MassBank Record: NU000415



 3b,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; Orifice voltage -150 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000415
RECORD_TITLE: 3b,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; Orifice voltage -150 V
DATE: 2016.01.19 (2015.01.26)
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$NAME: 3b,4b-Dihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20+,22-,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446907 CH$LINK: INCHIKEY LKUNZSUKADSCME-IJJHXVMPSA-N CH$LINK: LIPIDBANK BBA0023 CH$LINK: PUBCHEM CID:5283819
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 -150 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0059-9001000000-4fc23e5367c969097f7c PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 61.95486 0.9655 10 78.89093 100 999 79.11042 0.3048 3 79.46415 0.6078 6 79.93096 1.2974 13 80.88951 99.7656 997 81.14374 0.3023 3 81.49048 0.7743 8 96.93959 0.1963 2 119.03908 1.2193 12 126.89378 0.9158 9 136.86582 0.1474 1 163.89266 0.1866 2 165.89127 0.2268 2 180.82508 0.8084 8 182.82089 1.462 15 183.00968 4.1794 42 184.02033 0.3451 3 184.81688 0.893 9 197.03122 0.2035 2 325.19479 0.2471 2 391.28276 18.6792 187 392.28633 7.0637 71 393.31424 0.6657 7 423.31968 0.4403 4 424.33185 0.1683 2 449.2606 0.2233 2 471.22355 1.6459 16 472.23363 0.687 7 473.2163 1.6432 16 474.22125 0.5008 5 493.21879 0.6197 6 495.20458 0.6471 6 496.21815 0.1889 2 805.58017 1.3013 13 806.59102 0.8111 8 863.53262 0.606 6 864.5584 0.2929 3 865.52704 0.5742 6 866.53653 0.142 1 //