MassBank Record: KO008976



 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) \n

ACCESSION: KO008976
RECORD_TITLE: Glycocholic acid; LC-ESI-IT; MS3; m/z: 466/373; [M+H]+
DATE: 2011.12.05 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., 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: 465.30904 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$LINK: KEGG C01921 CH$LINK: NIKKAJI J12.411G CH$LINK: PUBCHEM 5027 CH$LINK: INCHIKEY RFDAIACWWDREDC-FRVQLJSFSA-N
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 //