Metabolite Spectrum Library
采用广泛MRM方法进行了代谢物参考谱图数据的采集,构建了一个包含有约14万标准品化合物的参考库
| Metabolite | MRM Q1 | MRM Q3 | RT(minutes) | Adduct | Struct |
|---|---|---|---|---|---|
| (-)-Epigallocatechin (BioCAD00000000050)
(-)-Epigallocatechin is found in almond. (-)-Epigallocatechin is widespread in plants; broad beans are an especially good source; present in green and black tea. Potential nutriceutica |
305.0667 | 125.02 | 2.93 min | [M-H]- | |
| (+)-epigallocatechin (BioCAD00000540781)
A flavan-3,3',4',5,5',7-hexol that has (2S,3S)-configuration." [] |
305.0667 | 125.02 | 2.93 min | [M-H]- | |
| Leucocyanidin (BioCAD00000013294)
Catechin-4beta-ol |
305.0667 | 125.02 | 2.93 min | [M-H]- | |
| Carbendazim (BioCAD00000007976)
Systemic agricultural and horticultural fungicid |
192.0767 | 65.04 | 2.94 min | [M+H]+ | |
| Xanthurenic acid (BioCAD00000019469)
Xanthurenic acid, also known as xanthurenate or 8-hydroxykynurenic acid, is a member of the class of compounds known as quinoline carboxylic acids. Quinoline carboxylic acids are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. Xanthurenic acid is slightly soluble (in water). Xanthurenic acid can be found primarily in blood, feces, and urine, as well as in human epidermis tissue. Within the cell, xanthurenic acid is primarily located in the membrane. Xanthurenic acid exists in all eukaryotes, ranging from yeast to humans. In humans, xanthurenic acid is involved in the tryptophan metabolism. Moreover, xanthurenic acid is found to be associated with citrullinemia type I, which is an inborn error of metabolism. Xanthurenic acid is a metabolite from tryptophan catabolism. It is a substrate of the enzyme methyltransferases (EC 2.1.1.-) in pathway tryptophan metabolism (KEGG). |
204.0302 | 160.04 | 2.85 min | [M-H]- | |
| Tyramine (BioCAD00000019026)
Tyramine is a monoamine compound derived from the amino acid tyrosine. Tyramine is metabolized by the enzyme monoamine oxidase. In foods, it is often produced by the decarboxylation of tyrosine during fermentation or decay. Foods containing considerable amounts of tyramine include fish, chocolate, alcoholic beverages, cheese, soy sauce, sauerkraut, and processed meat. A large dietary intake of tyramine can cause an increase in systolic blood pressure of 30 mmHg or more. Tyramine acts as a neurotransmitter via a G protein-coupled receptor with high affinity for tyramine called TA1. The TA1 receptor is found in the brain as well as peripheral tissues including the kidney. An indirect sympathomimetic, Tyramine can also serve as a substrate for adrenergic uptake systems and monoamine oxidase so it prolongs the actions of adrenergic transmitters. It also provokes transmitter release from adrenergic terminals. Tyramine is a biomarker for the consumption of cheese |
120.0808 | 77.04 | 2.89 min | [M+H-H2O]+ | |
| (+)-Gallocatechin (BioCAD00000000179)
(+)-Gallocatechin is found in adzuki bean. (+)-Gallocatechin is widespread in plants; found especially in green tea, redcurrants, gooseberries and marrowfat peas. Potential nutriceutical. |
305.0667 | 137.02 | 2.93 min | [M-H]- | |
| Phenylacetonitrile (BioCAD00000016164)
Benzeneacetonitrile is found in garden cress. Benzeneacetonitrile is isolated from oil of garden cress (Lepidium sativum) and other plant oils. |
118.0651 | 118.07 | 2.86 min | [M+H]+ | |
| Cinnamic acid (BioCAD00000008507)
Cinnamic acid, also known as (Z)-cinnamate or 3-phenyl-acrylate, belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. Cinnamic acid can be obtained from oil of cinnamon, or from balsams such as storax. Cinnamic acid is a weakly acidic compound (based on its pKa). It is a white crystalline compound that is slightly soluble in water, and freely soluble in many organic solvents. Cinnamic acid exists in all living organisms, ranging from bacteria to plants to humans. Outside of the human body, cinnamic acid has been detected, but not quantified in, chinese cinnamons. In plants, cinnamic acid is a central intermediate in the biosynthesis of myriad natural products include lignols (precursors to lignin and lignocellulose), flavonoids, isoflavonoids, coumarins, aurones, stilbenes, catechin, and phenylpropanoids. |
