropionic acid; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-21H; 23H-Porphine-2; 7; 12; 17-tetrapropanoate; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydro-21H; 23H-Porphine-2; 7; 12; 17-tetrapropanoic acid; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 7; 12; 17-tetrapropanoate; 3; 8; 13; 18-Tetrakis(carboxymethyl)-5; 10; 15; 20; 22; 24-hexahydroporphyrin-2; 7; 12; 17-tetrapropanoic acid None None None 3.4355 4.314 3.472 5.6065 5.716 6.944 6.322 5.2945 4.725 6.016 863.5356105_MZ C50H92NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C50H92NO8P 1-g-Linolenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; 1-gamma-Linolenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(18:3/24:1); GPCho(18:3n6/24:1n9); GPCho(18:3w6/24:1w9); GPCho(42:4); Lecithin; PC aa C42:4; PC(18:3/24:1); PC(18:3n6/24:1n9); PC(18:3w6/24:1w9); PC(42:4); Phosphatidylcholine(18:3/24:1); Phosphatidylcholine(18:3n6/24:1n9); Phosphatidylcholine(18:3w6/24:1w9); Phosphatidylcholine(42:4) None None None 5.1345 7.45 6.4605 10.5065 10.492 4.404 7.9035 8.1755 1.95 3.128 4.837 8.205 3.57 6.1855 4.802 863.5359844_MZ C50H92NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C50H92NO8P 1-g-Linolenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; 1-gamma-Linolenoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(18:3/24:1); GPCho(18:3n6/24:1n9); GPCho(18:3w6/24:1w9); GPCho(42:4); Lecithin; PC aa C42:4; PC(18:3/24:1); PC(18:3n6/24:1n9); PC(18:3w6/24:1w9); PC(42:4); Phosphatidylcholine(18:3/24:1); Phosphatidylcholine(18:3n6/24:1n9); Phosphatidylcholine(18:3w6/24:1w9); Phosphatidylcholine(42:4) None None None 2.861 3.144 6.495 6.0245 6.7595 4.972 2.695 6.768 5.079 865.5025475_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 7.0895 6.167 4.019 6.3 3.858 865.5141465_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 3.788 5.555 7.3585 4.195 6.142 6.362 866.5992217_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 4.06 6.991 7.093 4.739 6.824 6.851 6.5315 7.4045 6.162 6.276 867.5218413_MZ C26H42N7O17P3S_circa Un 1.0 None None None None Provisional assignment. 3-Methylcrotonyl-CoA or Tiglyl-CoA 3-Methylbut-2-enoyl-CoA; 3-Methylbut-2-enoyl-Coenzyme A; 3-Methylcrotonoyl-CoA; 3-Methylcrotonoyl-Coenzyme A; 3-Methylcrotonyl-CoA; 3-Methylcrotonyl-Coenzyme A; b-Methylcrotonyl-CoA (HMDB01493; b-Methylcrotonyl-Coenzyme A (HMDB01493; beta-Methylcrotonoyl-CoA; beta-Methylcrotonoyl-Coenzyme A; beta-Methylcrotonyl-CoA (HMDB01493; beta-Methylcrotonyl-Coenzyme A (HMDB01493; Dimethylacryloyl-CoA; Dimethylacryloyl-Coenzyme A None None None 4.417 1.161 4.428 7.2705 5.1675 0.119 6.796 867.5595266_MZ C26H42N7O17P3S_circa Un 1.0 None None None None Provisional assignment. 3-Methylcrotonyl-CoA or Tiglyl-CoA 3-Methylbut-2-enoyl-CoA; 3-Methylbut-2-enoyl-Coenzyme A; 3-Methylcrotonoyl-CoA; 3-Methylcrotonoyl-Coenzyme A; 3-Methylcrotonyl-CoA; 3-Methylcrotonyl-Coenzyme A; b-Methylcrotonyl-CoA (HMDB01493; b-Methylcrotonyl-Coenzyme A (HMDB01493; beta-Methylcrotonoyl-CoA; beta-Methylcrotonoyl-Coenzyme A; beta-Methylcrotonyl-CoA (HMDB01493; beta-Methylcrotonyl-Coenzyme A (HMDB01493; Dimethylacryloyl-CoA; Dimethylacryloyl-Coenzyme A None None None 5.988 5.387 1.746 10.2555 8.1725 11.065 7.225 4.449 4.409 3.442 4.639 9.112 7.8745 867.5852684_MZ C26H42N7O17P3S_circa Un 1.0 None None None None Provisional assignment. 