MassBank Record: PT206683

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(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

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

ACCESSION: PT206683
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: Acquisition and generation of the data is financially supported in part by CREST/JST.
COMMENT: Build 1 2009/06/24

CH$NAME: Chenodeoxycholic acid
CH$NAME: Ursocholic acid
CH$NAME: Cholalic acid
CH$NAME: Cholalin
CH$NAME: Colalin
CH$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: Chenodiol
CH$NAME: Cholsaeure
CH$NAME: Sodium Cholate Hydrate
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Triterpenoid CLASS3 Cholic acid
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.57900000000000773070496506989002227783203125
CH$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$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

PK$SPLASH: splash10-0a4i-1027900000-31f3cf065ad48561c0a2
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  69.0355 220.4 51
  95.0505 264.0 61
  251.2012 336.9 78
  289.2174 920.5 214
  325.2532 450.7 105
  327.2692 264.3 61
  341.2494 274.9 64
  343.2645 1740.0 404
  345.2805 798.1 185
  353.2487 283.4 66
  407.2798 4305.0 999
//