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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)

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 (Created 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
//

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