MassBank Record: NU000399



 2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000399
RECORD_TITLE: 2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V
DATE: 2016.01.19 (Created 2014.12.05)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
COPYRIGHT: Copyright (C) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.
COMMENT: [Mass_spectrometry] Sampling interval 1 Hz

CH$NAME: 2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O6 CH$EXACT_MASS: 424.28249 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)O)C CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,17+,18-,19+,20+,22+,23+,24-/m1/s1 CH$LINK: CHEMSPIDER 4446982 CH$LINK: INCHIKEY IMMADCCLTPCOKH-BDKXLFPXSA-N CH$LINK: LIPIDBANK BBA0115 CH$LINK: PUBCHEM 5283894
AC$INSTRUMENT: JMS-T100LP, JEOL AC$INSTRUMENT_TYPE: LC-ESI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 250 C AC$MASS_SPECTROMETRY: ION_GUIDE_VOLTAGE 1500 V AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1000 AC$MASS_SPECTROMETRY: NEBULIZER N2 AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V AC$MASS_SPECTROMETRY: ORIFICE_TEMP 80 C AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-00di-0001900010-6804e8a9038043822fda PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 61.91649 6.3885 64 63.89222 1.4256 14 68.92761 2.312 23 79.90111 1.5965 16 96.91742 1.0712 11 112.95358 1.9867 20 205.15923 0.8547 9 248.96442 2.0831 21 249.18766 0.7353 7 325.22762 1.4977 15 341.25645 3.836 38 342.24788 1.0022 10 343.26259 1.9768 20 357.25852 1.117 11 359.26641 3.799 38 360.26127 1.0531 11 375.29224 4.0906 41 376.29761 1.1424 11 387.2598 0.865 9 391.29461 1.1211 11 405.26668 3.1101 31 407.26231 0.7316 7 423.28256 100 999 424.27739 29.5026 295 425.28555 6.0103 60 426.28273 0.7097 7 427.25672 1.9993 20 445.26458 6.1727 62 446.26001 1.8679 19 455.30661 2.0761 21 459.27647 2.0997 21 485.29935 1.0171 10 499.26424 1.3215 13 847.5725 1.2824 13 869.55435 14.5449 145 870.54519 8.0973 81 871.5366 2.7887 28 872.5808 0.7043 7 891.51844 2.4431 24 892.53932 1.2209 12 913.52494 0.9631 10 914.5227 0.581 6 //