149.0597 | 103.05 | 2.78 min | [M+H]+ | |
| O-Butanoylcarnitine (BioCAD00000015419)
Butyrylcarnitine, also known as (3R)-3-(butyryloxy)-4-(trimethylammonio)butanoate or L-carnitine butyryl ester, is classified as a member of the acylcarnitines. Acylcarnitines are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Butyrylcarnitine is considered to be practically insoluble (in water) and acidic. Butyrylcarnitine is elevated in patients with short-chain acyl-CoA dehydrogenase (SCAD) deficiency, in infants with acute acidosis and generalized muscle weakness, and in middle-aged patients with chronic myopathy localized in muscle (OMIM: 201470). |
232.1543 | 85.03 | 2.84 min | [M+H]+ | |
| Glutathione disulfide (BioCAD00000011707)
Oxidized glutathione, also known as glutathione disulfide or GSSG, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by the formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. In humans, oxidized glutathione is involved in the metabolic disorder called leukotriene C4 synthesis deficiency pathway. Outside of the human body, oxidized glutathione has been detected, but not quantified in several different foods, such as leeks, star anises, mamey sapotes, climbing beans, and common persimmons. Oxidized glutathione is a glutathione dimer formed by a disulfide bond between the cysteine sulfhydryl side chains during the course of being oxidized. Glutathione participates in leukotriene synthesis and is a cofactor for the enzyme glutathione peroxidase. It is also important as a hydrophilic molecule that is added to lipophilic toxins and waste in the liver during biotransformation before they can become part of the bile. Glutathione is also needed for the detoxification of methylglyoxal, a toxin produced as a by-product of metabolism. This detoxification reaction is carried out by the glyoxalase system. Glyoxalase I (EC 4.4.1.5) catalyzes the conversion of methylglyoxal and reduced glutathione into S-D-lactoyl-glutathione. Glyoxalase II (EC 3.1.2.6) catalyzes the hydrolysis of S-D-lactoyl-glutathione into glutathione and D-lactate. |
611.1447 | 306.08 | 2.83 min | [M-H]- | |
| 6-Hydroxykynurenic acid (BioCAD00000005200)
4,6-Dihydroxy-2-quinolinecarboxylic acid is found in fats and oils. 4,6-Dihydroxy-2-quinolinecarboxylic acid is an alkaloid from Ginkgo biloba (ginkgo). |
204.0302 | 160.04 | 2.85 min | [M-H]- | |
| (2R,3S,4S)-leucocyanidin (BioCAD00000771837)
|
305.0667 | 125.02 | 2.93 min | [M-H]- | |
| 3-Hydroxykynurenic acid (BioCAD00000176071)
3-Hydroxykynurenic acid is a member of quinolines. 3-Hydroxykynurenic acid is a natural product found in Aplysina cavernicola with data available. |
204.0302 | 160.04 | 2.85 min | [M-H]- | |
| Epimesquitol-4alpha-ol (BioCAD00000457504)
Epimesquitol-4alpha-ol |
305.0667 | 305.07 | 2.93 min | [M-H]- | |
| 3,4-Dihydro-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylate (BioCAD00000003857)
|
204.0302 | 160.04 | 2.85 min | [M-H]- | |
| 6-Hydroxykynurenate (BioCAD00000005199)
6-Hydroxykynurenic acid is a member of quinolines. 6-Hydroxykynurenic acid is a natural product found in Ephedra pachyclada, Ephedra regeliana, and other organisms with data available. |
204.0302 | 59.02 | 2.85 min | [M-H]- | |
| (2R,3S,4R)-leucocyanidin (BioCAD00000771836)
|
305.0667 | 125.02 | 2.93 min | [M-H]- | |
| Robinetinidol-4alpha-ol (BioCAD00000457497)
Robinetinidol-4alpha-ol |
307.0812 | 139.04 | 2.92 min | [M+H]+ | |
| N-Methyltyramine (BioCAD00000014762)
