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 |
|---|---|---|---|---|---|
| Hypoxanthine (BioCAD00000012307)
Hypoxanthine, also known as purine-6-ol or Hyp, belongs to the class of organic compounds known as purines. Purines are a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Hypoxanthine is also classified as an oxopurine, Hypoxanthine is a naturally occurring purine derivative and a reaction intermediate in the metabolism of adenosine and in the formation of nucleic acids by the nucleotide salvage pathway. Hypoxanthine exists in all living species, ranging from bacteria to plants to humans. Hypoxanthine has been detected, but not quantified in, several different foods, such as radish (var.), mountain yams, welsh onions, greenthread tea, and common beets. Hypoxanthine is occasionally found as a constituent of nucleic acids, where it is present in the anticodon of tRNA in the form of its nucleoside inosine. Biologically, hypoxanthine can be formed a number of ways. For instance, it is one of the products of the action of xanthine oxidase on xanthine. However, more frequently xanthine is formed from oxidation of hypoxanthine by xanthine oxidoreductase. The enzyme hypoxanthine-guanine phosphoribosyltransferase converts hypoxanthine into IMP in the nucleotide salvage pathway. Hypoxanthine is also a spontaneous deamination product of adenine. Under normal circumstances hypoxanthine is readily converted to uric acid. In this process, hypoxanthine is first oxidized to xanthine, which is further oxidized to uric acid by xanthine oxidase. Molecular oxygen, the oxidant in both reactions, is reduced to H2O2 and other reactive oxygen species. In humans, uric acid is the final product of purine degradation and is excreted in the urine. Within humans, hypoxanthine participates in a number of other enzymatic reactions. In particular, hypoxanthine and ribose 1-phosphate can be biosynthesized from inosine through its interaction with the enzyme purine nucleoside phosphorylase. Hypoxanthine is also involved in the metabolic disorder called the purine nucleoside phosphorylase deficiency. Purine nucleoside phosphorylase (PNP) deficiency is a disorder of the immune system (primary immunodeficiency) characterized by recurrent infections, neurologic symptoms, and autoimmune disorders. PNP deficiency causes a shortage of white blood cells, called T-cells, that help fight infection. Affected individuals develop neurologic symptoms, such as stiff or rigid muscles (spasticity), uncoordinated movements (ataxia), developmental delay, and intellectual disability. PNP deficiency is associated with an increased risk to develop autoimmune disorders, such as autoimmune hemolytic anemia, idiopathic thrombocytopenic purpura (ITP), autoimmune neutropenia, thyroiditis, and lupus. |
137.0458 | 137.05 | 1.28 min | [M+H]+ | |
| Allopurinol (BioCAD00000026108)
Allopurinol is only found in individuals that have used or taken this drug. It is a xanthine oxidase inhibitor that decreases uric acid production. It also acts as an antimetabolite on some simpler organisms. [PubChem]Allopurinol and its active metabolite, oxypurinol, inhibits the enzyme xanthine oxidase, blocking the conversion of the oxypurines hypoxanthine and xanthine to uric acid. Elevated concentrations of oxypurine and oxypurine inhibition of xanthine oxidase through negative feedback results in a decrease in the concentrations of uric acid in the serum and urine. Allopurinol also facilitates the incorporation of hypoxanthine and xanthine into DNA and RNA, leading to a feedback inhibition of de novo purin synthesis and a decrease in serum uric acid concentrations as a result of an increase in nucleotide concentration. |
137.0458 | 137.05 | 1.23 min | [M+H]+ | |
| (+)-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]- | |
| Homovanillate (BioCAD00000012176)
