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MassBank Record: NU000401

3a,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V

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

ACCESSION: NU000401
RECORD_TITLE: 3a,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V
DATE: 2016.01.19 (Created 2014.12.15)
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$NAME: 3a,4b-Dihydroxy-5b-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 4446906
CH$LINK: INCHIKEY LKUNZSUKADSCME-MZWKDJGJSA-N
CH$LINK: LIPIDBANK BBA0022
CH$LINK: PUBCHEM CID:5283818

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 -30 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0059-9000200010-3d97af883147593af9a8
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  58.97945 8.6213 86
  59.98383 0.1136 1
  61.95477 13.7092 137
  62.48936 0.1022 1
  68.96683 1.327 13
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  78.89125 100 999
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  79.53097 0.0851 1
  80.88978 99.335 992
  81.14396 0.4619 5
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  92.91152 0.1378 1
  98.93088 0.1914 2
  112.97275 5.0019 50
  115.0654 0.1478 1
  126.89432 1.6441 16
  130.97822 0.1806 2
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  158.84814 0.4194 4
  160.83737 1.0938 11
  162.84103 0.4194 4
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  785.5969 1.0318 10
  786.61863 0.2757 3
  819.57218 2.9309 29
  820.5814 1.7199 17
  821.56459 2.4985 25
  823.56861 0.1084 1
  863.52838 5.4514 54
  864.54044 3.1402 31
  865.51751 11.815 118
//

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