N-methyltyramine (NMT) is a phenolic amine. NMT is a potent stimulant of gastrin release present in alcoholic beverages produced by alcoholic fermentation, but not by distillation (i.e.: beer.). NMT is well absorbed in the small intestine, especially in the duodenum and jejunum. NMT is metabolized in the liver (the site of first-pass metabolism), but not in the small-intestinal mucosa. NMT is occasionally present in the stools of children and infants. Satisfactory results have been obtained in treating infective shock with injection of natural Fructus Aurantii immaturus (nat-FAI); the anti-shock effective compositions in FAI have been proved to be synephrine and NMT. (PMID: 10772638, 2570680). |
152.107 | 121.06 | 2.86 min | [M+H]+ | |
| CAR 3:0;2Me (BioCAD00000236475)
Isobutyryl-L-carnitine |
232.1543 | 85.03 | 2.84 min | [M+H]+ | |
| Mesquitol-4beta-ol (BioCAD00000457503)
Mesquitol-4beta-ol |
305.0667 | 305.07 | 2.93 min | [M-H]- | |
| trans-Cinnamate (BioCAD00000018701)
Cinnamic acid is a monocarboxylic acid that consists of acrylic acid bearing a phenyl substituent at the 3-position. It is found in Cinnamomum cassia. It has a role as a plant metabolite. It is a member of styrenes and a member of cinnamic acids. It is a conjugate acid of a cinnamate. trans-Cinnamic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Cinnamic acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Cinnamic acid is a natural product found in Ipomoea leptophylla, Camellia sinensis, and other organisms with data available. Cinnamic acid has the formula C6H5CHCHCOOH and is an odorless white crystalline acid, which is slightly soluble in water. It has a melting point of 133 degree centigrade and a boiling point of 300 degree centigrade. Cinnamic acid is a metabolite found in or produced by Saccharomyces cerevisiae. See also: Cinnamon (part of); Chinese Cinnamon (part of); Stevia rebaudiuna Leaf (part of) ... View More ... |
149.0597 | 103.05 | 2.78 min | [M+H]+ | |
| (-)-gallocatechin (BioCAD00000540796)
A a gallocatechin that has (2S,3R)-configuration." [] |
307.0812 | 139.04 | 2.92 min | [M+H]+ | |
| Dihydrocoumarin (BioCAD00000010035)
3,4-Dihydro-2H-1-benzopyran-2-one, also known as 3,4-dihydrocoumarin or 1,2-benzodihydropyrone, belongs to the class of organic compounds known as 3,4-dihydrocoumarins. These are 3,4-dihydrogenated coumarins. Coumarin is a bicyclic compound that are 1-benzopyran carrying an oxo group at the 2-position. 3,4-Dihydro-2H-1-benzopyran-2-one exists in all living organisms, ranging from bacteria to humans. 3,4-Dihydro-2H-1-benzopyran-2-one is a sweet, almond, and cinnamon tasting compound. 3,4-Dihydro-2H-1-benzopyran-2-one has been detected, but not quantified, in several different foods, such as green vegetables, pulses, sour cherries, and tarragons. A chromanone that is the 3,4-dihydro derivative of coumarin. |
149.0597 | 105.07 | 2.82 min | [M+H]+ | |
| L-β-Phenylalanine (BioCAD00000012981)
|
166.0863 | 120.07 | 2.89 min | [M+H]+ | |
| Zeanic acid (BioCAD00000030024)
Zeanic acid is found in cereals and cereal products. Zeanic acid is isolated from corn steep liquor. |
204.0302 | 160.04 | 2.85 min | [M-H]- | |
| (+)-isoepoxydon (BioCAD00000539942)
A cyclic ketone that is (-)-phyllostine in which the carbonyl group which is furthest from the hydroxymethyl substituent has been formally reduced to give the corresponding secondary alcohol with S configuration. A metabolite of the patulin pathway in Penicillium urticae." [] |
139.039 | 139.04 | 2.93 min | [M+H-H2O]+ | |
| 3-Isochromanone (BioCAD00000003606)
|
149.0597 | 77.04 | 2.78 min | [M+H]+ | |
| 4-Hydroxycinnamyl aldehyde (BioCAD00000004380)
p-Coumaraldehyde (CAS: 2538-87-6), also known as 4-hydroxycinnamaldehyde or 3-(4-hydroxyphenyl)-2-propenal, belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. p-Coumaraldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, p-coumaraldehyde has been detected, but not quantified in, several different foods, such as red rice, lindens, peaches, white lupines, and evergreen huckleberries. This could make p-coumaraldehyde a potential biomarker for the consumption of these foods. p-Coumaraldehyde is also a constituent of Alpinia galanga (greater galangal) rhizomes and Cucurbita maxima. |
149.0597 | 149.04 | 2.89 min | [M+H]+ |