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 |
|---|---|---|---|---|---|
| 4-Methyl-2-oxopentanoate (BioCAD00000004438)
Ketoleucine is an abnormal metabolite that arises from the incomplete breakdown of branched-chain amino acids. Ketoleucine is both a neurotoxin and a metabotoxin. A neurotoxin causes damage to nerve cells and nerve tissues. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of ketoleucine are associated with maple syrup urine disease (MSUD). MSUD is a metabolic disorder caused by a deficiency of the branched-chain alpha-keto acid dehydrogenase complex (BCKDC), leading to a buildup of the branched-chain amino acids (leucine, isoleucine, and valine) and their toxic by-products (ketoacids) in the blood and urine. The symptoms of MSUD often show in infancy and lead to severe brain damage if untreated. MSUD may also present later depending on the severity of the disease. If left untreated in older individuals, during times of metabolic crisis, symptoms of the condition include uncharacteristically inappropriate, extreme, or erratic behaviour and moods, hallucinations, anorexia, weight loss, anemia, diarrhea, vomiting, dehydration, lethargy, oscillating hypertonia and hypotonia, ataxia, seizures, hypoglycemia, ketoacidosis, opisthotonus, pancreatitis, rapid neurological decline, and coma. In maple syrup urine disease, the brain concentration of branched-chain ketoacids can increase 10- to 20-fold. This leads to a depletion of glutamate and a consequent reduction in the concentration of brain glutamine, aspartate, alanine, and other amino acids. The result is a compromise of energy metabolism because of a failure of the malate-aspartate shuttle and a diminished rate of protein synthesis (PMID: 15930465). |
129.0557 | 129.06 | 2.97 min | [M-H]- | |
| 2-Oxohexanoic acid (BioCAD00000002773)
2-Ketohexanoic acid is a potent insulin secretagogue (PMID 7045091). 2-Ketohexanoic acid directly inhibits the ATP-sensitive K+ channel (KATP channel) in pancreatic beta-cells (stimulated in isolated mouse islets), but it is unknown whether direct KATP channel inhibition contributes to insulin release by 2-ketohexanoic acid and related alpha-keto acid anions, which are generally believed to act via beta-cell metabolism (PMID 16014804). |
129.0557 | 129.06 | 2.97 min | [M-H]- | |
| (-)-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]+ | |
| 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]- | |
| 2-((3,5-Dihydroxyphenyl)amino)acetic acid (BioCAD00000174988)
2-((3,5-Dihydroxyphenyl)amino)acetic acid is an alpha-amino acid. |
182.0459 | 138.06 | 2.97 min | [M-H]- | |
| 3,5-Dihydroxyphenylglycine (BioCAD00000173972)
2-amino-2-(3,5-dihydroxyphenyl)acetic acid is an alpha-amino acid. |
182.0459 | 138.06 | 2.97 min | [M-H]- | |
| (2R,3S,4R)-leucocyanidin (BioCAD00000771836)
|
305.0667 | 125.02 | 2.93 min | [M-H]- | |
| 3,5-Dihydroxy-phenylglycine (BioCAD00000003918)
A glycine derivative that is L-alpha-phenylglycine substituted at positions 3 and 5 on the phenyl ring by hydroxy groups." [] |
182.0459 | 138.06 | 2.97 min | [M-H]- | |
| Indole-3-ethanol (BioCAD00000012411)
Tryptophol, also known as indole-3-ethanol, is an indolyl alcohol that is ethanol substituted by a 1H-indol-3-yl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite, an auxin and a plant metabolite. Tryptophol is a catabolite of tryptophan converted by the gut microbiota. After absorption through the intestinal epithelium, tryptophan catabolites enter the bloodstream and are later excreted in the urine (PMID:30120222). Tryptophol production was negatively associated with interferon-gamma production (IFNγ) which suggests that tryptophol has anti-inflammatory properties (PMID:27814509). Tryptophol has also been identified as the hypnotic agent in trypanosomal sleeping sickness, and because it is formed in vivo after ethanol or disulfiram treatment, it is also associated with the study of alcoholism (PMID:7241135). |
144.0808 | 144.08 | 2.94 min | [M+H-H2O]+ | |
| 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]- | |
| (-)-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]+ |