MassBank Record: KO001953



 Taurolithocholic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001953
RECORD_TITLE: Taurolithocholic acid; LC-ESI-QQ; MS2; CE:10 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$NAME: Taurolithocholic acid CH$NAME: Taurolithocholic acid 3-sulfate CH$COMPOUND_CLASS: N/A CH$FORMULA: C26H45NO8S2 CH$EXACT_MASS: 563.25866 CH$SMILES: O(C(C1)CC([H])(C4)C(C(C3([H])C4)([H])CCC(C3([H])2)(C)C([H])(C(C)CCC(=O)NCCS(O)(=O)=O)CC2)(C)C1)S(O)(=O)=O CH$IUPAC: InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 562 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0000900000-4d1082945d64455a6eab PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 265.600 29703.0 1 333.200 148515.0 2 343.500 64356.5 1 370.200 34653.5 1 378.900 19802.0 1 394.900 14851.5 1 423.000 54455.5 1 446.700 34653.5 1 482.500 76589185.5 999 //