ACCESSION: MSBNK-Keio_Univ-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
CH$LINK: INCHIKEY HSNPMXROZIQAQD-GBURMNQMSA-N
CH$LINK: COMPTOX DTXSID00934710

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
//