ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG C03642
CH$LINK: INCHIKEY QBYUNVOYXHFVKC-GBURMNQMSA-N
CH$LINK: COMPTOX DTXSID20965925

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
//