########################################################################################################################################################################################################################## 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-