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MassBank Record: MSBNK-Nihon_Univ-NU000473

3b,6a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V

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

ACCESSION: MSBNK-Nihon_Univ-NU000473
RECORD_TITLE: 3b,6a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V
DATE: 2016.01.19 (Created 2015.02.04)
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$NAME: 3b,6a-Dihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446910
CH$LINK: INCHIKEY DGABKXLVXPYZII-MMTMODRTSA-N
CH$LINK: LIPIDBANK BBA0026
CH$LINK: COMPTOX DTXSID50415286

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 -90 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0296-9234100000-a365d5e079c4a0ad3a14
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
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  65.1097 10.0197 100
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  69.12553 100 999
  69.68947 0.5827 6
  70.12704 1.414 14
  73.12887 2.494 25
  75.11495 0.6015 6
  79.06843 22.2522 222
  80.06567 1.7952 18
  81.02329 2.4143 24
  85.12429 5.6471 56
  87.10031 0.7456 7
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  94.12127 0.7791 8
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  99.08342 2.2025 22
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  121.09353 0.4467 4
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  136.07892 1.9579 20
  139.074 0.8461 8
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  254.22668 0.3362 3
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  391.28353 74.9967 749
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  393.30016 4.2267 42
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  980.93314 0.4669 5
//

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