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 |
|---|---|---|---|---|---|
| Oxytetracycline (BioCAD00000015744)
Oxytetracycline is a tetracycline analog isolated from the actinomycete streptomyces rimosus and used in a wide variety of clinical conditions. [PubChem]Oxytetracycline inhibits cell growth by inhibiting translation. It binds to the 30S ribosomal subunit and prevents the amino-acyl tRNA from binding to the A site of the ribosome. The binding is reversible in nature. Oxytetracycline is lipophilic and can easily pass through the cell membrane or passively diffuses through porin channels in the bacterial membrane. Oxytetracycline is a clinically used broad-spectrum antibacterial antibiotic. It is approved by FDA for use in fish and animal feeds. Oxytetracycline is known as a broad-spectrum antibiotic due to its activity against such a wide range of infections. It was the second of the tetracyclines to be discovered. Oxytetracycline, like other tetracyclines, is used to treat many infections common and rare. Its better absorption profile makes it preferable to tetracycline for moderately severe acne, but alternatives sould be sought if no improvement occurs by 3 months |
461.1554 | 426.11 | 3.71 min | [M+H]+ | |
| (-)-Epicatechin (BioCAD00000000049)
Epicatechin is an antioxidant flavonoid, occurring especially in woody plants as both (+)-catechin and (-)-epicatechin (cis) forms. Catechin is a tannin peculiar to green and white tea because the black tea oxidation process reduces catechins in black tea. Catechin is a powerful, water soluble polyphenol and antioxidant that is easily oxidized. Several thousand types are available in the plant world. As many as two thousand are known to have a flavon structure and are called flavonoids. Catechin is one of them. Green tea is manufactured from fresh, unfermented tea leaves; the oxidation of catechins is minimal, and hence they are able to serve as antioxidants. Researchers believe that catechin is effective because it easily sticks to proteins, blocking bacteria from adhering to cell walls and disrupting their ability to destroy them. Viruses have hooks on their surfaces and can attach to cell walls. The catechin in green tea prevents viruses from adhering and causing harm. Catechin reacts with toxins created by harmful bacteria (many of which belong to the protein family) and harmful metals such as lead, mercury, chrome, and cadmium. From its NMR espectra, there is a doubt on 2 and 3 atoms configuration. It seems to be that they are in trans position. |
289.0718 | 289.07 | 3.57 min | [M-H]- | |
| (+)-Catechin (BioCAD00000000152)
Catechin, also known as cyanidanol or catechuic acid, belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Catechin also belongs to the group of compounds known as flavan-3-ols (or simply flavanols), part of the chemical family of flavonoids. Catechin is one of the 4 catechin known diastereoisomers. Two of the isomers are in trans configuration and are called catechin and the other two are in cis configuration and are called epicatechin. The most common catechin isomer is the (+)-catechin. The other stereoisomer is (-)-catechin or ent-catechin. The most common epicatechin isomer is (-)-epicatechin. Catechin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Catechin is a bitter tasting compound and is associated with the bitterness in tea. Catechin is a plant secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Catechin is an antioxidant flavonoid, occurring especially in woody plants as both Catechin and (-)-Catechin (cis) forms. Outside of the human body, Catechin is found, on average, in the highest concentration in foods, such as blackcurrants (Ribes nigrum), evergreen blackberries (Rubus laciniatus), and blackberries (Rubus) and in a lower concentration in dills (Anethum graveolens), hot chocolates, and medlars (Mespilus germanica). Catechin has also been detected, but not quantified in, several different foods, such as rice (Oryza sativa), apple ciders, peanuts (Arachis hypogaea), fruit juices, and red teas. This could make catechin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Catechin. |