3-Methylcrotonyl-CoA or Tiglyl-CoA 3-Methylbut-2-enoyl-CoA; 3-Methylbut-2-enoyl-Coenzyme A; 3-Methylcrotonoyl-CoA; 3-Methylcrotonoyl-Coenzyme A; 3-Methylcrotonyl-CoA; 3-Methylcrotonyl-Coenzyme A; b-Methylcrotonyl-CoA (HMDB01493; b-Methylcrotonyl-Coenzyme A (HMDB01493; beta-Methylcrotonoyl-CoA; beta-Methylcrotonoyl-Coenzyme A; beta-Methylcrotonyl-CoA (HMDB01493; beta-Methylcrotonyl-Coenzyme A (HMDB01493; Dimethylacryloyl-CoA; Dimethylacryloyl-Coenzyme A None None None 6.034 5.142 5.64 5.6035 7.2105 6.502 3.287 3.632 8.013 5.209 7.324 6.8265 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 4.345 4.788 8.7 3.995 7.4925 6.477 4.916 5.778 8.537 869.5420643_MZ C26H42N7O17P3S_circa Un 1.0 None None None None Provisional assignment. 3-Methylcrotonyl-CoA or Tiglyl-CoA 3-Methylbut-2-enoyl-CoA; 3-Methylbut-2-enoyl-Coenzyme A; 3-Methylcrotonoyl-CoA; 3-Methylcrotonoyl-Coenzyme A; 3-Methylcrotonyl-CoA; 3-Methylcrotonyl-Coenzyme A; b-Methylcrotonyl-CoA (HMDB01493; b-Methylcrotonyl-Coenzyme A (HMDB01493; beta-Methylcrotonoyl-CoA; beta-Methylcrotonoyl-Coenzyme A; beta-Methylcrotonyl-CoA (HMDB01493; beta-Methylcrotonyl-Coenzyme A (HMDB01493; Dimethylacryloyl-CoA; Dimethylacryloyl-Coenzyme A None None None 5.219 8.159 7.2855 8.5065 5.75 5.91 5.746 5.4265 872.4008265_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 7.018 3.066 5.729 6.299 873.6094804_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 5.709 5.2195 3.2195 4.598 3.164 7.313 5.3 7.9625 5.149 4.5145 4.401 5.1445 3.375 5.4255 6.6305 5.664 877.3990932_MZ C57H98O6_circa Un 1.0 None None None None Provisional assignment. Triglyceride with formula C57H98O6 1-Palmitoyl-2-palmitoyl-3-docosahexaenoyl-glycerol; TAG(16:0/16:0/22:6); TAG(16:0/16:0/22:6n3); TAG(16:0/16:0/22:6w3); TAG(54:6); TG(16:0/16:0/22:6); TG(16:0/16:0/22:6n3); TG(16:0/16:0/22:6w3); TG(54:6); Tracylglycerol(16:0/16:0/22:6); Tracylglycerol(16:0/16:0/22:6n3); Tracylglycerol(16:0/16:0/22:6w3); Tracylglycerol(54:6); Triacylglycerol; Triglyceride None None None 3.754 7.578 8.2325 6.5805 877.5155184_MZ C57H98O6 Un 1.0 None None None None Putative assignment. Triglyceride with formula C57H98O6 1-Palmitoyl-2-palmitoyl-3-docosahexaenoyl-glycerol; TAG(16:0/16:0/22:6); TAG(16:0/16:0/22:6n3); TAG(16:0/16:0/22:6w3); TAG(54:6); TG(16:0/16:0/22:6); TG(16:0/16:0/22:6n3); TG(16:0/16:0/22:6w3); TG(54:6); Tracylglycerol(16:0/16:0/22:6); Tracylglycerol(16:0/16:0/22:6n3); Tracylglycerol(16:0/16:0/22:6w3); Tracylglycerol(54:6); Triacylglycerol; Triglyceride None None None 2.182 5.901 3.901 5.4905 2.602 2.837 5.8795 4.971 6.148 5.5635 4.499 877.5172129_MZ C57H98O6 Un 1.0 None None None None Putative assignment. Triglyceride with formula C57H98O6 1-Palmitoyl-2-palmitoyl-3-docosahexaenoyl-glycerol; TAG(16:0/16:0/22:6); TAG(16:0/16:0/22:6n3); TAG(16:0/16:0/22:6w3); TAG(54:6); TG(16:0/16:0/22:6); TG(16:0/16:0/22:6n3); TG(16:0/16:0/22:6w3); TG(54:6); Tracylglycerol(16:0/16:0/22:6); Tracylglycerol(16:0/16:0/22:6n3); Tracylglycerol(16:0/16:0/22:6w3); Tracylglycerol(54:6); Triacylglycerol; Triglyceride None None None 3.319 5.232 7.128 5.8515 2.816 3.167 3.435 2.693 3.361 2.346 2.969 877.5174094_MZ C57H98O6 Un 1.0 None None None None Putative assignment. Triglyceride with formula C57H98O6 1-Palmitoyl-2-palmitoyl-3-docosahexaenoyl-glycerol; TAG(16:0/16:0/22:6); TAG(16:0/16:0/22:6n3); TAG(16:0/16:0/22:6w3); TAG(54:6); TG(16:0/16:0/22:6); TG(16:0/16:0/22:6n3); TG(16:0/16:0/22:6w3); TG(54:6); Tracylglycerol(16:0/16:0/22:6); Tracylglycerol(16:0/16:0/22:6n3); Tracylglycerol(16:0/16:0/22:6w3); Tracylglycerol(54:6); Triacylglycerol; Triglyceride None None None 6.323 3.5925 4.593 5.689 2.117 5.0645 5.7425 4.3825 6.951 5.243 5.6655 4.873 7.095 6.064 877.5708293_MZ C57H98O6 Un 1.0 None None None None Putative assignment. Triglyceride