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
Phenylethanolamine (BioCAD00000016176)

2-Hydroxyphenethylamine, also known as beta-phenethanolamine or 2-amino-1-phenylethanol, belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. It is the simplest member of the class of phenylethanolamines that is 2-aminoethanol bearing a phenyl substituent at the 1-position. 2-Hydroxyphenethylamine exists in all living organisms, ranging from bacteria to humans. 2-Hydroxyphenethylamine ia an amine found in the brain. It may be modulator of sympathetic functions. Its derivatives are adrenergic agonists and antagonists.

120.0808 120.08 2.54 min [M+H-H2O]+
N,N-Dimethylaniline N-oxide (BioCAD00000014837)

Dimethylaniline-N-oxide is a substrate for Dimethylaniline monooxygenase 4, Dimethylaniline monooxygenase 3, Dimethylaniline monooxygenase 1, Dimethylaniline monooxygenase 5, Putative dimethylaniline monooxygenase 6 and Dimethylaniline monooxygenase 2.

120.0808 120.08 2.54 min [M+H-H2O]+
Indoline (BioCAD00000181919)

Indoline is a member of indoles.

120.0808 120.08 2.54 min [M+H]+
4-Hydroxy-2,6-dimethylaniline (BioCAD00000004338)

4-Hydroxy-2,6-dimethylaniline is a metabolite of lidocaine. Lidocaine, Xylocaine, or lignocaine is a common local anesthetic and antiarrhythmic drug. Lidocaine is used topically to relieve itching, burning and pain from skin inflammations, injected as a dental anesthetic or as a local anesthetic for minor surgery. (Wikipedia)

120.0808 120.08 2.54 min [M+H-H2O]+
2-(2-methylpyridin-3-yl)ethanol (BioCAD00000773432)

120.0808 120.08 2.1 min [M+H-H2O]+
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]+
L-Threonine (BioCAD00000013147)

Threonine (Thr) or L-threonine is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (–NH2) and carboxyl (–COOH) functional groups, along with a side chain (R group) specific to each amino acid. L-threonine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Threonine is found in all organisms ranging from bacteria to plants to animals. It is classified as a polar, uncharged (at physiological pH), aliphatic amino acid. Threonine is sometimes considered as a branched chain amino acid. Threonine was actually the last of the 20 amino acids to be discovered (in 1938). It was named threonine because it was similar in structure to threonic acid, a four-carbon monosaccharide. Threonine is an essential amino acid in humans, meaning the body cannot synthesize it and that it must be obtained from the diet. Foods high in threonine include cottage cheese, poultry, fish, meat, lentils, black turtle bean and sesame seeds. Adult humans require about 20 mg/kg body weight/day. In plants and microorganisms, threonine is synthesized from aspartic acid via alpha-aspartyl-semialdehyde and homoserine. In proteins, the threonine residue is susceptible to numerous posttranslational modifications. The hydroxyl side-chain can undergo O-linked glycosylation and phosphorylation through the action of a threonine kinase. Threonine is abundant in human plasma, particularly in newborns. Severe deficiency of threonine causes neurological dysfunction and lameness in experimental animals. Threonine is an immunostimulant which promotes the growth of thymus gland. It also can probably promote cell immune defense function. The threonine content of most of the infant formulas currently on the market is approximately 20% higher than the threonine concentration in human milk. Due to this high threonine content the plasma threonine concentrations are up to twice as high in premature infants fed these formulas than in infants fed human milk. The whey proteins which are used for infant formulas are sweet whey proteins. Sweet whey results from cheese production. Increasing the threonine plasma concentrations leads to accumulation of threonine and glycine in the brain. Such accumulation affects the neurotransmitter balance which may have consequences for the brain development during early postnatal life. Thus, excessive threonine intake during infant feeding should be avoided. (PMID 9853925). Threonine is metabolized in at least two ways. In many animals it is converted to pyruvate via threonine dehydrogenase. An intermediate in this pathway can undergo thiolysis with CoA to produce acetyl-CoA and glycine. In humans the gene for threonine dehydrogenase is an inactive pseudogene, so threonine is converted to alpha-ketobutyrate.

120.0655 74.06 0.93 min [M+H]+
1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one (BioCAD00000035816)

1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one is found in alcoholic beverages. Proline-derived Maillard product. 1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one is a constituent of wort and beer. 1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one is a flavouring ingredient.

120.0808 120.08 2.54 min [M+H-H2O]+
6,7-dihydro-5H-cyclopenta[c]pyridine (BioCAD00001960670)

120.0808 120.08 2.07 min [M+H]+
Isoindoline (BioCAD00000182057)

120.0808 120.08 3.22 min [M+H]+
2,5-Xylidine (BioCAD00000003069)

A primary arylamine that is aniline in which the hydrogens at the 2- and 5-positions are replaced by methyl groups. It is used in the manufacture of dyes and other chemicals." []

120.0819 120.08 2.58 min [M-H]-
3,5-Dimethylaniline (BioCAD00000175973)

3,5-xylidine is a dark brown liquid. (NTP, 1992)

120.0819 120.08 2.58 min [M-H]-
Anthranilate (BioCAD00000006658)

