MassBank Record: KO001955



 Taurolithocholic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001955
RECORD_TITLE: Taurolithocholic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2010.02.10, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T072

CH$NAME: Taurolithocholic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C26H45NO5S CH$EXACT_MASS: 483.30184 CH$SMILES: C(C4O)CC(C1([H])2)(C([H])(C4)CCC1(C([H])(C3)C(C)(C([H])(C(C)CCC(=O)NCCS(O)(=O)=O)C3)CC2)[H])C CH$IUPAC: InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 CH$LINK: KEGG C03642
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 482 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0000900000-fd0e0947a8b4bc70de6f PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 96.800 84158.5 1 130.900 49505.0 1 132.500 19802.0 1 199.900 19802.0 1 216.300 69307.0 1 222.300 34653.5 1 245.300 128713.0 2 245.700 14851.5 1 264.900 44554.5 1 308.700 9901.0 1 333.000 24752.5 1 351.300 29703.0 1 482.500 59183227.5 999 //