with formula C57H98O6 1-Palmitoyl-2-palmitoyl-3-docosahexaenoyl-glycerol; TAG(16:0/16:0/22:6); TAG(16:0/16:0/22:6n3); TAG(16:0/16:0/22:6w3); TAG(54:6); TG(16:0/16:0/22:6); TG(16:0/16:0/22:6n3); TG(16:0/16:0/22:6w3); TG(54:6); Tracylglycerol(16:0/16:0/22:6); Tracylglycerol(16:0/16:0/22:6n3); Tracylglycerol(16:0/16:0/22:6w3); Tracylglycerol(54:6); Triacylglycerol; Triglyceride None None None 0.871 3.089 2.479 5.047 4.059 2.216 3.392 2.759 879.5207451_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 4.0635 6.9985 6.7535 7.766 8.5515 6.304 6.0945 4.7715 1.436 8.1465 5.8225 6.062 4.224 879.5278216_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 4.797 5.001 5.555 9.739 3.755 7.097 2.431 2.509 879.5290613_MZ C57H100O6 Un 1.0 None None None None Putative assignment. Triglyceride with formula C57H100O6 1-Palmitoyl-2-oleoyl-3-arachidonoyl-glycerol; TAG(16:0/18:1/20:4); TAG(16:0/18:1n9/20:4n6); TAG(16:0/18:1w9/20:4w6); TAG(54:5); TG(16:0/18:1/20:4); TG(16:0/18:1n9/20:4n6); TG(16:0/18:1w9/20:4w6); TG(54:5); Tracylglycerol(16:0/18:1/20:4); Tracylglycerol(16:0/18:1n9/20:4n6); Tracylglycerol(16:0/18:1w9/20:4w6); Tracylglycerol(54:5); Triacylglycerol; Triglyceride None None None 5.171 7.9195 7.1815 9.0055 7.2625 8.02 5.29 10.594 9.232 6.535 9.104 6.6015 8.856 7.272 9.049 7.689 879.5302882_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 9.201 8.8585 7.331 7.881 10.325 4.2605 5.94 7.9535 8.0615 6.3535 6.86 6.537 7.721 8.041 7.398 9.079 9.689 881.4848748_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 5.652 4.836 9.186 5.938 2.871 8.187 5.023 8.335 6.438 2.975 8.492 9.0885 881.5598023_MZ C57H102O6 Un 1.0 None None None None Putative assignment. Triglyceride with formula C57H102O6 1-Palmitoyl-2-stearoyl-3-arachidonoyl-glycerol; TAG(16:0/18:0/20:4); TAG(16:0/18:0/20:4n6); TAG(16:0/18:0/20:4w6); TAG(54:4); TG(16:0/18:0/20:4); TG(16:0/18:0/20:4n6); TG(16:0/18:0/20:4w6); TG(54:4); Tracylglycerol(16:0/18:0/20:4); Tracylglycerol(16:0/18:0/20:4n6); Tracylglycerol(16:0/18:0/20:4w6); Tracylglycerol(54:4); Triacylglycerol; Triglyceride None None None 4.807 5.172 4.372 4.805 8.8925 6.343 9.435 6.074 5.377 4.671 6.809 6.511 7.321 891.4938700_MZ C48H93NO11S_circa Un 1.0 None None None None Provisional assignment. 3-O-Sulfogalactosylceramide is an acidic, sulfated glycosphingolipid, often known as sulfatide. This lipid occurs in membranes of various cell types, but is found in particularly high concentrations in myelin where it constitutes 3-4% of total membrane lipids. This lipid is synthesized primarily in the oligodendrocytes in the central nervous system. Accumulation of this lipid in the lysosomes is a characteristic of metachromatic leukodystrophy, a lysosomal storage disease caused by the deficiency of arylsulfatase A. Alterations in sulfatide metabolism, trafficking, and homeostasis are present in the earliest clinically recognizable stages of Alzheimer's disease. Cerebrosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Cerebrosides have a single sugar group linked to ceramide. The most common are galactocerebrosides (containing galactose), the least common are glucocerebrosides (containing glucose). Galactocerebrosides are found predominantly in neuronal cell membranes. In contrast glucocerebrosides are not normally found in membranes. Instead, they are typically intermediates in the synthesis or degradation of more complex glycosphingolipids. Galactocerebrosides are synthesized from ceramide and UDP-galactose. Excess lysosomal accumulation of glucocerebrosides is found in Gaucher disease. Sulfatides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Sulfatides are the sulfuric acid esters of galactocerebrosides. They are synthesized from galactocerebrosides and activated sulfate, 3'-phosphoadenosine 5'-phosphosulfate (PAPS). 