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]+ | |
| Salicylate (BioCAD00000017513)
Salicylic acid is a monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves. It has a role as an antiinfective agent, an antifungal agent, a keratolytic drug, an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor, a plant metabolite, an algal metabolite and a plant hormone. It is a conjugate acid of a salicylate. It is a colorless solid, it is a precursor to and a metabolite of aspirin (acetylsalicylic acid). It is a plant hormone. The name is from Latin salix for willow tree. It is an ingredient in some anti-acne products. Salts and esters of salicylic acid are known as salicylates. Salicylic acid modulates COX1 enzymatic activity to decrease the formation of pro-inflammatory prostaglandins. Salicylate may competitively inhibit prostaglandin formation. Salicylate's antirheumatic (nonsteroidal anti-inflammatory) actions are a result of its analgesic and anti-inflammatory mechanisms. Salicylic acid works by causing the cells of the epidermis to slough off more readily, preventing pores from clogging up, and allowing room for new cell growth. Salicylic acid inhibits the oxidation of uridine-5-diphosphoglucose (UDPG) competitively with nicotinamide adenosine dinucleotide and noncompetitively with UDPG. It also competitively inhibits the transferring of glucuronyl group of uridine-5-phosphoglucuronic acid to the phenolic acceptor. The wound-healing retardation action of salicylates is probably due mainly to its inhibitory action on mucopolysaccharide synthesis. Salicylic acid is biosynthesized from the amino acid phenylalanine. In Arabidopsis thaliana, it can be synthesized via a phenylalanine-independent pathway. |
137.0244 | 93.03 | 4.9 min | [M-H]- | |
| 4-Hydroxybenzoate (BioCAD00000004369)
4-Hydroxybenzoic acid, also known as p-hydroxybenzoate or 4-carboxyphenol, belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. 4-Hydroxybenzoic acid is a white crystalline solid that is slightly soluble in water and chloroform but more soluble in polar organic solvents such as alcohols and acetone. It is a nutty and phenolic tasting compound. 4-Hydroxybenzoic acid exists in all living species, ranging from bacteria to plants to humans. 4-Hydroxybenzoic acid can be found naturally in coconut. It is one of the main catechins metabolites found in humans after consumption of green tea infusions. It is also found in wine, in vanilla, in Açaí oil, obtained from the fruit of the açaí palm (Euterpe oleracea), at relatively high concetrations (892±52 mg/kg). It is also found in cloudy olive oil and in the edible mushroom Russula virescens. It has been detected in red huckleberries, rabbiteye blueberries, and corianders and in a lower concentration in olives, red raspberries, and almonds. In humans, 4-hydroxybenzoic acid is involved in ubiquinone biosynthesis. In particular, the enzyme 4-hydroxybenzoate polyprenyltransferase uses a polyprenyl diphosphate and 4-hydroxybenzoate to produce diphosphate and 4-hydroxy-3-polyprenylbenzoate. This enzyme participates in ubiquinone biosynthesis. 4-Hydroxybenzoic acid can be biosynthesized by the enzyme Chorismate lyase. Chorismate lyase is an enzyme that transforms chorismate into 4-hydroxybenzoate and pyruvate. This enzyme catalyses the first step in ubiquinone biosynthesis in Escherichia coli and other Gram-negative bacteria. 4-Hydroxybenzoate is an intermediate in many enzyme-mediated reactions in microbes. For instance, the enzyme 4-hydroxybenzaldehyde dehydrogenase uses 4-hydroxybenzaldehyde, NAD+ and H2O to produce 4-hydroxybenzoate, NADH and H+. This enzyme participates in toluene and xylene degradation in bacteria such as Pseudomonas mendocina. 