MassBank Record: MT000031



 Chenodeoxycholic acid; LC-ESI-IT; MS2; m/z: 391.4; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000031
RECORD_TITLE: Chenodeoxycholic acid; LC-ESI-IT; MS2; m/z: 391.4; [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$NAME: Chenodeoxycholic acid CH$NAME: chenodeoxycholate CH$COMPOUND_CLASS: Natural Product; Sterol Lipids; Bile acids and derivatives; C24 bile acids, alcohols, and derivatives CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(O)=O)[H])O CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 CH$LINK: CAS 474-25-9 CH$LINK: HMDB HMDB00518 CH$LINK: KEGG C02528 CH$LINK: LIPIDMAPS LMST04010032 CH$LINK: INCHIKEY RUDATBOHQWOJDD-BSWAIDMHSA-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$FOCUSED_ION: PRECURSOR_M/Z 391.4 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-0002-0009000000-ad2d2440db7f3f1c8a2e PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 243.3 0.2 2 299.4 0.2 2 311.3 0.8 8 314.2 0.3 3 317.4 1.5 15 318.4 0.4 4 319.4 0.3 3 325.4 1.5 15 326.3 0.1 1 327.4 9.6 96 328.4 8.6 86 329.4 13.8 138 330.5 6.1 61 337.5 0.3 3 343.3 10.8 108 345.3 100.0 999 346.3 17.7 177 347.4 48.7 487 348.3 8.3 83 353.3 0.2 2 355.3 9.5 95 356.4 2.5 25 362.3 0.3 3 364.7 2.2 22 366.2 0.2 2 371.2 0.7 7 373.3 10.2 102 374.3 2.6 26 391.3 0.1 1 //