3'-O-Sulphogalactosylceramide; 3-O-Sulfo-beta-D-galactosylceramide; 3-O-Sulfo-beta-delta-galactosylceramide; 3-O-Sulfogalactosylceramide; 3-O-Sulphogalactosylceramide; Cerebroside 3-sulfate; Cerebroside 3-sulphate; Galactosylceramide-sulfate; Galactosylceramide-sulphate; Galactosylceramidesulfate; Galactosylceramidesulphate; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; Sulfatide; Sulfatide (d18:1/24:0); [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide None None None 6.633 2.922 7.017 6.8365 5.453 6.4625 4.367 6.3285 6.1065 7.5415 4.686 9.1135 7.123 5.8485 5.091 6.1915 6.384 893.5092809_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 11.8985 12.018 11.298 12.4125 11.996 11.805 11.256 12.421 12.123 11.4895 10.9705 12.2235 12.204 11.817 10.526 11.6715 11.89 893.5103918_MZ C48H93NO11S_circa Un 1.0 None None None None Provisional assignment. 3-O-Sulfogalactosylceramide is an acidic, sulfated glycosphingolipid, often known as sulfatide. This lipid occurs in membranes of various cell types, but is found in particularly high concentrations in myelin where it constitutes 3-4% of total membrane lipids. This lipid is synthesized primarily in the oligodendrocytes in the central nervous system. Accumulation of this lipid in the lysosomes is a characteristic of metachromatic leukodystrophy, a lysosomal storage disease caused by the deficiency of arylsulfatase A. Alterations in sulfatide metabolism, trafficking, and homeostasis are present in the earliest clinically recognizable stages of Alzheimer's disease. Cerebrosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Cerebrosides have a single sugar group linked to ceramide. The most common are galactocerebrosides (containing galactose), the least common are glucocerebrosides (containing glucose). Galactocerebrosides are found predominantly in neuronal cell membranes. In contrast glucocerebrosides are not normally found in membranes. Instead, they are typically intermediates in the synthesis or degradation of more complex glycosphingolipids. Galactocerebrosides are synthesized from ceramide and UDP-galactose. Excess lysosomal accumulation of glucocerebrosides is found in Gaucher disease. Sulfatides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Sulfatides are the sulfuric acid esters of galactocerebrosides. They are synthesized from galactocerebrosides and activated sulfate, 3'-phosphoadenosine 5'-phosphosulfate (PAPS). 3'-O-Sulphogalactosylceramide; 3-O-Sulfo-beta-D-galactosylceramide; 3-O-Sulfo-beta-delta-galactosylceramide; 3-O-Sulfogalactosylceramide; 3-O-Sulphogalactosylceramide; Cerebroside 3-sulfate; Cerebroside 3-sulphate; Galactosylceramide-sulfate; Galactosylceramide-sulphate; Galactosylceramidesulfate; Galactosylceramidesulphate; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-Tetracosanamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; Sulfatide; Sulfatide (d18:1/24:0); [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-Tetracosanamide None None None 6.5415 4.4565 7.0595 9.128 3.836 7.093 2.843 7.0965 7.7825 7.8755 7.95 9.1515 9.4085 3.728 8.8305 7.0485 895.5257963_MZ C44H80O13P2_circa Un 1.0 None None None None Provisional assignment. Phosphatidylglycerol Phosphate with formula C44H80O13P2 1-Palmitoyl-2-adrenoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate); 