4-hydroxybenzaldehyde dehydrogenase is also found in carrots. The enzyme 4-hydroxybenzoate 1-hydroxylase transforms 4-hydroxybenzoate, NAD(P)H, 2 H+ and O2 into hydroquinone, NAD(P)+, H2O and CO2. This enzyme participates in 2,4-dichlorobenzoate degradation and is found in Candida parapsilosis. The enzyme 4-hydroxybenzoate 3-monooxygenase transforms 4-hydroxybenzoate, NADPH, H+ and O2 into protocatechuate, NADP+ and H2O. This enzyme participates in benzoate degradation via hydroxylation and 2,4-dichlorobenzoate degradation and is found in Pseudomonas putida and Pseudomonas fluorescens. 4-Hydroxybenzoic acid is a popular antioxidant in part because of its low toxicity. 4-Hydroxybenzoic acid has estrogenic activity both in vitro and in vivo (PMID 9417843). |
137.0244 | 93.03 | 4.9 min | [M-H]- | |
| 3-Hydroxybenzoate (BioCAD00000003557)
3-Hydroxybenzoic acid, also known as 3-hydroxybenzoate or 3-carboxyphenol, belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. 3-Hydroxybenzoic acid exists in all living organisms, ranging from bacteria to humans. Outside of the human body, 3-hydroxybenzoic acid is found, on average, in the highest concentration in american cranberries and beers. 3-hydroxybenzoic acid has also been detected, but not quantified in a few different foods, such as bilberries, citrus, and corns. As well, 3-Hydroxybenzoic Acid can be found in the pineapple fruit. It can also be formed by a Pseudomonas species from 3-Chlorobenzoic acid. 3-Hydroxybenzoic acid is a monohydroxybenzoic acid. 3-Hydroxybenzoic acid can be obtained by the alkali fusion of 3-sulfobenzoic acid between 210-220 °C. 3-Hydroxybenzoic acid is a component of castoreum, the exudate from the castor sacs of the mature North American beaver (Castor canadensis) and the European beaver (Castor fiber), used in perfumery. |
137.0244 | 93.03 | 4.9 min | [M-H]- | |
| Sodium 4-hydroxy-benzoate (BioCAD00000781534)
|
137.0244 | 93.03 | 4.9 min | [M-H]- | |
| Salicylic acid (BioCAD00000778737)
|
137.0244 | 93.03 | 4.9 min | [M-H]- | |
| 2-Hydroxypurine (BioCAD00000175217)
|
137.0458 | 137.05 | 5.03 min | [M+H]+ | |
| p-Anisaldehyde (BioCAD00000015751)
4-Methoxybenzaldehyde, also known as 4-anisaldehyde or p-formylanisole, belongs to the class of organic compounds known as benzoyl derivatives, with the chemical formula CH3OC6H4CHO. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Anisaldehyde is prepared commercially by oxidation of 4-methoxytoluene (p-cresyl methyl ether) using manganese dioxide to convert a methyl group to the aldehyde group. 4-Methoxybenzaldehyde is a sweet, almond, and anise tasting compound. 4-Methoxybenzaldehyde can be found, on average, in the highest concentration within a few different foods, such as cumins, star anises, and fennels. 4-Methoxybenzaldehyde has also been detected, but not quantified, in several different foods, such as cornmints, anises, herbs and spices, tarragons, and tea. The related ortho isomer has a scent of licorice. It is a colorless liquid with a strong aroma. A solution of para-anisaldehyde in acid and ethanol is a useful stain in thin layer chromatography. Different chemical compounds on the plate can give different colors, allowing easy distinction. It is used as an intermediate in the synthesis of other compounds important in pharmaceuticals and perfumery. |
137.0597 | 51.02 | 9.51 min | [M+H]+ | |
| (2S,3S)-2,3-Dihydro-2,3-dihydroxybenzoate (BioCAD00000000451)
The (2S,3S)-diastereomer of 2,3-dihydroxy-2,3-dihydrobenzoic acid." [] |