2-Aminobenzoic acid, also known as anthranilic acid or O-aminobenzoate, belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety. Within humans, 2-aminobenzoic acid participates in a number of enzymatic reactions. In particular, 2-aminobenzoic acid and formic acid can be biosynthesized from formylanthranilic acid through its interaction with the enzyme kynurenine formamidase. In addition, 2-aminobenzoic acid and L-alanine can be biosynthesized from L-kynurenine through its interaction with the enzyme kynureninase. It is a substrate of enzyme 2-Aminobenzoic acid hydroxylase in benzoate degradation via hydroxylation pathway (KEGG). In humans, 2-aminobenzoic acid is involved in tryptophan metabolism. Outside of the human body, 2-Aminobenzoic acid has been detected, but not quantified in several different foods, such as mamey sapotes, prairie turnips, rowals, natal plums, and hyacinth beans. This could make 2-aminobenzoic acid a potential biomarker for the consumption of these foods. 2-Aminobenzoic acid is a is a tryptophan-derived uremic toxin with multidirectional properties that can affect the hemostatic system. Uremic syndrome may affect any part of the body and can cause nausea, vomiting, loss of appetite, and weight loss. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. It can also cause changes in mental status, such as confusion, reduced awareness, agitation, psychosis, seizures, and coma.

120.0444 92.05 4.45 min [M+H-H2O]+
homoserine (BioCAD00000500258)

An alpha-amino acid that is glycine substituted at the alpha-position by a 2-hydroxyethyl group." []

120.0655 74.06 0.71 min [M+H]+
L-Homoserine (BioCAD00000013053)

Homoserine is a more reactive variant of the amino acid serine. In this variant, the hydroxyl side chain contains an additional CH2 group which brings the hydroxyl group closer to its own carboxyl group, allowing it to chemically react to form a five-membered ring. This occurs at the point that amino acids normally join to their neighbours in a peptide bond. Homoserine is therefore unsuitable for forming proteins and has been eliminated from the repertoire of amino acids used by living things. Homoserine is the final product on the C-terminal end of the N-terminal fragment following a cyanogen bromide cleavage. (wikipedia). Homoserine is also a microbial metabolite.

120.0655 56.05 8.96 min [M+H]+
1H-Benzotriazole (BioCAD00000174954)

1,2,3-benzotriazole appears as white to light tan crystals or white powder. No odor. (NTP, 1992) Benzotriazole is the simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring. It has a role as an environmental contaminant and a xenobiotic.

120.0556 120.06 0.38 min [M+H]+
Hydroxyphenethylamine (BioCAD00000231985)

120.0808 77.04 5.09 min [M+H-H2O]+
D-Threonine (BioCAD00000179810)

2-amino-3-hydroxybutanoic acid is an alpha-amino acid that is butanoic acid substituted by an amino group at position 2 and a hydroxy group at position 3. It has a role as a plant metabolite. DL-Threonine is a natural product found in Saccharomyces cerevisiae with data available.

120.0655 56.05 8.96 min [M+H]+
2-phenylethanimine (BioCAD00000566065)

120.0808 91.05 5.09 min [M+H]+
3-Dimethylaminophenol (BioCAD00000384427)

3-dimethylaminophenol appears as needles (from ligroin) or a dark gray solid. (NTP, 1992)

120.0808 122.07 2.62 min [M+H-H2O]+
benzotriazole (BioCAD00000580250)

The simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring." []

120.0556 120.06 0.38 min [M+H]+
2,4,6-Trimethylpyridine (BioCAD00000175475)

Collidine appears as a clear colorless liquid. Less dense than water and insoluble in water. Hence floats on water. Vapors heavier than air. Produces toxic oxides of nitrogen during combustion. Used to make other chemicals. 2,4,6-Trimethylpyridine is a member of methylpyridines.

120.0819 120.08 2.58 min [M-H]-
5H-Pyrrolo[2,3-b]pyrazine (BioCAD00000176796)

120.0556 120.06 0.38 min [M+H]+
5H-Pyrrolo[3,2-d]pyrimidine (BioCAD00000176797)

120.0556 120.06 0.38 min [M+H]+
4-Azabenzimidazole (BioCAD00000176147)

4-azabenzimidazole is the [4,5-b]-fused isomer of imidazopyridine.

120.0556 120.06 0.38 min [M+H]+
2-Methylserine (BioCAD00000002686)

The L-enantiomer of 2-methylserine." []

120.0655 74.06 0.67 min [M+H]+
2-Methoxy-5-methylaniline (BioCAD00000232961)

120.0808 122.04 2.62 min [M+H-H2O]+
2-(2-aminoethyl)phenol (BioCAD00000484076)

120.0808 121.07 2.62 min [M+H-H2O]+
D-Homoserine (BioCAD00000375439)

D-homoserine is the D-enantiomer of homoserine. It is a homoserine and a D-alpha-amino acid. It is an enantiomer of a L-homoserine. It is a tautomer of a D-homoserine zwitterion. D-Homoserine is a natural product found in Lathyrus latifolius with data available.

120.0655 74.06 1.37 min [M+H]+
Aminophenetole (BioCAD00000177899)

120.0808 77.04 6.49 min [M+H-H2O]+