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MassBank Record: NU000479

3b,6b-Dihydroxy-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)

ACCESSION: NU000479
RECORD_TITLE: 3b,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 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$NAME: 3b,6b-Dihydroxy-5b-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 4446911
CH$LINK: INCHIKEY DGABKXLVXPYZII-UNSLZIRMSA-N
CH$LINK: LIPIDBANK BBA0027

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$SPLASH: splash10-0006-3119200000-b46d4d41d33a62920d83
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  61.1366 3.7531 37
  62.13433 7.2155 72
  63.10851 0.4584 5
  64.10425 3.5445 35
  65.10997 1.3602 14
  69.12596 14.361 143
  73.12928 1.5784 16
  79.06836 10.5597 105
  80.06622 0.9174 9
  81.0216 0.4288 4
  85.12537 0.9546 10
  89.11544 0.689 7
  93.11939 0.7924 8
  97.03987 0.4696 5
  113.04515 9.7962 98
  114.04656 0.2855 3
  141.03744 0.6691 7
  153.05932 0.342 3
  154.99767 6.4072 64
  156.02397 0.3142 3
  167.01237 3.5336 35
  173.02113 0.3354 3
  183.02093 0.3106 3
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  197.97379 0.5274 5
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  205.16486 0.4063 4
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  225.00334 0.3366 3
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  392.2879 28.6713 286
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  394.29842 0.4475 4
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  828.54999 0.289 3
  859.5595 0.5978 6
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  881.56242 0.5319 5
  941.53175 0.4349 4
  947.50492 0.3174 3
  963.52445 0.2897 3
//

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