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
Oleamide (BioCAD00000015524)

Oleamide is an amide of the fatty acid oleic acid. It is an endogenous substance: it occurs naturally in the body of animals. It accumulates in the cerebrospinal fluid during sleep deprivation and induces sleep in animals. It is being studied as a potential medical treatment for mood and sleep disorders, and cannabinoid-regulated depression. The mechanism of action of oleamide's sleep inducing effects is an area of current research. It is likely that oleamide interacts with multiple neurotransmitter systems. Oleamide is structurally related to the endogenous cannabinoid anandamide, and has the ability to bind to the CB1 receptor as a full agonist.

282.2791 97.1 7.02 min [M+H]+
Pimelate (BioCAD00000016337)

Pimelic acid, also known as heptanedioic acid is a dicarboxylic acid. Derivatives of pimelic acid are involved in the biosynthesis of the amino acid called lysine. Pimelic acid is one methylene longer than a related dicarboxylic acid, adipic acid, a precursor to many polyesters and polyamides. Pimelic acid is essential for the synthesis of biotin (also called vitamin B7). Biotin is a heterocyclic, S-containing monocarboxylic acid that is made from two precursors, alanine and pimeloyl-CoA. Biotin is important in fatty acid synthesis, branched-chain amino acid catabolism, and gluconeogenesis. Biotin is found in a wide range of foods. Likewise, intestinal bacteria synthesize biotin, which is then absorbed by the host animal. Pimelic acid (which is the precursor for pimeloyl-CoA) is synthesized in many bacteria via a head-to-tail incorporation of acetate units through a modified fatty acid synthetic pathway using O-methyl esters disguised to resemble the canonical intermediates of the fatty acid synthetic pathway (PMID:21435937). Some bacteria and yeast synthesize pimelic acid not by biosynthesis, but via cleavage of longer chain fatty acids (such as linolenic acid) via a cytochrome P450-like enzyme (PMID:28196402, 21435937, 3236079). Pimelic acid is excreted in elevated amounts in the urine of individuals with mitochondrial beta-oxidation disorders and peroxisomal beta oxidation disorders (PMID:1527989)

159.0663 97.07 4.56 min [M-H]-
13E-Docosenamide (BioCAD00001530755)

338.3417 97.1 7.38 min [M+H]+
trans-8-Elaidic acid (BioCAD00000231335)

trans-8-elaidic acid

283.2631 97.1 12.04 min [M+H]+
2-Butyloctyl sulfate (BioCAD00000002370)

265.1479 97.14 6.52 min [M-H]-
Paullinic acid (BioCAD00000015921)

Paullinic acid is found in fats and oils. Paullinic acid is isolated from herring oil and rapeseed oil and from various Sapindacea

293.2839 97.1 10.45 min [M+H-H2O]+
5-Dihydroxyhept-6-enoic acid (BioCAD00000176597)

159.0663 97.07 4.42 min [M-H]-
N-Acetylmuramic acid 6-phosphate (BioCAD00000014578)

N-acetylmuramic acid 6-phosphate is a member of muramic acids. It has a role as an Escherichia coli metabolite. It is functionally related to a N-acetylmuramic acid. It is a conjugate acid of a N-acetylmuramate 6-phosphate. N-Acetylmuramic acid 6-phosphate is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). MurNAc-6-P is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).

372.0701 97.12 1.66 min [M-H]-
2-Methyladipic acid (BioCAD00000026930)

not found

159.0663 97.07 4.79 min [M-H]-
(2R,3R)-3-Methylornithine (BioCAD00000000422)

145.0982 97.08 11.47 min [M-H]-
Pulegenone (BioCAD00000032599)

Pulegenone is found in herbs and spices. Pulegenone is found in citronella and peppermint oil

156.1383 97.08 8.66 min [M+NH4]+
Paullinic acid (BioCAD00000031811)

Paullinic acid is found in fats and oils. Paullinic acid is isolated from herring oil and rapeseed oil and from various Sapindacea

293.2839 97.1 6.25 min [M+H-H2O]+
4-Methyl-2-pentenoic acid (BioCAD00000028884)

4-Methyl-2-pentenoic acid is found in alcoholic beverages. 4-Methyl-2-pentenoic acid is isolated from hop

115.0754 97.07 0.27 min [M+H]+
2,2,3,3-Tetramethylcyclopropanecarboxamide (BioCAD00000176742)

142.1226 97.1 8.68 min [M+H]+
3-Hexenoic acid (BioCAD00000028835)

(Z)-3-Hexenoic acid is a flavouring ingredient; Isol from black tea var. assamica [CCD].