289.0718 | 289.07 | 3.57 min | [M-H]- | |
| N-Acetyltryptophan (BioCAD00000025896)
N-Acetyl-L-tryptophan or N-Acetyltryptophan, belongs to the class of organic compounds known as N-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Acetyltryptophan can also be classified as an alpha amino acid or a derivatized alpha amino acid. Technically, N-Acetyltryptophan is a biologically available N-terminal capped form of the proteinogenic alpha amino acid L-tryptophan. N-acetyl amino acids can be produced either via direct synthesis of specific N-acetyltransferases or via the proteolytic degradation of N-acetylated proteins by specific hydrolases. N-terminal acetylation of proteins is a widespread and highly conserved process in eukaryotes that is involved in protection and stability of proteins (PMID: 16465618). About 85% of all human proteins and 68% of all yeast proteins are acetylated at their N-terminus (PMID: 21750686). Several proteins from prokaryotes and archaea are also modified by N-terminal acetylation. The majority of eukaryotic N-terminal-acetylation reactions occur through N-acetyltransferase enzymes or NAT’s (PMID: 30054468). These enzymes consist of three main oligomeric complexes NatA, NatB, and NatC, which are composed of at least a unique catalytic subunit and one unique ribosomal anchor. The substrate specificities of different NAT enzymes are mainly determined by the identities of the first two N-terminal residues of the target protein. The human NatA complex co-translationally acetylates N-termini that bear a small amino acid (A, S, T, C, and occasionally V and G) (PMID: 30054468). NatA also exists in a monomeric state and can post-translationally acetylate acidic N-termini residues (D-, E-). NatB and NatC acetylate N-terminal methionine with further specificity determined by the identity of the second amino acid. N-acetylated amino acids, such as N-acetyltryptophan can be released by an N-acylpeptide hydrolase from peptides generated by proteolytic degradation (PMID: 16465618). In addition to the NAT enzymes and protein-based acetylation, N-acetylation of free tryptophan can also occur. Many N-acetylamino acids, including N-acetyltryptophan are classified as uremic toxins if present in high abundance in the serum or plasma (PMID: 26317986; PMID: 20613759). Uremic toxins are a diverse group of endogenously produced molecules that, if not properly cleared or eliminated by the kidneys, can cause kidney damage, cardiovascular disease and neurological deficits (PMID: 18287557). N-Acetyltryptophan has also been used as a protein stabilizer. It prevents protein molecules from oxidative degradation by scavenging oxygen dissolved in protein solutions (PMID: 21903216 ). N-Acetyltryptophan has been identified as a catabolite of tryptophan generated by the gut microbiota. After absorption through the intestinal epithelium, tryptophan catabolites enter the bloodstream and are later excreted in the urine (PMID: 28916042). N-Acetyltryptophan is an inhibitor of cytochrome c release and an antagonist of the neurokinin 1 receptor (NK-1R). These inhibitory effects are thought have a useful role in neuroprotection. For instance, in mouse models of amyotrophic lateral sclerosis (ALS) the administration of N-Acetyltryptophan has been shown delay disease onset, extend survival, and ameliorate deterioration in motor performance ALS transgenic mice (PMID: 25986728). N-acetyltryptophan has been shown to significantly reduce blood-brain barrier permeability and improve functional outcome in rat models of traumatic brain injury (PMID: 29256408). N-Acetyltryptophan has also been shown to have a role in preventing hepatic ischemia-reperfusion injury. This is thought to occur through de-activation of the RIP2/caspase/IL-1beta signaling pathway (PMID: 31184936). |
245.0932 | 203.08 | 3.69 min | [M-H]- | |
| 11a-Hydroxytetracycline (BioCAD00000001815)