3-Sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid; PGP(16:0/22:4); PGP(16:0/22:4n6); PGP(16:0/22:4w6); PGP(38:4) None None None 9.096 9.9455 8.7345 12.888 8.4305 8.5025 9.529 7.3535 6.611 12.3955 8.786 11.3585 10.8 8.996 10.344 895.5911377_MZ C44H80O13P2_circa Un 1.0 None None None None Provisional assignment. Phosphatidylglycerol Phosphate with formula C44H80O13P2 1-Palmitoyl-2-adrenoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate); 3-Sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid; PGP(16:0/22:4); PGP(16:0/22:4n6); PGP(16:0/22:4w6); PGP(38:4) None None None 5.463 2.727 5.324 3.3725 7.4615 5.0895 7.049 5.737 3.755 7.915 905.3926189_MZ C48H89NO13_circa Un 1.0 None None None None Provisional assignment. Galabiosylceramide (d18:1/9Z-18:1) or Lactosyceramide (d18:1/18:1(9Z)) 1-O-(4-O-alpha-D-Galactopyranosyl-beta-D-galactopyranosyl)-Ceramide; 1-O-(4-O-alpha-delta-Galactopyranosyl-beta-delta-galactopyranosyl)-Ceramide; Digalactosylceramide; Gal-alpha1->4Gal-beta1->1'Cer None None None 5.6975 6.9115 7.22 7.864 5.0565 7.584 6.41 7.415 6.75 7.1325 6.19 8.3655 7.6505 7.204 6.837 3.085 909.4797663_MZ C49H83O13P Un 1.0 None None None None Phosphatidylinositol with formula C49H83O13P 1-Octadecanoyl-2-(4Z; 7Z; 10Z; 13Z; 16Z; 19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(18:0/22:6); Phosphatidylinositol(18:0/22:6n3); Phosphatidylinositol(18:0/22:6w3); Phosphatidylinositol(40:6); PI(18:0/22:6); PI(18:0/22:6n3); PI(18:0/22:6w3); PI(40:6); PIno(18:0/22:6); PIno(18:0/22:6n3); PIno(18:0/22:6w3); PIno(40:6) None None None 8.167 5.4005 2.023 7.618 4.171 7.56 4.133 4.0335 6.722 909.5051698_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 2.812 3.698 5.628 5.638 3.103 909.6072942_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 0.402 0.196 3.703 2.129 4.0145 2.3005 1.386 1.134 3.641 0.104 911.4436442_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 6.489 7.286 12.037 12.232 12.9595 9.5125 11.2875 11.591 7.291 11.905 9.0405 13.6925 12.3725 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 5.745 2.871 8.574 3.372 6.078 2.745 4.247 4.541 6.529 3.861 911.5804995_MZ C49H85O13P Un 1.0 None None None None Phosphatidylinositol with formula C49H85O13P 1-Octadecanoyl-2-(4Z; 7Z; 10Z; 13Z; 16Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Octadecanoyl-2-(7Z; 10Z; 13Z; 16Z; 19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Stearoyl-2-docosapentaenoyl-sn-glycero-3-phosphoinositol; 1-Stearoyl-2-osbondoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(18:0/22:5); Phosphatidylinositol(18:0/22:5n6); Phosphatidylinositol(18:0/22:5w6); Phosphatidylinositol(40:5); PI(18:0/22:5); PI(18:0/22:5n6); PI(18:0/22:5w6); PI(40:5); PIno(18:0/22:5); PIno(18:0/22:5n6); PIno(18:0/22:5w6); PIno(40:5) None None None 4.504 4.406 6.957 4.634 8.37 6.428 5.43 4.224 5.2585 6.0535 911.6929984_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 3.209 9.5995 2.582 4.462 6.049 912.3660908_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 2.637 9.134 3.446 3.606 6.849 3.236 913.5895629_MZ C52H96NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C52H96NO8P 1-Meadoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(20:3/24:1); GPCho(20:3n9/24:1n9); GPCho(20:3w9/24:1w9); GPCho(44:4); Lecithin; PC(20:3/24:1); PC(20:3n9/24:1n9); PC(20:3w9/24:1w9); PC(44:4); Phosphatidylcholine(20:3/24:1); Phosphatidylcholine(20:3n9/24:1n9); Phosphatidylcholine(20:3w9/24:1w9); Phosphatidylcholine(44:4) None None None 3.951 2.949 9.033 4.398 9.4715 7.588 3.598 5.282 8.271 919.5644813_MZ C50H95NO11S_circa Un 1.0 None None None None Provisional assignment. 