115.0754 97.07 0.27 min [M+H]+
2,5-Dimethylfuran (BioCAD00000030229)

2,5-Dimethylfuran is a derivative of furan. It is a heterocyclic compound of the formula C6H8O. While it may be abbreviated DMF, it should not be confused with dimethylformamide. 2,5-Dimethylfuran is a maillard product. 2,5-Dimethylfuran has been identified as one of the components of cigar smoke with low cilatoxicity (ability to adversely affect the cilia in the respiratory tract that are responsible for removing foreign particles). Its blood concentration can be used as a biomarker for smoking. 2,5-Dimethylfuran, together with 2,5-hexanedione and 4,5-dihydroxy-2-hexanone, is one of the main metabolites of hexane in humans, which play a role in the mechanism for the neurotoxicity of hexane.Recent advances have increased its attractiveness as a biofuel.

97.0648 97.05 0.27 min [M+H]+
3-Methyl-2-cyclopenten-1-one (BioCAD00000028872)

3-Methyl-2-cyclopenten-1-one is found in pepper (c. annuum). 3-Methyl-2-cyclopenten-1-one is a flavouring ingredien

97.0648 97.05 0.27 min [M+H]+
omega-Cyclohexylundecanoic acid (BioCAD00000015579)

Cyclohexaneundecanoic acid is found in fats and oils. Cyclohexaneundecanoic acid is a minor constituent of butterfat and sheep perinephric fa

269.2475 97.1 12.51 min [M+H]+
1,16-hexadecanediol (BioCAD00000535852)

A diol that is hexadecane substituted by hydroxy groups at positions 1 and 16." []

281.2451 97.05 10.14 min [M+Na]+
13-eicosenoic acid (BioCAD00000425756)

13-eicosenoic acid

293.2839 97.1 10.45 min [M+H-H2O]+
Pseudotigogenin (BioCAD00000016908)

417.3363 97.07 10.29 min [M+H]+
Pseudosmilagenin (BioCAD00000016907)

417.3363 97.07 10.29 min [M+H]+
Pseudosarsasapogenin (BioCAD00000016906)

417.3363 97.07 10.29 min [M+H]+
N(gamma)-Acetyldiaminobutyrate (BioCAD00000014869)

4-Acetamido-2-aminobutanoic acid is found in sugar bee

143.0815 97.08 9.38 min [M+H-H2O]+
(E,E)-2,4-Hexadienal (BioCAD00000031485)

(E,E)-2,4-Hexadienal is found in fishes. (E,E)-2,4-Hexadienal is a flavouring ingredient. (E,E)-2,4-Hexadienal is present in olives, roasted peanuts, tomato, caviar, fish, and te

97.0648 97.06 0.27 min [M+H]+
Cyclohexaneacetic acid (BioCAD00000028773)

Cyclohexaneacetic acid is a flavouring ingredien

143.1067 97.1 0.22 min [M+H]+
Dodecylaldehyde (BioCAD00000010289)

Lauric aldehyde is found in citrus. Lauric aldehyde occurs in peel oil from Citrus species and kumquat. Also present in ginger, coriander, chervil and scallop. Lauric aldehyde is a flavouring agent.

167.1794 97.1 23.2 min [M+H-H2O]+
18:1(13E) (BioCAD00000426126)

18:1(13E)

265.2526 97.1 10.05 min [M+H-H2O]+
(24R,25R,27R)-5alpha,6alpha-epoxy-26,27-cyclo-24,27-dimethylcholest-8(14)-ene-3beta,7alpha-diol|topsentisterol B3 (BioCAD00002023277)

443.352 97.08 14.69 min [M+H]+
2,5-Hexanedione (BioCAD00000175497)

2,5-Hexanedione

97.0648 97.06 0.2 min [M+H-H2O]+