11a-hydroxytetracycline zwitterion is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxytetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a zwitterion and an an 11a-hydroxytetracyline zwitterion. It is a tautomer of an 11a-hydroxytetracycline. |
461.1554 | 426.12 | 3.71 min | [M+H]+ | |
| N-Acetyl-D-tryptophan (BioCAD00000014531)
The N-acetyl derivative of D-tryptophan." [] |
245.0932 | 74.02 | 3.69 min | [M-H]- | |
| 2-Piperidinone (BioCAD00000024811)
2-Piperidinone is a derivative of piperidine which is an organic compound. Piperidine is a colorless fuming liquid with an odor described as ammoniacal, pepper-like, the name comes from the genus name Piper, which is the Latin word for pepper. Piperidine is a widely used building block and chemical reagent in the synthesis of organic compounds, including pharmaceuticals.The piperidine structural motif is present in numerous natural alkaloids. These include piperine, which gives black pepper the hot taste. This gave the compound its name. |
100.0757 | 100.08 | 3.6 min | [M+H]+ | |
| Catechin (BioCAD00000008087)
Members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives." [] |
289.0718 | 125.02 | 3.57 min | [M-H]- | |
| Oxyterracin (BioCAD00000183904)
|
461.1554 | 426.12 | 3.71 min | [M+H]+ | |
| N-Acetyl-L-leucine (BioCAD00000014542)
N-Acetyl-L-leucine or N-Acetylleucine, belongs to the class of organic compounds known as N-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Acetylleucine can also be classified as an alpha amino acid or a derivatized alpha amino acid. Technically, N-Acetylleucine is a biologically available N-terminal capped form of the proteinogenic alpha amino acid L-lecuine. N-acetyl amino acids can be produced either via direct synthesis of specific N-acetyltransferases or via the proteolytic degradation of N-acetylated proteins by specific hydrolases. N-terminal acetylation of proteins is a widespread and highly conserved process in eukaryotes that is involved in protection and stability of proteins (PMID: 16465618). About 85% of all human proteins and 68% of all yeast proteins are acetylated at their N-terminus (PMID: 21750686). Several proteins from prokaryotes and archaea are also modified by N-terminal acetylation. The majority of eukaryotic N-terminal-acetylation reactions occur through N-acetyltransferase enzymes or NAT’s (PMID: 30054468). These enzymes consist of three main oligomeric complexes NatA, NatB, and NatC, which are composed of at least a unique catalytic subunit and one unique ribosomal anchor. The substrate specificities of different NAT enzymes are mainly determined by the identities of the first two N-terminal residues of the target protein. The human NatA complex co-translationally acetylates N-termini that bear a small amino acid (A, S, T, C, and occasionally V and G) (PMID: 30054468). NatA also exists in a monomeric state and can post-translationally acetylate acidic N-termini residues (D-, E-). NatB and NatC acetylate N-terminal methionine with further specificity determined by the identity of the second amino acid. N-acetylated amino acids, such as N-acetylleucine can be released by an N-acylpeptide hydrolase from peptides generated by proteolytic degradation (PMID: 16465618). In addition to the NAT enzymes and protein-based acetylation, N-acetylation of free leucine can also occur. In particular, N-Acetylleucine can be biosynthesized from L-leucine and acetyl-CoA by the enzyme leucine N-acetyltransferase (EC 2.3.1.66). Excessive amounts N-acetyl amino acids including N-acetylleucine (as well as N-acetylglycine, N-acetylserine, N-acetylglutamine, N-acetylglutamate, N-acetylalanine, N-acetylmethionine and smaller amounts of N-acetylthreonine, N-acetylisoleucine, and N-acetylvaline) can be detected in the urine with individuals with acylase I deficiency, a genetic disorder (PMID: 16465618). Aminoacylase I is a soluble homodimeric zinc binding enzyme that catalyzes the formation of free aliphatic amino acids from N-acetylated precursors. In humans, Aminoacylase I is