MassBank Record: KO008977



 Glycocholic acid; LC-ESI-IT; MS3; m/z: 466/355; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008977
RECORD_TITLE: Glycocholic acid; LC-ESI-IT; MS3; m/z: 466/355; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.85
MS$FOCUSED_ION: PRECURSOR_M/Z 466/355 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0a4j-0794000000-0f642b590dea98fdd48f PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 103.2 3.00 42 115.0 11.33 158 116.2 13.58 190 117.1 2.75 38 121.2 11.75 164 123.2 5.82 81 130.9 5.75 80 133.1 1.08 15 135.1 3.25 45 137.0 6.58 92 140.8 1.67 23 143.1 3.76 53 145.1 32.80 459 147.0 32.88 460 149.1 17.19 240 153.0 8.59 120 157.3 13.09 183 159.1 31.65 443 161.0 15.38 215 167.1 13.42 188 171.1 13.57 190 173.0 5.00 70 175.0 5.26 74 177.0 8.84 124 183.1 5.74 80 187.2 2.66 37 189.1 3.17 44 193.1 2.91 41 196.7 5.33 75 199.1 11.41 160 201.1 21.42 300 203.1 5.74 80 209.1 43.60 610 211.0 15.32 214 213.2 21.91 306 214.1 4.50 63 215.1 8.16 114 219.1 2.83 40 221.1 6.09 85 223.2 8.33 117 227.1 45.21 632 231.1 17.92 251 235.1 9.26 130 237.2 9.50 133 241.1 46.26 647 245.1 1.17 16 246.9 1.41 20 255.2 30.51 427 261.1 4.84 68 271.2 4.25 59 273.2 1.16 16 291.1 5.00 70 295.2 25.84 361 299.2 18.58 260 309.2 8.85 124 313.2 14.34 201 319.3 16.13 226 337.2 71.43 999 355.2 60.81 850 //