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 |
|---|---|---|---|---|---|
| LysoPC(16:0/0:0) (BioCAD00000023963)
LysoPC(16:0) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(16:0), in particular, consists of one chain of palmitic acid at the C-1 position. The palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins. |
540.3307 | 255.23 | 6.57 min | [M+HCOO]- | |
| (R)-2-Hydroxystearate (BioCAD00000000818)
2-hydroxystearate |
299.2592 | 299.26 | 6.66 min | [M-H]- | |
| Sebacic acid (BioCAD00000017637)
Sebacic acid is a saturated, straight-chain naturally occurring dicarboxylic acid with 10 carbon atoms. Sebacic acid is a normal urinary acid. In patients with multiple acyl-CoA-dehydrogenase deficiency (MADD), also known as glutaric aciduria type II (GAII), a group of metabolic disorders due to deficiency of either electron transfer flavoprotein or electron transfer flavoprotein ubiquinone oxidoreductase, biochemical data shows an increase in urine sebacic acid excretion. Sebacic acid is found to be associated with carnitine-acylcarnitine translocase deficiency and medium chain acyl-CoA dehydrogenase deficiency, which are inborn errors of metabolism. Sebacic acid is a white flake or powdered crystal slightly soluble in water that has been proposed as an alternative energy substrate in total parenteral nutrition. Sebacic Acid was named from the Latin sebaceus (tallow candle) or sebum (tallow) in reference to its use in the manufacture of candles. Sebacic acid and its derivatives such as azelaic acid have a variety of industrial uses as plasticizers, lubricants, hydraulic fluids, cosmetics, candles, etc. It is used in the synthesis of polyamide and alkyd resins. It is also used as an intermediate for aromatics, antiseptics and painting materials (PMID: 10556649, 1738216, 8442769, 12706375). |
185.1172 | 69.07 | 6.62 min | [M+H-H2O]+ | |
| 12-Hydroxystearic acid (BioCAD00000056511)
12-Hydroxystearic acid, also known as 12-HSA, (CAS# 36377-33-0), can be found in edible vegetable oils such as canola oil and castor oil |
299.2592 | 299.26 | 6.66 min | [M-H]- | |
| 16-Hydroxypalmitate (BioCAD00000001978)
16-Hydroxyhexadecanoic acid, also known as 16-hydroxypalmitic acid, is a hydroxylated fatty acid where the terminal (omega) carbon has been hydroxylated. In animal tissues, a family of enzymes termed cytochromes P450s are involved in fatty acid oxidation, hydroxylating with high specificity at the energetically unfavourable terminal (omega) or omega-1 carbons. Hydroxy fatty acids primarily come from the consumption of plant products (vegetables or fruits) or cow’s milk. Omega hydroxy fatty acids are found in the structure of suberin, a lipid polyester present in plant cell walls, and of cutin, a lipid polyester which is a component of the plant cuticle. These apoplastic structures are important plant-environment interfaces that act as barriers limiting water and nutrient loss and protecting plants from radiation and pathogens. 16-Hydroxyhexadecanoic acid and 18-hydroxystearic acid are particularly abundant in cutin in the plant cuticle. 16-Hydroxyhexadecanoic acid has been proposed as a biomarker of beer consumption. |
271.2279 | 271.23 | 6.66 min | [M-H]- | |
| LysoPC(0:0/16:0) (BioCAD00000171628)
LysoPC(0:0/16:0) is a lysophosphatidylcholine, which is a lysophospholipid. The term 'lysophospholipid' (LPL) refers to any phospholipid that is missing one of its two O-acyl chains. Thus, LPLs have a free alcohol in either the sn-1 or sn-2 position. The prefix 'lyso-' comes from the fact that lysophospholipids were originally found to be hemolytic however it is now used to refer generally to phospholipids missing an acyl chain. LPLs are usually the result of phospholipase A-type enzymatic activity on regular phospholipids such as phosphatidylcholine or phosphatidic acid, although they can also be generated by the acylation of glycerophospholipids or the phosphorylation of monoacylglycerols. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2 as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. There is also a phospholipase A1, which is able to cleave the sn-1 ester bond. Lysophosphatidylcholine has pro-inflammatory properties in vitro and it is known to be a pathological component of oxidized lipoproteins (LDL) in plasma and of atherosclerotic lesions. Recently, it has been found to have some functions in cell signalling, and specific receptors (coupled to G proteins) have been identified. It activates the specific phospholipase C that releases diacylglycerols and inositol triphosphate with resultant increases in intracellular Ca2+ and activation of protein kinase C. It also activates the mitogen-activated protein kinase in certain cell types. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) or C-2 (sn-2) position. LysoPC(0:0/16:0), in particular, consists of one chain of palmitic acid at the C-2 position. |