encoded by the aminoacylase 1 gene (ACY1) on chromosome 3p21 that consists of 15 exons (OMIM 609924). Individuals with aminoacylase I deficiency will experience convulsions, hearing loss and difficulty feeding (PMID: 16465618). ACY1 can also catalyze the reverse reaction, the synthesis of acetylated amino acids. Many N-acetylamino acids, including N-acetylleucine are classified as uremic toxins if present in high abundance in the serum or plasma (PMID: 26317986; PMID: 20613759). Uremic toxins are a diverse group of endogenously produced molecules that, if not properly cleared or eliminated by the kidneys, can cause kidney damage, cardiovascular disease and neurological deficits (PMID: 18287557). |
172.0979 | 130.09 | 3.66 min | [M-H]- | |
| oxytetracycline zwitterion (BioCAD00000547752)
A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group of oxytetracycline; major species at pH 7.3." [] |
461.1554 | 426.12 | 3.71 min | [M+H]+ | |
| Adipate (BioCAD00000005912)
Adipic acid is an important inudstrial dicarboxylic acid with about 2.5 billion kilograms produced per year. It is used mainly in the production of nylon. It occurs relatively rarely in nature. It has a tart taste and is also used as an additive and gelling agent in jello or gelatins. It is also used in some calcium carbonate antacids to make them tart. Adipic acid has also been incorporated into controlled-release formulation matrix tablets to obtain pH-independent release for both weakly basic and weakly acidic drugs. Adipic acid in the urine and in the blood is typically exogenous in origin and is a good biomarker of jello consumption. In fact, a condition known as adipic aciduria is actually an artifact of jello consumption (PMID: 1779643). However, certain disorders (such as diabetes and glutaric aciduria type I.) can lead to elevated levels of adipic acid snd other dicarboxcylic acids (such as suberic acid) in urine (PMID: 17520433; PMID: 6778884). Moreover, adipic acid is also found to be associated with 3-hydroxy-3-methylglutaryl-CoA lyase deficiency, carnitine-acylcarnitine translocase deficiency, malonyl-Coa decarboxylase deficiency, and medium Chain acyl-CoA dehydrogenase deficiency, which are inborn errors of metabolism. Adipic acid is also microbial metabolite found in Escherichia. |
145.0506 | 83.05 | 3.72 min | [M-H]- | |
| (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol (BioCAD00000794953)
Endogenous Metabolite http://dbk.ch.umist.ac.uk/ExactMasses.htm |
289.0718 | 289.07 | 3.57 min | [M-H]- | |
| N-Methyl-2-pyrrolidinone (BioCAD00000014727)
A member of the class of pyrrolidine-2-ones that is pyrrolidin-2-one in which the hydrogen attached to the nitrogen is replaced by a methyl group." [] |
100.0757 | 100.08 | 3.6 min | [M+H]+ | |
| 11a-hydroxytetracycline (BioCAD00000540199)
A member of the class of tetracyclines obtained by selective hydroxylation at position 11a of tetracycline." [] |
461.1554 | 426.12 | 3.71 min | [M+H]+ | |
| Epigallocatechin gallate (BioCAD00000010603)
Epigallocatechin gallate (EGCG) is the principal catechin in tea from Camellia sinensis, the most consumed beverage worldwide (after water). Depending on brew time and temperature, a single cup of green tea may contain 100-200 mg EGCG. To control the dose of EGCG administered in experimental studies, green tea solids (GTS) or capsules of green tea extract standardized to EGCG content are often employed. However, there is considerable variability in the EGCG content of commercially available dietary supplements, ranging from 12-143% of the tablet or capsule weight. While standardizing tea preparations to EGCG or using highly purified EGCG for research presents an important strategy for the conduct of precise studies as well as the ability to replicate experiments, it is worth noting this approach limits the potential contributions and possible synergy with other bioactive tea ingredients, including caffeine and other flavonoids. Human studies of the bioavailability of green tea catechins reveal these compounds to be poorly absorbed, with <0.1% of ingested catechins appearing in blood. Most ingested EGCG is rapidly cleared from blood with an elimination half-life of {approx}3 h and preferentially excreted via bile to the colon. The growing interest in the role of EGCG in health promotion and disease prevention is reflected by an exponential growth of research publications in this field. (J Am Coll Nutr. 2007 Aug;26(4):362S-365S). |
