MassBank Record: MT000026



 Glycocholic acid; LC-ESI-IT; MS2; m/z: 464.4; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000026
RECORD_TITLE: Glycocholic acid; LC-ESI-IT; MS2; m/z: 464.4; [M-H]-
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Glycocholic acid CH$NAME: glycocholate CH$COMPOUND_CLASS: Natural Product; Sterol Lipids; Steroid conjugates; Glycine conjugates CH$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$LINK: HMDB HMDB00138 CH$LINK: KEGG C01921 CH$LINK: LIPIDMAPS LMST05030001 CH$LINK: INCHIKEY RFDAIACWWDREDC-FRVQLJSFSA-N
AC$INSTRUMENT: LTQ XL, Thermo Finnigan AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 464.4 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-0udi-0000900000-0f34f818f6b18d891c2c PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 153.1 0.3 3 207.2 0.1 1 217.3 0.9 9 233.3 0.8 8 262.4 0.1 1 263.2 0.1 1 288.3 0.4 4 300.2 0.4 4 303.5 0.1 1 315.1 0.1 1 323.5 0.2 2 325.3 0.3 3 335.4 0.3 3 338.4 0.3 3 340.6 0.5 5 343.5 0.2 2 346.4 0.3 3 351.4 0.8 8 353.3 0.8 8 354.4 0.9 9 356.4 0.2 2 358.5 0.1 1 361.2 0.1 1 364.5 0.3 3 365.2 0.3 3 365.6 0.7 7 366.3 0.6 6 367.4 0.3 3 368.4 0.3 3 369.4 0.4 4 371.4 0.4 4 372.3 0.3 3 380.4 0.7 7 382.5 1.4 14 383.4 0.3 3 384.4 3.8 38 385.4 0.7 7 389.2 0.2 2 391.3 0.1 1 392.6 0.2 2 398.4 0.4 4 399.3 0.2 2 400.4 10.6 106 401.3 6.5 65 402.4 100.0 999 403.4 30.8 308 407.4 0.2 2 408.5 0.7 7 410.3 0.3 3 416.5 0.2 2 418.4 1.0 10 419.3 0.3 3 419.8 3.2 32 420.4 18.4 184 421.4 4.3 43 431.1 0.6 6 433.1 0.2 2 444.8 0.2 2 446.4 27.2 272 447.4 7.3 73 448.0 0.2 2 462.3 0.8 8 465.3 0.2 2 //