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
Taurocholate (BioCAD00000018211)

Taurocholic acid is a bile acid and is the product of the conjugation of cholic acid with taurine. Its sodium salt is the chief ingredient of the bile of carnivorous animals. 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). Taurocholic acid, as with all bile acids, acts as a detergent to solubilize fats for absorption and is itself absorbed. It is used as a cholagogue and choleretic (a bile purging agent). Hydrolysis of taurocholic acid yields taurine, a nonessential amino acid. Taurocholic acid is one of the main components of urinary nonsulfated bile acids in biliary atresia. Raised levels of taurocholate in fetal serum in obstetric cholestasis may result in the development of a fetal dysrhythmia and sudden intra-uterine death (PMID: 3944741, 11256973).

514.2844 514.29 7.51 min [M-H]-
Taurohyocholate (BioCAD00000018214)

Taurohyocholate is a bile acid. It is a product of the metabolism of Taurochenodeoxycholate which is catalyzed by the enzyme CYP3A4. 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 514.29 7.51 min [M-H]-
Tauro-b-muricholic acid (BioCAD00000019868)

Tauro-b-muricholic 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).

514.2844 514.29 7.51 min [M-H]-
Tauroαmuricholic acid (BioCAD00000186061)

Tauro-alpha-muricholic acid

514.2844 514.29 7.51 min [M-H]-
Taurallocholic acid (BioCAD00000019866)

Taurallocholic acid, also known as taurallocholate, belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety. 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. Taurallocholic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Taurallocholic acid is an ethanesulfonic acid derivative of cholane.

514.2844 514.29 7.51 min [M-H]-
Taurallocholic acid (BioCAD00000453408)

Taurallocholic acid

514.2844 514.29 8.79 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]-
LysoPC(18:4(6Z,9Z,12Z,15Z)/0:0) (BioCAD00000023970)

LysoPC(18:4(6Z,9Z,12Z,15Z)) 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(18:4(6Z,9Z,12Z,15Z)), in particular, consists of one chain of stearidonic acid at the C-1 position. The stearidonic acid moiety is derived from seed oils. 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.

514.2939 514.29 6.29 min [M-H]-
Tauroallocholic acid (BioCAD00000791513)

514.2844 514.28 7 min [M-H]-
3alpha,7alpha,9alpha-trihydroxy-5beta-cholan-24-oic acid N-[2-sulfoethyl] amide|tauroselocholic acid (BioCAD00002030006)

514.2844 514.28 7 min [M-H]-
2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid (BioCAD00000185415)

514.2844 514.29 5 min [M-H]-
Arg Leu Val Glu (BioCAD00001479008)

514.2995 514.29 7.59 min [M-H]-
Leu Arg Val Glu (BioCAD00001437049)

514.2995 514.29 7.59 min [M-H]-
2-((4R)-4-((5R,7R,8R,9S,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid (BioCAD00000505299)

514.2833 514.27 6.7 min [M+H]+
Beauverolide-La (BioCAD00000494275)

514.3286 514.3 5.32 min [M-H]-
Beauveriolide II (BioCAD00002008193)

514.3286 514.3 5.32 min [M-H]-
Ile Asp Leu Arg (BioCAD00001413913)

514.2995 514.29 7.59 min [M-H]-
Carmamycin A (BioCAD00001530471)

514.2956 514.29 7.59 min [M-H]-
Ser Asp His Arg (BioCAD00001484523)

514.2368 514.26 8.48 min [M+H]+
Phoslactomycin B (BioCAD00000016220)

Phoslactomycin B is a member of 2-pyranones. Phoslactomycin B is a natural product found in Streptomyces platensis with data available.

514.2564 514.24 2.49 min [M+H]+
Malformin A2 (BioCAD00000498277)

514.2163 514.24 4.42 min [M-H]-
2-((6'R,8a'S)-4,6'-dihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3',4',4a',5',6,6',7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7(3H)-yl)pentanedioic acid (BioCAD00001531854)

514.2446 514.26 7 min [M-H]-
Pro Leu Val Trp (BioCAD00001461360)

514.3024 514.3 5.67 min [M+H]+
Spirodihydrobenzofuranlactam IV (BioCAD00000502182)

Spirodihydrobenzofuranlactam IV is a glutamic acid derivative. Spirodihydrobenzofuranlactam IV has been reported in Stachybotrys with data available.

514.2446 514.26 7 min [M-H]-
Condurangamine A (BioCAD00002014610)

514.281 514.25 4.31 min [M-H]-
Fluprostenol serinol amide (BioCAD00000535680)

514.2411 514.26 8.48 min [M+H-H2O]+
Leu Leu Trp Thr (BioCAD00001434877)

514.3024 514.3 10.08 min [M+H-H2O]+
Leu Ile Thr Trp (BioCAD00001433950)

514.3024 514.3 10.08 min [M+H-H2O]+
Trp Ile Pro Val (BioCAD00001512381)

514.3024 514.3 10.08 min [M+H]+
Leu Ile Trp Thr (BioCAD00001433992)

514.3024 514.3 10.08 min [M+H-H2O]+