457.0776 | 125.02 | 3.62 min | [M-H]- | |
| 2,5-Dihydro-2,4-dimethyloxazole (BioCAD00000036630)
xi-2,5-Dihydro-2,4-dimethyloxazole is found in animal foods. Aroma constituent of cooked beef, fried bacon, fried chicken and roasted peanuts. |
100.0757 | 100.08 | 3.6 min | [M+H]+ | |
| Methylglutaric acid (BioCAD00000019810)
Methylglutaric acid is a leucine metabolite. A large amount of methylglutaric acid is identified in urine of patients with deficiency of 3-methylglutaconyl coenzyme A hydratase (PMID 6181239). Methylglutaric acid is also found to be associated with 3-hydroxy-3-methylglutaryl-CoA lyase deficiency, another inborn error of metabolism. |
145.0506 | 101.06 | 3.72 min | [M-H]- | |
| piperidin-2-one (BioCAD00000519604)
A delta-lactam that is piperidine which is substituted by an oxo group at position 2." [] |
100.0757 | 100.08 | 3.6 min | [M+H]+ | |
| Vitexin 2'-OβL-rhamnoside (BioCAD00000019403)
A derivative of vitexin having an alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety." [] |
577.1563 | 577.16 | 3.59 min | [M-H]- | |
| 2-Methylglutaric acid (BioCAD00000019663)
2-Methylglutaric acid, also known as alpha-methylglutarate or 2-methylpentanedioate, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. 2-Methylglutaric acid is also classified as an alpha,omega-dicarboxylic acid. It is glutaric acid substituted at position 2 by a methyl group. 2-Methylglutaric acid arises from the microbial metabolism of the isoprenoid alkaloid pristane (PMID: 4327007; PMID: 20143352). |
145.0506 | 101.06 | 3.72 min | [M-H]- | |
| Ct (BioCAD00000781513)
|
289.0718 | 289.07 | 3.57 min | [M-H]- | |
| Saccharin (BioCAD00000017491)
Saccharin, ammonium salt is used as a food additive [EAFUS] (EAFUS: Everything Added to Food in the United States). Saccharin belongs to the family of aromatic homomonocyclic compounds. These are aromatic compounds containing only one ring, which is homocyclic. |
181.9917 | 181.99 | 3.72 min | [M-H]- | |
| N-Acetyl-tryptophan (BioCAD00000776936)
|
245.0932 | 74.03 | 3.69 min | [M-H]- | |
| OXYTETRACYCLINE (BioCAD00000796992)
|
461.1554 | 201.05 | 3.71 min | [M+H]+ | |
| (2R)-2-Hydroxy-2-methylbutanenitrile (BioCAD00000000435)
This compound belongs to the family of Tertiary Alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R ≠H ). |
100.0757 | 100.08 | 3.6 min | [M+H]+ | |
| (S)-2-Aceto-2-hydroxybutanoate (BioCAD00000000912)
(S)-2-Aceto-2-hydroxybutanoic acid is an intermediate in branched chain amino acid metabolism. It is converted from 2-oxobutanoate or 2-hydoxyethyl ThPP via acetolactate synthase. |
145.0506 | 145.05 | 3.72 min | [M-H]- | |
| 1,3-diphenylguanidine (BioCAD00000601930)
Guanidine carrying a phenyl substituent on each of the two amino groups. It is used as an accelerator in the rubber industry." [] |
212.1182 | 212.12 | 3.71 min | [M+H]+ | |
| 2,2-Dimethylsuccinic acid (BioCAD00000020055)
2,2-dimethylsuccinic acid is an alpha,omega-dicarboxylic acid that is succinic acid substituted by two methyl groups at positions 2 and 2 respectively. It derives from a succinic acid. 2,2-Dimethylsuccinic acid, also known as 2,2-dimethylbutanedioate, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. 2,2-Dimethylsuccinic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. |
145.0506 | 101.06 | 3.72 min | [M-H]- | |
| Resorcinol sulfate (BioCAD00000231415)
Resorcinol sulfate is an aryl sulfate that is resorcinol with one of the two hydroxy groups substituted by a sulfo group. It is an aryl sulfate and a member of phenols. It is functionally related to a resorcinol. |
188.9863 | 109.03 | 3.58 min | [M-H]- |