137.0244 | 93.03 | 2.99 min | [M-H-H2O]- | |
| desoxyphyllostine (BioCAD00000769950)
|
137.0244 | 137.02 | 4.06 min | [M-H]- | |
| 4-aminobenzoate (BioCAD00000230749)
4-aminobenzoate, also known as para-aminobenzoic acid or paba, is a member of the class of compounds known as aminobenzoic acids. Aminobenzoic acids are benzoic acids containing an amine group attached to the benzene moiety. 4-aminobenzoate is soluble (in water) and a weakly acidic compound (based on its pKa). 4-aminobenzoate can be found in a number of food items such as babassu palm, nectarine, java plum, and black cabbage, which makes 4-aminobenzoate a potential biomarker for the consumption of these food products. Aminobenzoic acid (a benzoic acid with an amino group) can refer to: 4-Aminobenzoic acid (p-aminobenzoic acid or para-aminobenzoic acid) 3-Aminobenzoic acid (m-aminobenzoic acid or meta-aminobenzoic acid) 2-aminobenzoic acid (o-aminobenzoic acid or ortho-aminobenzoic acid, Anthranilic acid) . |
137.0471 | 138.05 | 2.29 min | [M+H]+ | |
| 1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate (BioCAD00000001689)
1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid is a cyclohexadienecarboxylic acid. It is a conjugate acid of a 1,6-dihydroxycyclohexa-2,4-dienecarboxylate. |
137.0244 | 93.03 | 2.93 min | [M-H-H2O]- | |
| 5-Methylpyrazine-2-carboxylic Acid (BioCAD00000176640)
|
137.0356 | 93.05 | 1.3 min | [M-H]- | |
| Phenyl acetate (BioCAD00000016155)
Phenol acetate appears as a clear colorless liquid with a sweetish solvent odor. Difficult to ignite. Used as a laboratory reagent and in the production of some organic chemicals. Phenyl acetate is an acetate ester obtained by the formal condensation of phenol with acetic acid. It is a member of phenyl acetates and a member of benzenes. It is functionally related to a phenol. Phenyl acetate is a natural product found in Arabidopsis thaliana and Euglena gracilis with data available. Phenyl Acetate is an aromatic fatty acid metabolite of phenylalanine with potential antineoplastic activity. Naturally occurring in mammals, phenylacetate induces differentiation, growth inhibition, and apoptosis in tumor cells. Implicated mechanisms of action include decreased protein prenylation, activation of the peroxisome proliferation-activated receptors, inhibition of DNA methylation, and depletion of glutamine. (NCI04) Phenyl acetate is a metabolite found in or produced by Saccharomyces cerevisiae. |
137.0597 | 65.04 | 9.51 min | [M+H]+ | |
| 3-Pyridylacetic acid (BioCAD00000019963)
3-Pyridylacetic acid is a breakdown product of nicotine (and other tobacco alkaloids) and is part of the nicotine degradation pathway. It is formed from 4-(3-pyridyl)-butanoate. One alkaloid in particular, myosmine, appears to be a major source for 3-pyridylacetic acid. The alkaloid myosmine is present not only in tobacco products but also in various foods. Myosmine is easily nitrosated, yielding 4-hydroxy-1-(3-pyridyl)-1-butanone (HPB) and the esophageal tobacco carcinogen N'-nitrosonornicotine. The two major metabolites of myosmine metabolism have been identified as 3-pyridylacetic acid (20-26%) and 4-oxo-4-(3-pyridyl)butyric acid (50-60%) (PMID:16079272). 3-pyridylacetatic acid is an analog of nicotinic acid. (PMID 13898750). |
137.0471 | 92.05 | 1.38 min | [M]+ | |
| 2-Pyridylacetic acid (BioCAD00000055791)
2-Pyridylacetic acid is a metabolite of betahistine. Betahistine hydrochloride (brand names Serc, Hiserk, Betaserc) is an antivertigo drug. It was first registered in Europe in 1970 for the treatment of Ménière's disease. It is commonly prescribed to patients with balance disorders or to alleviate vertigo symptoms associated with Ménière's disease. (Wikipedia) |