3-O-Sulfogalactosylceramide is an acidic, sulfated glycosphingolipid, often known as sulfatide. This lipid occurs in membranes of various cell types, but is found in particularly high concentrations in myelin where it constitutes 3-4% of total membrane lipids. This lipid is synthesized primarily in the oligodendrocytes in the central nervous system. Accumulation of this lipid in the lysosomes is a characteristic of metachromatic leukodystrophy, a lysosomal storage disease caused by the deficiency of arylsulfatase A. Alterations in sulfatide metabolism, trafficking, and homeostasis are present in the earliest clinically recognizable stages of Alzheimer's disease.Cerebrosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Cerebrosides have a single sugar group linked to ceramide. The most common are galactocerebrosides (containing galactose), the least common are glucocerebrosides (containing glucose). Galactocerebrosides are found predominantly in neuronal cell membranes. In contrast glucocerebrosides are not normally found in membranes. Instead, they are typically intermediates in the synthesis or degradation of more complex glycosphingolipids. Galactocerebrosides are synthesized from ceramide and UDP-galactose. Excess lysosomal accumulation of glucocerebrosides is found in Gaucher disease. Sulfatides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Sulfatides are the sulfuric acid esters of galactocerebrosides. They are synthesized from galactocerebrosides and activated sulfate, 3'-phosphoadenosine 5'-phosphosulfate (PAPS). 3'-O-Sulphogalactosylceramide; 3-O-Sulfo-beta-D-galactosylceramide; 3-O-Sulfo-beta-delta-galactosylceramide; 3-O-Sulfogalactosylceramide; Cerebroside 3-sulfate; Cerebroside 3-sulphate; Galactosylceramide-sulfate; Galactosylceramide-sulphate; Galactosylceramidesulfate; Galactosylceramidesulphate; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-17-Hexacosenamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-17-Hexacosenamide; Sulfatide; Sulfatide (d18:1/26:1(17Z)); [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-17-Hexcacosenamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-17-Hexcacosenamide None None None 5.787 6.07 4.389 3.385 4.3025 6.6655 5.037 7.4515 4.586 4.6895 1.9 6.4875 2.6415 8.146 5.914 923.3575078_MZ C50H95NO11S_circa Un 1.0 None None None None Provisional assignment. 3-O-Sulfogalactosylceramide is an acidic, sulfated glycosphingolipid, often known as sulfatide. This lipid occurs in membranes of various cell types, but is found in particularly high concentrations in myelin where it constitutes 3-4% of total membrane lipids. This lipid is synthesized primarily in the oligodendrocytes in the central nervous system. Accumulation of this lipid in the lysosomes is a characteristic of metachromatic leukodystrophy, a lysosomal storage disease caused by the deficiency of arylsulfatase A. Alterations in sulfatide metabolism, trafficking, and homeostasis are present in the earliest clinically recognizable stages of Alzheimer's disease.Cerebrosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Cerebrosides have a single sugar group linked to ceramide. The most common are galactocerebrosides (containing galactose), the least common are glucocerebrosides (containing glucose). Galactocerebrosides are found predominantly in neuronal cell membranes. In contrast glucocerebrosides are not normally found in membranes. Instead, they are typically intermediates in the synthesis or degradation of more complex glycosphingolipids. Galactocerebrosides are synthesized from ceramide and UDP-galactose. Excess lysosomal accumulation of glucocerebrosides is found in Gaucher disease. Sulfatides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Sulfatides are the sulfuric acid esters of galactocerebrosides. They are synthesized from galactocerebrosides and activated sulfate, 3'-phosphoadenosine 5'-phosphosulfate (PAPS). 