MassBank Record: KO008976

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Glycocholic acid; LC-ESI-IT; MS3; m/z: 466/373; [M+H]+

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

ACCESSION: KO008976
RECORD_TITLE: Glycocholic acid; LC-ESI-IT; MS3; m/z: 466/373; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID G050
COMMENT: [MS2] KO008975

CH$NAME: Glycocholate
CH$NAME: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine
CH$NAME: Glycocholic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C26H43NO6
CH$EXACT_MASS: 465.3090399999999817737261764705181121826171875
CH$SMILES: C(C(C([H])(C4(C)1)CCC1([H])C(C(O)3)(C(CC(O)4)([H])C(C)(C([H])2C3)CCC(C2)O)[H])C)CC(=O)NCC(O)=O
CH$IUPAC: InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
CH$LINK: CAS 475-31-0
CH$LINK: CHEBI 29746
CH$LINK: COMPTOX DTXSID2047436
CH$LINK: INCHIKEY RFDAIACWWDREDC-FRVQLJSFSA-N
CH$LINK: KEGG C01921
CH$LINK: NIKKAJI J12.411G
CH$LINK: PUBCHEM 5027

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80/0.45

MS$FOCUSED_ION: PRECURSOR_M/Z 466/373
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-0009000000-40c238fd440affc20ee7
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  129.1 1.58 14
  227.0 3.50 31
  301.1 5.50 49
  313.3 4.67 42
  327.1 2.00 18
  337.2 26.54 238
  355.3 111.23 999
  373.1 38.81 349
  459.5 5.08 46
//