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
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]+
5-hydroxy,3E-sphingosine (BioCAD00000446232)

5-hydroxy,3E-sphingosine

300.2897 282.28 12.89 min [M+H]+
D-Sphingosine (BioCAD00000797890)

282.2791 282.28 7.01 min [M+H-H2O]+
2R-aminooctadec-4Z-ene-1,3S-diol (BioCAD00001529064)

300.2897 282.28 8.55 min [M+H]+
DErySphingosine (BioCAD00000780844)

300.2897 282.28 8.55 min [M+H]+
2-AMINOOCTADEC-8-ENE-1,3-DIOL (BioCAD00002023135)

282.2791 282.28 12.49 min [M+H-H2O]+
LPE O-17:0 (BioCAD00000868104)

454.3292 282.28 6.52 min [M+H]+
N-Myristoyl Valine (BioCAD00000173248)

N-myristoyl valine belongs to the class of compounds known as N-acylamides. These are molecules characterized by a fatty acyl group linked to a primary amine by an amide bond. More specifically, it is a Myristic acid amide of Valine. It is believed that there are more than 800 types of N-acylamides in the human body. N-acylamides fall into several categories: amino acid conjugates (e.g., those acyl amides conjugated with amino acids), neurotransmitter conjugates (e.g., those acylamides conjugated with neurotransmitters), ethanolamine conjugates (e.g., those acylamides conjugated to ethanolamine), and taurine conjugates (e.g., those acyamides conjugated to taurine). N-Myristoyl Valine is an amino acid conjugate. N-acylamides can be classified into 9 different categories depending on the size of their acyl-group: 1) short-chain N-acylamides; 2) medium-chain N-acylamides; 3) long-chain N-acylamides; and 4) very long-chain N-acylamides; 5) hydroxy N-acylamides; 6) branched chain N-acylamides; 7) unsaturated N-acylamides; 8) dicarboxylic N-acylamides and 9) miscellaneous N-acylamides. N-Myristoyl Valine is therefore classified as a long chain N-acylamide. N-acyl amides have a variety of signaling functions in physiology, including in cardiovascular activity, metabolic homeostasis, memory, cognition, pain, motor control and others (PMID: 15655504). N-acyl amides have also been shown to play a role in cell migration, inflammation and certain pathological conditions such as diabetes, cancer, neurodegenerative disease, and obesity (PMID: 23144998; PMID: 25136293; PMID: 28854168).N-acyl amides can be synthesized both endogenously and by gut microbiota (PMID: 28854168). N-acylamides can be biosynthesized via different routes, depending on the parent amine group. N-acyl ethanolamines (NAEs) are formed via the hydrolysis of an unusual phospholipid precursor, N-acyl-phosphatidylethanolamine (NAPE), by a specific phospholipase D. N-acyl amino acids are synthesized via a circulating peptidase M20 domain containing 1 (PM20D1), which can catalyze the bidirectional the condensation and hydrolysis of a variety of N-acyl amino acids. The degradation of N-acylamides is largely mediated by an enzyme called fatty acid amide hydrolase (FAAH), which catalyzes the hydrolysis of N-acylamides into fatty acids and the biogenic amines. Many N-acylamides are involved in lipid signaling system through interactions with transient receptor potential channels (TRP). TRP channel proteins interact with N-acyl amides such as N-arachidonoyl ethanolamide (Anandamide), N-arachidonoyl dopamine and others in an opportunistic fashion (PMID: 23178153). This signaling system has been shown to play a role in the physiological processes involved in inflammation (PMID: 25136293). Other N-acyl amides, including N-oleoyl-glutamine, have also been characterized as TRP channel antagonists (PMID: 29967167). N-acylamides have also been shown to have G-protein-coupled receptors (GPCRs) binding activity (PMID: 28854168). The study of N-acylamides is an active area of research and it is likely that many novel N-acylamides will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered for these molecules.

328.2846 282.28 9.53 min [M+H]+
Alverine (BioCAD00000026396)

Alverine is a smooth muscle relaxant. Smooth muscle is a type of muscle that is not under voluntary control; it is the muscle present in places such as the gut and uterus. Alverine acts directly on the muscle in the gut, causing it to relax. This prevents the muscle spasms which occur in the gut in conditions such as irritable bowel syndrome and diverticular disease. It is used to relieve cramps or spasms of the stomach and intestines. It is also useful in treating irritable bowel syndrome (IBS) and similar conditions. It can also be used to help relieve period pain. Alverine is formulated as the citrate salt (5982-87-6).