3'-O-Sulphogalactosylceramide; 3-O-Sulfo-beta-D-galactosylceramide; 3-O-Sulfo-beta-delta-galactosylceramide; 3-O-Sulfogalactosylceramide; Cerebroside 3-sulfate; Cerebroside 3-sulphate; Galactosylceramide-sulfate; Galactosylceramide-sulphate; Galactosylceramidesulfate; Galactosylceramidesulphate; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-17-Hexacosenamide; N-[(1S; 2R; 3E)-2-Hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-17-Hexacosenamide; Sulfatide; Sulfatide (d18:1/26:1(17Z)); [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-17-Hexcacosenamide; [R-[R*; S*-(E)]]-N-[2-hydroxy-1-[[(3-O-sulfo-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-17-Hexcacosenamide None None None 8.9125 2.726 2.486 4.0705 4.047 3.919 4.606 931.6520544_MZ C20H29N10O23P5_circa Un 1.0 None None None None Provisional assignment. Guanosine pentaphosphate adenosine is a dinucleoside polyphosphate. Dinucleoside polyphosphates are an interesting group of signalling molecules that control numerous physiological functions. Diadenosine compounds, with a backbone of anything from two to seven phosphates, are known to occur naturally. Some of them have been isolated from cerebral nerve terminals and, acting via nucleoside (P1), nucleotide (P2), or dinucleotide receptors, can affect central nervous system function. Many of them have been isolated from human blood platelet secretory granules and are potentially involved in haemostatic mechanisms and peripheral control of vascular tone. Many visceral organs respond to the application of adenine dinucleotides and, although they act on receptors in the periphery that can be mainly defined as either P1 or P2, evidence is now accumulating for discrete dinucleotide receptors. In the periphery, adenine dinucleotides can be potent agonists, with diverse functions, causing contraction or relaxation of smooth muscle. Many P2X receptor proteins and P2Y receptors have been cloned and adenine dinucleotides have a variable pharmacological profile at these receptors and may be useful tools for characterising subtypes of P2X and P2Y receptors. Many extracellular roles of diadenosine polyphosphates are emerging as yet increasingly important, natural ligands for a plethora of structurally diverse mononucleotide and dinucleotide receptors. (PMID: 12772275, 7767329). P1-(5'-Adenosyl)-P5-(5'-guanosyl) pentaphosphate None None None 3.6195 2.955 7.089 5.3415 9.0655 2.935 4.133 4.7095 6.328 933.6679928_MZ C53H104NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylethanolamine with formula C53H104NO8P 1-Lignoceroyl-2-nervonoyl-sn-glycero-3-phosphoethanolamine; GPEtn(24:0/24:1); GPEtn(24:0/24:1n9); GPEtn(24:0/24:1w9); GPEtn(48:1); PE(24:0/24:1); PE(24:0/24:1n9); PE(24:0/24:1w9); PE(48:1); Phophatidylethanolamine(24:0/24:1); Phophatidylethanolamine(24:0/24:1n9); Phophatidylethanolamine(24:0/24:1w9); Phophatidylethanolamine(48:1) None None None 7.8705 6.0655 10.787 8.8185 12.808 4.977 9.525 6.066 6.175 2.296 4.229 9.224 7.4625 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 6.6615 6.5175 3.986 4.8365 4.4135 5.7955 7.042 7.4975 4.519 5.78 5.592 1.734 2.564 5.461 5.853 