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MassBank Record: PS066804

3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid sodium salt, Cholalin, ursocholic acid, Chenodiol, Cholsaeure, Cholalic acid, Colalin, chenodeoxycholic acid, Sodium Cholate Hydrate; LC-ESI-QQ; MS2

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

ACCESSION: PS066804
RECORD_TITLE: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid sodium salt, Cholalin, ursocholic acid, Chenodiol, Cholsaeure, Cholalic acid, Colalin, chenodeoxycholic acid, Sodium Cholate Hydrate; 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 SIGMA, C1254.
COMMENT: PRIMe compound in-house ID S0056
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$NAME: 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid sodium salt
CH$NAME: Cholalin
CH$NAME: ursocholic acid
CH$NAME: Chenodiol
CH$NAME: Cholsaeure
CH$NAME: Cholalic acid
CH$NAME: Colalin
CH$NAME: chenodeoxycholic acid
CH$NAME: Sodium Cholate Hydrate
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Triterpenoid CLASS3 Cholic acid
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.579
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)
CH$LINK: CAS 81-25-4
CH$LINK: KEGG C00695
CH$LINK: PUBCHEM CID:221493
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-UHFFFAOYSA-N

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

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 409.45

PK$SPLASH: splash10-0a4i-2000900000-0610ff1ca356e8f30fe5
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  23.0 27795.0 477
  406.0 3397.0 58
  407.0 13233.0 227
  408.0 7827.0 134
  409.0 58227.0 999
  410.0 8375.0 144
//

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