ACCESSION: MSBNK-RIKEN_ReSpect-PS124010
RECORD_TITLE: 3alpha,12alpha-Dihydroxy-5beta-cholanate, Deoxycholic Acid, Sodium Deoxycholate, 3alpha,12alpha-Dihydroxy-5beta-cholanic acid, desoxycholate; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Wako, 192-08312.
COMMENT: PRIMe compound in-house ID V0114
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: 3alpha,12alpha-Dihydroxy-5beta-cholanate
CH$NAME: Deoxycholic Acid
CH$NAME: Sodium Deoxycholate
CH$NAME: 3alpha,12alpha-Dihydroxy-5beta-cholanic acid
CH$NAME: desoxycholate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.58
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)
CH$LINK: CAS 83-44-3
CH$LINK: KEGG C04483
CH$LINK: PUBCHEM CID:440355
CH$LINK: INCHIKEY KXGVEGMKQFWNSR-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 391.58

PK$SPLASH: splash10-0006-0009000000-72e3c66e25456ff200e2
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  345.0 10096.0 72
  389.0 9977.0 71
  390.0 46907.0 335
  391.0 139861.0 999
  392.0 47722.0 341
//