496.3397 | 184.07 | 6.57 min | [M+H]+ | |
| 2-Hydroxyhexadecanoic acid (BioCAD00000028475)
2-Hydroxyhexadecanoic acid (CAS: 764-67-0), also known as 2-hydroxypalmitic acid, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. The chain of 2-hydroxyhexadecanoic acid bears a hydroxyl group. 2-Hydroxyhexadecanoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 2-Hydroxyhexadecanoic acid occurs in wool fat, which is used as a chewing gum softener. |
271.2279 | 271.23 | 6.66 min | [M-H]- | |
| 3-Hydroxyhexadecanoic acid (BioCAD00000056466)
3-Hydroxyhexadecanoic acid (CAS: 2398-34-7) is a long-chain hydroxy fatty acid that is the 3-hydroxy derivative of palmitic acid. In humans, fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. |
271.2279 | 271.23 | 6.66 min | [M-H]- | |
| Cer-BDS d34:0 (BioCAD00000815480)
|
600.5208 | 328.28 | 6.7 min | [M+HCOO]- | |
| LPC 16:0 (BioCAD00000317547)
|
540.3307 | 255.23 | 6.57 min | [M+HCOO]- | |
| 5-((7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraen-1-yl)resorcinol (BioCAD00000462642)
5-((7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraen-1-yl)resorcinol |
367.2642 | 367.26 | 6.65 min | [M-H]- | |
| alpha-Methylstyrene (BioCAD00000006341)
alpha-Methylstyrene belongs to the family of Phenylpropenes. These are compounds containing a phenylpropene moeity, which consists of a propene substituent bound to a phenyl group. |
119.0855 | 119.08 | 6.65 min | [M+H]+ | |
| Cer 17:0;2O/17:0;(3OH) (BioCAD00001193682)
|
600.5208 | 328.28 | 6.7 min | [M+HCOO]- | |
| (R)-3-Hydroxy-hexadecanoic acid (BioCAD00000024305)
In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. (R)-3-Hydroxy-hexadecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, (R)-3-Hydroxy-hexadecanoic acid is converted from 3-Oxo-tetradecanoic acid via fatty-acid Synthase and 3-oxoacyl- [acyl-carrier-protein] reductase. (EC: 2.3.1.85 and EC: 2.3.1.41). |
271.2279 | 271.23 | 6.66 min | [M-H]- | |
| Cer 18:0;2O/16:0;(3OH) (BioCAD00001193616)
|
600.5208 | 342.3 | 6.7 min | [M+HCOO]- | |
| N-methylbutylamine (BioCAD00000774722)
|
88.1121 | 88.11 | 6.59 min | [M]+ | |
| Nutriacholic acid (BioCAD00000019685)
Nutriacholic acid is a bile acid. 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). |
373.2737 | 355.26 | 6.61 min | [M+H-H2O]+ | |
| Norethindrone acetate (BioCAD00000015320)
A 3-oxo Delta(4)-steroid that is norethisterone in which the hydroxy group has been converted to its acetate ester." [] |
339.1966 | 339.2 | 6.68 min | [M-H]- | |
| Cer-NDS d32:0 (BioCAD00000814529)
|
556.4946 | 510.49 | 6.67 min | [M+HCOO]- | |
| Cer 17:0;2O/15:0 (BioCAD00001017095)
|
556.4946 | 510.49 | 6.67 min | [M+HCOO]- | |
| 7alpha-Hydroxy-3-oxo-5beta-cholan-24-oic acid (BioCAD00000019702)
7alpha-Hydroxy-3-oxo-5beta-cholan-24-oic acid, also known as 3-dehydrochenodeoxycholic acid or (5beta,7alpha)-7-hydroxy-3-oxocholan-24-oate, is classified as a monohydroxy bile acids, alcohol or a monohydroxy bile acids, alcohol derivative. Monohydroxy bile acids, alcohols are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. 7alpha-Hydroxy-3-oxo-5beta-cholan-24-oic acid is considered to be practically insoluble (in water) and acidic. 7alpha-Hydroxy-3-oxo-5beta-cholan-24-oic acid is a bile acid lipid molecule. Glycine- and taurine-conjugated 7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid has been identified in normal human serum (PMID: 1939467) and as a cholesterol metabolite in bile acids produced in HepG2 cells, a well-differentiated human hepatoblastoma cell line (PMID: 1655725). |
389.2697 | 389.27 | 6.61 min | [M-H]- | |
| 3S-hydroxypalmitic acid (BioCAD00000426665)
3S-hydroxypalmitic acid |
271.2279 | 271.23 | 6.66 min | [M-H]- | |
| 15-keto Iloprost (BioCAD00001528778)
|
339.1966 | 339.2 | 6.66 min | [M-H-H2O]- | |
| Cer(d18:0/14:0) (BioCAD00000024816)
Ceramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) which has been identified in the subcellular fractions of human epidermis (PMID 25935) and many other tissues. 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). Is key in the biosynthesis of glycosphingolipids and gangliosides. |
556.4946 | 510.49 | 6.67 min | [M+HCOO]- | |
| Prefumagillin (BioCAD00000016602)
|
453.2646 | 453.26 | 6.58 min | [M-H]- | |
| Cer-BDS d33:0 (BioCAD00000815483)
|
600.5208 | 328.28 | 6.7 min | [M+CH3COO]- | |
| Withanolide B (BioCAD00000027613)
Withanolide B is found in herbs and spices. Withanolide B is a constituent of the leaves of Lycium chinense (Chinese boxthorn) |
453.2646 | 453.26 | 6.58 min | [M-H]- | |
| N-Hydroxy-4-acetylaminobiphenyl (BioCAD00000014702)
A hydroxamic acid that is biphenyl-4-amine bearing N-hydroxy and N-acetyl substituents." [] |
245.1284 | 120.08 | 6.64 min | [M+NH4]+ | |
| Cer-ADS d33:0 (BioCAD00000816096)
|
586.5052 | 540.5 | 6.71 min | [M+HCOO]- | |
| prefumagillin (BioCAD00000554699)
|
453.2646 | 453.26 | 6.58 min | [M-H]- |