ACCESSION: MSBNK-Metabolon-MT000040
RECORD_TITLE: Glycodeoxycholic acid; LC-ESI-IT; MS2; m/z: 450.1; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Glycodeoxycholic acid
CH$NAME: glycodeoxycholate
CH$COMPOUND_CLASS: Natural Product; Sterol Lipids; Steroid conjugates; Glycine conjugates
CH$FORMULA: C₂₆H₄₃NO₅
CH$EXACT_MASS: 449.31412
CH$SMILES: C(C2([H])3)CC([H])(C1)C(C)(C(CC([H])(O)C(C(C([H])(C)CCC(=O)NCC(O)=O)([H])4)(C)C(CC4)3[H])([H])2)CCC1([H])O
CH$IUPAC: InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
CH$LINK: CAS 360-65-6
CH$LINK: HMDB HMDB00631
CH$LINK: KEGG C05464
CH$LINK: LIPIDMAPS LMST05030002
CH$LINK: INCHIKEY WVULKSPCQVQLCU-BUXLTGKBSA-N

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 450.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-01q9-0000900000-27895583bc38fcd075b9
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  172.2 0.2 2
  321.3 0.4 4
  336.1 0.2 2
  339.3 1.6 16
  357.3 5.9 59
  375.2 0.2 2
  414.3 100.0 999
  415.0 0.1 1
  418.6 0.2 2
  419.2 0.2 2
  430.2 0.1 1
  431.5 12.7 127
  432.1 87.8 877
  433.1 0.2 2
//