MassBank Record: KO001957

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Taurolithocholic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001957
RECORD_TITLE: Taurolithocholic acid; LC-ESI-QQ; MS2; CE:50 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$LINK: COMPTOX DTXSID20965925
CH$LINK: INCHIKEY QBYUNVOYXHFVKC-GBURMNQMSA-N
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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 482
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0000900000-d19ccabdc3657936c20c
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  78.7 59406.0 2.0
  79.6 29703.0 1.0
  80.3 14851.5 1.0
  92.6 14851.5 1.0
  97.3 99010.0 3.0
  107.2 113862.0 3.0
  124.3 212872.0 6.0
  130.7 14851.5 1.0
  136.5 19802.0 1.0
  189.4 14851.5 1.0
  416.7 29703.0 1.0
  418.6 29703.0 1.0
  481.7 282178.0 8.0
  482.6 3.52921E7 999.0
//