ACCESSION: MSBNK-RIKEN_ReSpect-PT206680
RECORD_TITLE: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid, 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-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CH$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: INCHIKEY BHQCQFFYRZLCQQ-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 407.27976

PK$SPLASH: splash10-0a4i-0001900000-9583bd9c6c0d2b069b68
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  289.2206 365.2 64
  343.2677 541.1 95
  345.2841 352.9 62
  407.2798 5667.0 999
//