MassBank Record: KO008975



 Glycocholic acid; LC-ESI-IT; MS2; m/z: 466; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008975
RECORD_TITLE: Glycocholic acid; LC-ESI-IT; MS2; m/z: 466; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70
MS$FOCUSED_ION: PRECURSOR_M/Z 466 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0ab9-0019400000-cb955d57af5c1529b06f PK$ANNOTATION: m/z struct. num formula mass 448.2 0 1 C26H42NO5 448.3063 430.2 0 1 C26H40NO4 430.29573 412.1 0 1 C26H38NO3 412.28517 373.2 0 1 C24H37O3 373.27427 355.2 0 1 C24H35O2 355.26371 PK$NUM_PEAK: 140 PK$PEAK: m/z int. rel.int. 128.1 2.73 1 133.1 1.93 1 135.0 10.00 3 145.0 1.20 1 146.8 9.60 3 149.0 17.67 6 153.1 7.80 2 155.1 0.87 1 157.0 12.67 4 159.1 25.07 8 161.0 4.07 1 163.1 1.67 1 165.1 1.20 1 167.1 20.07 6 171.2 7.13 2 173.1 4.13 1 174.1 3.67 1 175.1 1.40 1 179.1 2.93 1 181.1 5.53 2 185.1 10.27 3 187.0 19.46 6 189.2 4.60 1 193.1 22.27 7 195.1 6.93 2 199.1 21.93 7 201.1 12.27 4 203.1 18.27 6 203.9 3.73 1 209.1 72.20 22 210.1 8.87 3 211.1 9.80 3 213.1 86.47 27 215.1 17.67 6 223.1 25.13 8 225.1 44.88 14 227.2 60.47 19 229.2 8.80 3 231.1 5.60 2 235.0 4.67 1 239.0 1.60 1 241.1 46.00 14 243.1 3.40 1 245.0 24.20 8 247.1 14.73 5 250.1 12.60 4 251.1 11.40 4 252.9 2.40 1 255.2 18.46 6 257.1 4.93 2 259.2 16.07 5 263.4 1.60 1 265.0 8.40 3 266.2 4.27 1 269.2 5.00 2 273.2 16.07 5 275.2 4.13 1 276.0 4.13 1 278.2 4.20 1 279.2 12.40 4 287.9 14.27 4 289.4 1.53 1 293.1 5.67 2 295.2 20.20 6 299.1 10.33 3 302.7 7.73 2 309.0 1.40 1 313.2 13.13 4 318.1 2.73 1 319.2 174.34 54 326.2 2.27 1 329.1 1.73 1 337.2 217.47 68 338.1 16.81 5 339.3 1.93 1 346.1 1.40 1 349.4 3.27 1 350.9 2.00 1 354.4 14.73 5 355.2 3207.94 999 356.1 11.93 4 358.2 1.47 1 360.3 2.73 1 373.2 1692.71 527 374.1 142.35 44 375.0 25.87 8 376.5 25.67 8 377.4 1.67 1 379.1 1.73 1 380.2 1.67 1 391.1 22.33 7 391.9 11.06 3 395.0 12.00 4 397.4 1.47 1 400.0 4.27 1 403.9 3.27 1 410.1 2.07 1 411.0 0.93 1 412.1 401.66 125 413.2 3.00 1 419.2 3.13 1 421.1 3.20 1 425.2 0.87 1 429.5 4.40 1 430.2 816.08 254 431.2 72.54 23 432.1 24.20 8 433.0 16.86 5 434.1 7.60 2 438.8 8.20 3 446.1 1.93 1 447.0 4.07 1 448.2 1095.29 341 449.1 157.39 49 449.9 67.80 21 450.8 46.67 15 451.8 38.26 12 452.9 29.00 9 453.9 12.00 4 458.2 24.27 8 459.1 29.87 9 460.0 12.73 4 461.0 9.47 3 461.9 8.87 3 463.1 38.00 12 464.2 9.87 3 465.1 28.93 9 466.1 61.34 19 467.0 20.47 6 468.1 5.27 2 480.5 1.40 1 481.3 2.00 1 483.9 6.67 2 487.6 3.00 1 492.2 5.00 2 504.1 1.00 1 511.0 60.34 19 512.1 12.93 4 516.6 4.67 1 519.0 5.53 2 //