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]+
Sphingosine (BioCAD00000017905)

Sphingosine, also known as (4E)-sphingenine or sphing-4-enine, belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Sphingosine is an 18-carbon amino alcohol with an unsaturated hydrocarbon chain, which forms a primary part of sphingolipids. Sphingolipids are a class of cell membrane lipids that include sphingomyelin. Thus, sphingosine is considered to be a sphingoid base lipid. Sphingosine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Sphingosine is found in all living organisms ranging from bacteria to plants to humans. Sphingosine is synthesized from palmitoyl CoA and serine in a condensation required to yield dehydrosphingosine. Dehydrosphingosine is then reduced by NADPH to dihydrosphingosine (sphinganine), and finally oxidized by FAD to sphingosine. Within humans and other mammals, sphingosine participates in a number of enzymatic reactions. In particular, sphingosine can be converted into sphingosine 1-phosphate through its interaction with the enzyme sphingosine kinase 2. sphingosine 1-phosphate is an important signaling molecule. In addition, sphingosine can be biosynthesized from sphingosine 1-phosphate; which is mediated by the enzyme sphingosine-1-phosphate phosphatase 2. Sphingosine and its derivative sphinganine are the major bases of the sphingolipids in mammals. In humans, sphingosine is involved in globoid cell leukodystrophy.

282.2791 282.28 7.02 min [M+H-H2O]+
9-Octadecenamide (BioCAD00000177303)

Elaidamide

282.2791 282.28 7.02 min [M+H]+
Laurocapram (BioCAD00000182305)

Laurocapram is a member of caprolactams. Laurocapram is a percutaneous enhancer. Upon application to the skin, laurocapram interacts with lipids in the stratum corneum and may enhance the ability of the skin to absorb a hydrophilic chemical.

282.2791 282.28 8.67 min [M+H]+
L-Threo-Sphingosine C-18 (BioCAD00000175090)

Erythrosphingosine; erythro-C18-Sphingosine; trans-4-Sphingenine is a natural product found in Homo sapiens with data available.

282.2791 282.28 7.02 min [M+H-H2O]+
Dodemorph (BioCAD00000010290)

A member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a cyclododecyl group. It is a fungicide used for the control of powdery mildew, particularly in rose culture." []

282.2791 282.28 7.02 min [M+H]+
3-Dehydrosphinganine (BioCAD00000003447)

3-Dehydrosphinganine is an intermediate in the metabolism of Glycosphingolipids. It is a substrate for Serine palmitoyltransferase 1 and Serine palmitoyltransferase 2.

282.2791 282.28 8.79 min [M+H-H2O]+
(8Z,d18:1) sphingosine (BioCAD00000446234)

(8Z,d18:1) sphingosine

282.2791 282.28 7.01 min [M+H-H2O]+
Octadeca-9,12-dienal (BioCAD00000177401)

Octadeca-9,12-dienal is a natural product found in Dahlia merckii and Zingiber officinale with data available.

282.2791 81.07 14.32 min [M+NH4]+
D-Sphingosine (BioCAD00000797890)

282.2791 282.28 7.01 min [M+H-H2O]+
4-Methyl-7,11-heptadecadienal (BioCAD00000430632)

4-Methyl-7,11-heptadecadienal

282.2791 95.09 7.01 min [M+NH4]+
2-AMINOOCTADEC-8-ENE-1,3-DIOL (BioCAD00002023135)

282.2791 282.28 12.49 min [M+H-H2O]+
Pyrulic acid (BioCAD00000425840)

Pyrulic acid

282.2427 43.05 14.58 min [M+NH4]+
Shyobunyl acetate (BioCAD00000032664)

Shyobunyl acetate is found in herbs and spices. Shyobunyl acetate is a constituent of Galbanum absolute

282.2427 55.05 9 min [M+NH4]+
Prosafrinine (BioCAD00000418975)

Prosafrinine

282.2438 282.26 9.5 min [M-H]-
Bisabolol acetate (BioCAD00000749039)

derivative

282.2427 53.04 9 min [M+NH4]+
copaborneyl acetate (BioCAD00002042275)

282.2427 55.05 6.86 min [M+NH4]+
15Z-octadecenoic acid (BioCAD00000425693)

15Z-octadecenoic acid

282.2553 69.07 30.55 min [M]+
15E-octadecenoic acid (BioCAD00000425562)

15E-octadecenoic acid

282.2553 69.07 30.55 min [M]+