ACCESSION: MSBNK-RIKEN_ReSpect-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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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-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
//