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]+
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]+
Lauryl sulfate (BioCAD00000779867)

265.1479 265.15 7.03 min [M-H]-
C12-AS (TENTATIVE) (BioCAD00000780554)

265.1479 265.15 7.03 min [M-H]-
(8Z,d18:1) sphingosine (BioCAD00000446234)

(8Z,d18:1) sphingosine

282.2791 282.28 7.01 min [M+H-H2O]+
PMeOH 34:4 (BioCAD00000810804)

741.4712 277.22 7.01 min [M+CH3COO]-
PEtOH 34:4 (BioCAD00000811135)

741.4712 277.22 7.01 min [M+HCOO]-
Apigenin 7-(4'-E-p-coumarylglucoside) (BioCAD00000458615)

Apigenin 7-(4''-E-p-coumarylglucoside)

561.1391 271.06 7.05 min [M+H-H2O]+
Prunus inhibitor b (BioCAD00000033985)

Prunus inhibitor b is found in fruits. Prunus inhibitor b is isolated from Prunus persica roots.

559.1246 559.13 6.96 min [M-H]-
Thromboxane B2 (BioCAD00000018548)

Thromboxanes. A stable, physiologically active compound formed in vivo from the prostaglandin endoperoxides. It is important in the platelet-release reaction (release of ADP and serotonin). -- Pubchem. Thromboxanes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways.

369.2282 369.23 6.99 min [M-H]-
6-Keto-prostaglandin F1alpha (BioCAD00000005217)

6-keto-Prostaglandin F1a is the physiologically active and stable metabolite of prostacyclin. (A prostaglandin found in nearly all mammalian tissue that is a powerful vasodilator and inhibits platelet aggregation; it is biosynthesized enzymatically from prostaglandin endoperoxides in human vascular tissue; the sodium salt has been also used to treat primary pulmonary hypertension (Hypertension, Pulmonary). A delayed and prolonged increase in 6-keto-PGF1 alpha is reported in animals with septic shock, i.e., those with fecal peritonitis or cecal ligation. 6-keto-Prostaglandin F1a plasma levels has been found increased in patients with epidemic hemorrhagic fever, in patients with acute obstructive suppurative cholangitis, in patients with gynecologic cancer and has significant correlation with the level of high density lipoprotein cholesterol in plasma. (PMID 1976492, 2298410, 2379443, 2111556)Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways.

369.2282 369.23 6.99 min [M-H]-
Tauroursocholic acid (BioCAD00000019855)

Tauroursocholic acid is a bile acid formed in the liver by conjugation of deoxycholate with taurine, usually as the sodium salt. Bile acids are steroid acids found predominantly in the bile of mammals. The distinction between different bile acids is minute, depending only on the presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g. membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues (PMID: 11316487, 16037564, 12576301, 11907135).

514.2844 514.28 7 min [M-H]-
Terniflorin (BioCAD00000033681)

Terniflorin is found in herbs and spices. Terniflorin is isolated from Pogostemon cablin (patchouli).

561.1391 271.06 7.05 min [M+H-H2O]+
Apigenin 7-(6'-p-coumarylglucoside) (BioCAD00000458616)

Apigenin 7-(6''-p-coumarylglucoside)

561.1391 271.06 7.05 min [M+H-H2O]+
Apigenin 7-(6'-E-p-coumaroylgalactoside) (BioCAD00000458645)

Apigenin 7-(6''-E-p-coumaroylgalactoside)

561.1391 271.06 7.05 min [M+H-H2O]+
20-Hydroxy-PGF2a (BioCAD00000020316)

20-Hydroxy PGF2a is the omega-oxidation product of PGF2alpha via P450 omega-oxidation. Prostaglandin F2a (PGF2) is one of the earliest discovered and most common prostaglandins is actively biosynthesized in various organs of mammals and exhibits a variety of biological activities, including contraction of pulmonary arteries. PGF2 is mainly synthesized directly from PGH2 by PGH2 9,11-endoperoxide reductase. A small amount of PGF2 is also produced from PGE2 by PGE2 9-ketoreductase. A PGF2 epimer has been reported to exhibit various biological activities, and its levels are increased in bronchoalveolar lavage fluid, plasma, and urine in patients with mastocytosis and bronchial asthma. PGF2 is synthesized from PGD2 by PGD2 11-ketoreductase. (PMID: 16475787, 3473507).

369.2282 369.23 6.99 min [M-H]-
pelargonidin 3-O-β-D-(4-coumaroyl)glucoside (BioCAD00000774086)

561.1391 271.06 7.05 min [M+H-H2O]+
Arachidonoyl Serotonin (BioCAD00000432270)

Arachidonoyl Serotonin

463.3319 463.33 7.04 min [M+H]+
ent-Epiafzelechin-(2alpha->7,4alpha->8)-catechin (BioCAD00000228769)

Ent-epiafzelechin-(2alpha->7,4alpha->8)-catechin is a member of the class of compounds known as biflavonoids and polyflavonoids. Biflavonoids and polyflavonoids are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Ent-epiafzelechin-(2alpha->7,4alpha->8)-catechin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Ent-epiafzelechin-(2alpha->7,4alpha->8)-catechin can be found in peach, which makes ent-epiafzelechin-(2alpha->7,4alpha->8)-catechin a potential biomarker for the consumption of this food product.

559.1246 559.13 6.96 min [M-H]-
6S,7R-Epoxy-3Z,9Z-octadecadiene (BioCAD00000433408)

6S,7R-Epoxy-3Z,9Z-octadecadiene

265.2526 265.25 7.03 min [M+H]+
2E,13Z-Octadecadienal (BioCAD00000430599)

2E,13Z-Octadecadienal

265.2526 265.25 7.03 min [M+H]+
Cer(d18:0/16:0) (BioCAD00000024817)

Ceramides, also known as N-acylsphingosines, consist of a sphingoid base linked to a fatty acid chain via the amine group. Ceramides are one of the hydrolysis byproducts of sphingomyelin via the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase, E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis and many other tissues (PMID: 25935). They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID: 14998372). Ceramides are key to the biosynthesis of glycosphingolipids and gangliosides. Cer(d18:0/16:0), in particular, consists of a saturated 18-carbon dihydroxylated sphingoid base linked to one chain of palmitic acid.

584.5259 538.52 7.07 min [M+HCOO]-
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan (BioCAD00000036780)

(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan is found in alcoholic beverages. (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan is a constituent of the branches of Prunus spinosa (sloe).

559.1246 559.13 6.96 min [M-H]-
9S,10R-Epoxy-6Z-octadecene (BioCAD00000433405)

9S,10R-Epoxy-6Z-octadecene

265.2526 265.25 6.97 min [M+H]+
Cer-NDS d34:0 (BioCAD00000814523)

584.5259 538.52 7.07 min [M+HCOO]-
Estrane (BioCAD00000010736)

Estrane is a steroid fundamental parent.

247.242 247.24 7.02 min [M+H]+
(4aS,5R,6S,8aS)-5-[(3E)-5-Methoxy-3-methyl-5-oxo-3-penten-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid (BioCAD00001531700)

347.2228 347.23 7.01 min [M-H]-