Homovanillic acid (HVA), also known as homovanillate, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. HVA is also classified as a catechol. HVA is a major catecholamine metabolite that is produced by a consecutive action of monoamine oxidase and catechol-O-methyltransferase on dopamine. HVA is typically elevated in patients with catecholamine-secreting tumors (such as neuroblastoma, pheochromocytoma, and other neural crest tumors). HVA levels are also used in monitoring patients who have been treated for these kinds tumors. HVA levels may also be altered in disorders of catecholamine metabolism such as monoamine oxidase-A (MOA) deficiency. MOA deficiency can cause decreased urinary HVA values, while a deficiency of dopamine beta-hydrolase (the enzyme that converts dopamine to norepinephrine) can cause elevated urinary HVA values. Within humans, HVA participates in a number of enzymatic reactions. In particular, HVA and pyrocatechol can be biosynthesized from 3,4-dihydroxybenzeneacetic acid and guaiacol. This reaction is catalyzed by the enzyme known as catechol O-methyltransferase. In addition, HVA can be biosynthesized from homovanillin through the action of the enzyme known aldehyde dehydrogenase. HVA has recently been found in a number of beers and appears to arise from the fermentation process (https://doi.org/10.1006/fstl.1999.0593). HVA is also a metabolite of Bifidobacterium (PMID: 24958563) and the bacterial breakdown of dietary flavonoids. Dietary flavonols commonly found in tomatoes, onions, and tea, can lead to significantly elevated levels of urinary HVA (PMID: 20933512). Likewise, the microbial digestion of hydroxytyrosol (found in olive oil) can also lead to elevated levels of HVA in humans (PMID: 11929304). |
181.0506 | 137.08 | 3.78 min | [M-H]- | |
| Dihydromyricetin (BioCAD00000010069)
Dihydromyricetin |
303.0499 | 137.02 | 27.83 min | [M+H-H2O]+ | |
| 2-Hydroxypurine (BioCAD00000175217)
|
137.0458 | 137.05 | 5.03 min | [M+H]+ | |
| Matairesinol (BioCAD00000013749)
Matairesinol belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Matairesinol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, matairesinol is found, on average, in the highest concentration in a few different foods such as sesame, burdocks, and flaxseeds, and in a lower concentration in oats, asparagus, and poppies. Matairesinol has also been detected, but not quantified in, several different foods, such as silver lindens, tamarinds, cherry tomato, skunk currants, and fireweeds. This could make matairesinol a potential biomarker for the consumption of these foods. Matairesinol is composed of gamma-butyrolactone in which the 3 and 4 positions are substituted by 4-hydroxy-3-methoxybenzyl groups (the 3R,4R-diastereomer). |
359.1489 | 137.06 | 5.95 min | [M+H]+ | |
| Lathyrine (BioCAD00000013244)
L-Lathyrine is a non-proteinogenic L-alpha-amino acid. Lathyrine is a natural product found in Lathyrus tingitanus and Euglena gracilis with data available. |
182.0798 | 137.08 | 2.55 min | [M]+ | |
| 3,4-Dimethoxybenzoic acid (BioCAD00000055257)
3,4-dimethoxybenzoic acid belongs to the family of M-methoxybenzoic Acids and Derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group |
181.0506 | 137.06 | 3.78 min | [M-H]- | |
| p-Hydroxybenzoic acid-O-glucoside (BioCAD00000809412)
|
299.0772 | 137.01 | 3.12 min | [M-H]- | |
| Vanillylamine (BioCAD00000019280)
Vanillylamine is prepared by reacting vanillin with hydroxylamine or the salts thereof in the presence of an organic salt, which may optionally be produced in situ, wherein the reaction is carried out in an inorganic or organic acid as diluent, and subsequently hydrogenating the resulting vanillyloxime with hydrogen in the presence of a suitable catalyst and an organic and/or inorganic acid.It inhibits microsomal enzyme function; RN given refers to parent cpd. Vanillylamine is a component of capsaicin.In Pseudomonas fluorescens B56 under growing conditions, the cells metabolized vanillylamine to vanillin, and vanillin to vanillic acid and a small amount of vanillyl alcohol. Under non-growing conditions, the cells produced vanillin, vanillic acid and protocatechuic acid from vanillylamine, and vanillic acid supplied to the medium was converted to protocatechuic acid. It is thus suggested that vanillylamine is metabolized to vanillic acid through vanillin by Pseudomonas fluorescens B56 in a rich medium, however, in a starving medium, the bacterial strain further metabolizes vanillic acid to protocatechuic acid. The vanillylamine metabolic activity was slowly induced by the substrate. |
136.0757 | 137.05 | 1.35 min | [M+H-H2O]+ | |
| 2-Deoxyinosine (BioCAD00000778853)