137.0471 | 92.05 | 1.38 min | [M]+ | |
| 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]+ | |
| Phenyl acetate (BioCAD00000016156)
Phenyl acetate, also known as acetylphenol, is an aromatic fatty acid metabolite of phenylalanine with potential antineoplastic activity. Naturally occurring in mammals, phenylacetate induces differentiation, growth inhibition, and apoptosis in tumor cells. Its mechanisms of action include decreased protein prenylation, activation of the peroxisome proliferation-activated receptors, inhibition of DNA methylation, and depletion of glutamine. Phenyl acetate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Phenyl acetate has a phenolic-like taste. |
137.0597 | 65.04 | 9.51 min | [M+H]+ | |
| Salicylic acid (BioCAD00000778734)
|
137.0244 | 93.03 | 5.08 min | [M-H]- | |
| 3-Methoxybenzaldehyde (BioCAD00000028809)
3-Methoxybenzaldehyde is found in cloves. Anisaldehyde, or anisic aldehyde, is an organic compound that consists of a benzene ring substituted with an aldehyde and a methoxy group. It is a clear colorless liquid with a strong aroma. It comes in 3 varieties, ortho, meta, and para in which the two functional groups (methoxy and aldehyde) are alpha, beta, and gamma, respectively to each other. The unmodified term anisaldehyde generally refers to the para isomer. Anisaldehyde is found in anise, from which it gets its name. It is similar in structure to vanillin. (Wikipedia |
137.0597 | 51.02 | 9.51 min | [M+H]+ | |
| Imidazole lactate (BioCAD00000012365)
A 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group." [] |
137.0356 | 93.05 | 1.23 min | [M-H2O-H]- | |
| 8-Hydroxypurine (BioCAD00000576814)
|
137.0458 | 137.05 | 2.35 min | [M+H]+ | |
| (1R,6S)-1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate (BioCAD00000000331)
|
137.0244 | 93.03 | 2.77 min | [M-H-H2O]- | |
| (2Z,4E)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoic acid (BioCAD00000530183)
A muconic semialdehyde that is 6-oxohexa-2,4-dienoic acid which is substituted by a hydroxy group at position 2 and a methyl group at position 5 (the 2Z,4E isomer)." [] |
137.0244 | 93.03 | 7.36 min | [M-H-H2O]- | |
| 4-Hydroxyphenylacetaldehyde (BioCAD00000004404)
4-Hydroxyphenylacetaldehyde is a byproduct of tyrosine metabolism. |
137.0597 | 137.06 | 4.45 min | [M+H]+ | |
| 2-Hydroxyacetophenone (BioCAD00000002561)
A monohydroxyacetophenone that is acetophenone in which one of the methyl hydrogens has been replaced by a hydroxy group." [] |
137.0597 | 137.06 | 5.77 min | [M+H]+ | |
| Vanillyl alcohol (BioCAD00000019279)
4-Hydroxy-3-methoxybenzenemethanol, also known as 4-hydroxy-3-methoxybenzyl alcohol or 3-methoxy-4-hydroxybenzyl alcohol, 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. 4-Hydroxy-3-methoxybenzenemethanol is a drug. 4-Hydroxy-3-methoxybenzenemethanol is a sweet, anise, and balsam tasting compound. 4-hydroxy-3-methoxybenzenemethanol has been detected, but not quantified, in fruits and herbs and spices. This could make 4-hydroxy-3-methoxybenzenemethanol a potential biomarker for the consumption of these foods. |
137.0597 | 137.07 | 2.41 min | [M+H-H2O]+ | |
| Inosine (BioCAD00000785580)
|
137.0458 | 95.09 | 2.91 min | [M+H]+ | |
| 3-Aminobenzamide (BioCAD00000175763)
3-aminobenzamide is a substituted aniline that is benzamide in which one of the meta- hydrogens is replaced by an amino group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a member of benzamides and a substituted aniline. |
137.0709 | 137.07 | 5.69 min | [M+H]+ |