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MassBank Record: MT000063

Glycochenodeoxycholic acid; LC-ESI-IT; MS2; m/z: 450.1; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MT000063
RECORD_TITLE: Glycochenodeoxycholic acid; LC-ESI-IT; MS2; m/z: 450.1; [M+H]+
DATE: 2016.01.19 (Created 2010.02.10, 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$NAME: Glycochenodeoxycholic acid
CH$NAME: glycochenodeoxycholate
CH$COMPOUND_CLASS: Natural Product; Sterol Lipids; Steroid conjugates; Glycine conjugates
CH$FORMULA: C26H43NO5
CH$EXACT_MASS: 449.31412
CH$SMILES: C(C(C(C1(C)4)([H])CCC1([H])C(C(O)3)(C(CC4)([H])C(C)(C([H])2C3)CCC(C2)O)[H])C)CC(=O)NCC(O)=O
CH$IUPAC: InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
CH$LINK: CAS 16564-43-5
CH$LINK: HMDB HMDB00708 HMDB00637
CH$LINK: KEGG C05466
CH$LINK: LIPIDMAPS LMST05030003
CH$LINK: INCHIKEY GHCZAUBVMUEKKP-GYPHWSFCSA-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$SPLASH: splash10-001i-0000900000-62ef4b27952677911202
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  414.3 24.2 242
  432.1 100.0 999
  432.7 0.6 6
//

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