282.2216 282.25 13.13 min [M+H]+
3-dehydrosphinganine (BioCAD00000770568)

300.2897 282.28 5.84 min [M]+
NAGly 10:0/14:1 (BioCAD00000863079)

454.3527 282.24 6.4 min [M+H]+
SPB 20:0;2O (BioCAD00001049214)

352.3186 282.32 13.18 min [M+Na]+
Prosafrinine (BioCAD00000418975)

Prosafrinine

282.2438 282.26 9.5 min [M-H]-
(8E)-sphing-8-enine (BioCAD00000770823)

301.2975 282.28 7.77 min [M+H]+
sphingosine (BioCAD00000774247)

Sphingosine is an 18-carbon sphingoid base with an unsaturated bond at position 4, which forms a primary part of |FRAME: SPHINGOLIPIDS sphingolipids|.When combined with a fatty acyl attached to the amino group at position 3, sphingosine forms |FRAME: N-Acylsphingosine|. Sphingosine is produced by desaturation of a sphinganine base within a ceramide (known as |FRAME: CPD3DJ-82|) by sphingolipid 4-desaturase.

301.2975 282.28 7.77 min [M+H]+
Sphingosine(1+) (BioCAD00000057090)

Sphingosine(1+) is also known as Sphing-4-enine. Sphingosine(1+) is considered to be practically insoluble (in water) and relatively neutral

301.2975 282.28 7.77 min [M+H]+
3-dehydrosphinganinium(1+) (BioCAD00000056945)

3-dehydrosphinganinium(1+) is also known as 3-Oxosphinganine. 3-dehydrosphinganinium(1+) is considered to be practically insoluble (in water) and relatively neutral

301.2975 282.28 7.77 min [M+H]+
NAGly 17:1/14:1 (BioCAD00000861597)

572.4285 282.24 9.16 min [M+Na]+
3-O-Sulfogalactosylceramide (d18:1/18:1(9Z)) (BioCAD00000025245)

3-O-Sulfogalactosylceramide is an acidic, sulfated glycosphingolipid, often known as sulfatide. This lipid occurs in membranes of various cell types, but is found in particularly high concentrations in myelin where it constitutes 3-4% of total membrane lipids. This lipid is synthesized primarily in the oligodendrocytes in the central nervous system. Accumulation of this lipid in the lysosomes is a characteristic of metachromatic leukodystrophy, a lysosomal storage disease caused by the deficiency of arylsulfatase A. Alterations in sulfatide metabolism, trafficking, and homeostasis are present in the earliest clinically recognizable stages of Alzheimer's disease.Cerebrosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Cerebrosides have a single sugar group linked to ceramide. The most common are galactocerebrosides (containing galactose), the least common are glucocerebrosides (containing glucose). Galactocerebrosides are found predominantly in neuronal cell membranes. In contrast glucocerebrosides are not normally found in membranes. Instead, they are typically intermediates in the synthesis or degradation of more complex glycosphingolipids. Galactocerebrosides are synthesized from ceramide and UDP-galactose. Excess lysosomal accumulation of glucocerebrosides is found in Gaucher disease. Sulfatides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Sulfatides are the sulfuric acid esters of galactocerebrosides. They are synthesized from galactocerebrosides and activated sulfate, 3'-phosphoadenosine 5'-phosphosulfate (PAPS).

806.5446 282.28 23.16 min [M+H]+
3-Pyridinemethanol, 6-aminoα(((1-methyl-4-phenylbutyl)amino)methyl)- (BioCAD00000182213)

282.1965 282.24 12.02 min [M+H-H2O]+
3',4'-Dihydro,1'-hydroxy-Dictyolomide A|dictylomide B (BioCAD00002013882)

282.1852 282.23 11.88 min [M+H-H2O]+
(E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione (BioCAD00000795848)

282.2064 282.24 7.17 min [M+H]+
(E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione [IIN-based: Match] (BioCAD00000790653)

282.2064 282.24 7.17 min [M+H]+