|
505.179 | 137.05 | 2.26 min | [2M+H]+ | |
| 4-Hydroxybenzoyl glucose (BioCAD00000229739)
4-hydroxybenzoyl glucose, also known as 1-O-P-hydroxybenzoyl-β-D-glucose, is a member of the class of compounds known as hexoses. Hexoses are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. 4-hydroxybenzoyl glucose is soluble (in water) and a very weakly acidic compound (based on its pKa). 4-hydroxybenzoyl glucose can be found in common thyme, which makes 4-hydroxybenzoyl glucose a potential biomarker for the consumption of this food product. |
299.0772 | 137.02 | 3.85 min | [M-H]- | |
| (-)-Pinoresinol (BioCAD00000000083)
An enantiomer of pinoresinol having (-)-1R,3aS,4R,6aS-configuration." [] |
359.1489 | 137.06 | 5.95 min | [M+H]+ | |
| Isohomovanillic acid (BioCAD00000019604)
Isohomovanillic acid is a deaminated metabolite of catecholamines formed by the enzyme catechol-O-methyltransferase (COMT; EC 2.1.1.6) which catalyzes the transfer of a methyl group from S-adenosylmethionine to catecholamines, including the neurotransmitters dopamine, epinephrine, and norepinephrine. This O-methylation results in one of the major degradative pathways of the catecholamine transmitters. (OMIM 116790). |
181.0506 | 137.06 | 3.78 min | [M-H]- | |
| Benzoic acid + 1O, O-Hex (BioCAD00000782066)
|
299.0772 | 137.02 | 3.12 min | [M-H]- | |
| Naphtho[2,3-b]furan-9(4H)-one, 4,8-bis(acetyloxy)-4a,5,6,7,8,8a-hexahydro-3,4a,5-trimethyl-, (4S,4aR,5S,8S,8aS) (BioCAD00000792844)
|
331.154 | 137.06 | 4.77 min | [M+H-H2O]+ | |
| 3-Deshydroxysappanol Trimethyl Ether (BioCAD00000809127)
derivative |
331.154 | 137.06 | 4.77 min | [M+H]+ | |
| desoxyphyllostine (BioCAD00000769950)
|
137.0244 | 137.02 | 4.06 min | [M-H]- | |
| Carissanol (BioCAD00000027660)
Carissanol is found in fruits. Carissanol is a constituent of Carissa edulis (agam) |
359.1489 | 137.06 | 5.95 min | [M+H-H2O]+ | |
| proatranorin I (BioCAD00000532175)
Major microspecies at pH 7.3." [] |
341.1031 | 137.04 | 5.42 min | [M-H-H2O]- | |
| 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol (BioCAD00000032704)
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol is present in food as an artifact arising from reaction of |
211.0965 | 137.06 | 2.76 min | [M+H]+ | |
| 3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid (BioCAD00000055806)
3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid is a metabolite of carbidopa. Carbidopa (Lodosyn) is a drug given to people with Parkinson's disease in order to inhibit peripheral metabolism of levodopa. This property is significant in that it allows a greater proportion of peripheral levodopa to cross the blood brain barrier for central nervous system effect. (Wikipedia) |
211.0965 | 137.06 | 2.76 min | [M+H]+ | |
| Glicophenone (BioCAD00000032094)
Glicophenone is found in herbs and spices. Glicophenone is a constituent of Chinese licorice, Glycyrrhiza uralensis |
359.1489 | 137.04 | 5.95 min | [M+H]+ | |
| Ethyl isopropyl disulfide (BioCAD00000030111)
Ethyl isopropyl disulfide is found in onion-family vegetables. Ethyl isopropyl disulfide is a constituent of Allium cepa (onion) juice. |
137.0453 | 137.05 | 1.91 min | [M+H]+ | |
| Hydroxytyrosol Acetate (BioCAD00000181777)
|
179.0703 | 137.06 | 5.78 min | [M+H-H2O]+ | |
| Atraric acid (BioCAD00000232153)
Methyl beta-orcinolcarboxylate is a 4-hydroxybenzoate ester. Methyl 2,4-dihydroxy-3,6-dimethylbenzoate has been reported in Usnea undulata, Stereocaulon alpinum, and other organisms with data available. |
197.0808 | 137.06 | 2.15 min | [M+H]+ | |
| 2,6-Dimethoxybenzoic acid (BioCAD00000027014)
2,6-Dimethoxybenzoic acid is a polyphenol compound found in foods of plant origin (PMID: 20428313) |
181.0506 | 137.06 | 3.78 min | [M-H]- | |
| Methyl ferulate (BioCAD00000228897)
Methyl ferulate, also known as methyl ferulic acid, belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Methyl ferulate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Methyl ferulate can be found in garden onion, which makes methyl ferulate a potential biomarker for the consumption of this food product. |
209.0808 | 137.06 | 4.76 min | [M+H]+ | |
| [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate (BioCAD00000775863)
|
461.1301 | 137.02 | 3.76 min | [M-H]- |