945.5116483_MZ C54H104NO8P_circa Un 1.0 None None None None Provisional assignment. Phosphatidylcholine with formula C54H104NO8P 1-Erucoyl-2-nervonoyl-sn-glycero-3-phosphocholine; GPCho(22:1/24:1); GPCho(22:1n9/24:1n9); GPCho(22:1w9/24:1w9); GPCho(46:2); Lecithin; PC(22:1/24:1); PC(22:1n9/24:1n9); PC(22:1w9/24:1w9); PC(46:2); Phosphatidylcholine(22:1/24:1); Phosphatidylcholine(22:1n9/24:1n9); Phosphatidylcholine(22:1w9/24:1w9); Phosphatidylcholine(46:2) None None None 2.909 3.885 0.723 4.562 2.736 959.4385979_MZ C33H56N7O18P3S_circa Un 1.0 None None None None Provisional assignment. 3-Oxododecanoyl-CoA is a human metabolite involved in the fatty acid elongation in mitochondria pathway. The enzyme acetyl-CoA C-acyltransferase catalyzes the formation of this metabolite from Acetyl-CoA. 3-Oxododecanoyl-coenzyme A; 3-oxolauroyl-CoA None None None 7.8175 5.976 5.1515 7.412 971.4519426_MZ C47H88O16P2_circa Un 1.0 None None None None Provisional assignment. Phosphatidylinositol Phosphate with formula C47H88O16P2 1-Hexadecanoyl-2-(13Z; 16Z-docosadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate); 1-Palmitoyl-2-docosadienoyl-sn-glycero-3-phosphoinositol-phosphate; 1-Phosphatidyl-1D-myo-inositol-4-phosphate; Phosphatidylinositol Phosphate(16:0/22:2); Phosphatidylinositol Phosphate(16:0/22:2n6); Phosphatidylinositol Phosphate(16:0/22:2w6); Phosphatidylinositol Phosphate(38:2); PIP(16:0/22:2); PIP(16:0/22:2n6); PIP(16:0/22:2w6); PIP(38:2); PIP[3'](16:0/22:2(13Z; 16Z)) None None None 4.86 5.8535 2.893 6.1425 1.98 2.445 7.4555 6.1405 7.212 6.3365 973.4646059_MZ C40H53N11O18_circa Un 1.0 None None None None Provisional assignment. 5-Methyltetrahydropteroylpentaglutamate is a naturally occurring folate coenzyme; binds to an inhibits glyxine N-methyltransferase to regulate the availability of methyl groups in the liver (Journal of Biological Chemistry 264 (16): 9638-9642 JUN 5 1989 ). 5-Me-Thf(glu)5; 5-Methyltetrahydropteroylpentaglutamate; 5-Methyltetrahydropteroylpentaglutamic acid None None None 3.787 1.719 7.15 6.9325 4.709 5.607 7.279 975.4804049_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 4.0735 4.638 6.9295 8.926 4.8445 7.7845 5.2995 5.5795 9.133 3.693 975.4820227_MZ C40H53N11O18_circa Un 1.0 None None None None Provisional assignment. 5-Methyltetrahydropteroylpentaglutamate is a naturally occurring folate coenzyme; binds to an inhibits glyxine N-methyltransferase to regulate the availability of methyl groups in the liver (Journal of Biological Chemistry 264 (16): 9638-9642 JUN 5 1989 ). 5-Me-Thf(glu)5; 5-Methyltetrahydropteroylpentaglutamate; 5-Methyltetrahydropteroylpentaglutamic acid None None None 11.4425 11.585 11.126 11.8145 11.1285 9.615 11.888 10.759 10.9655 13.1205 11.6695 13.1945 11.2955 9.306 12.025 9.82 977.4718967_MZ C56H112NO8P_circa Un 1.0 None None None None Provisional assignment. PC(24:0/24:0) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(24:0/24:0), in particular, consists of two chains of lignoceric acid at the C-1 and C-2 positions. The lignoceric acid moieties are derived from groundnut oil. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC. 1; 2-Dilignoceroyl-rac-glycero-3-phosphocholine; GPCho(24:0/24:0); GPCho(48:0); Lecithin; PC(24:0/24:0); PC(48:0); Phosphatidylcholine(24:0/24:0); Phosphatidylcholine(48:0) None None None 6.437 2.641 7.4915 8.886 5.2485 7.355 7.953 8.194 7.979 5.581 4.793 7.5565 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 8.083 7.911 7.3095 8.3195 7.506 4.7115 8.417 6.8425 7.042 8.6775 7.9295 9.0365 8.1725 3.916 8.479 6.681