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MassBank Record: NU000480

3b,6b-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: NU000480
RECORD_TITLE: 3b,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 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 -150 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0007-4479710020-94b09b2f21b1eedf6e18
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  63.10738 11.3782 114
  64.10409 8.1593 82
  64.75668 0.7446 7
  73.13063 2.7548 28
  79.06854 32.1746 321
  80.06603 2.8183 28
  81.02276 3.8417 38
  82.77647 1.2196 12
  85.12611 2.3323 23
  88.08045 0.6449 6
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  89.11804 1.5481 15
  89.74553 0.5411 5
  93.12116 0.9562 10
  95.15052 0.4858 5
  100.07682 0.9253 9
  113.04493 29.78 298
  113.68994 0.6543 7
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  146.66653 0.7919 8
  147.11944 0.6211 6
  149.03112 0.6541 7
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  156.00231 0.6288 6
  164.59987 1.0029 10
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  168.00912 0.3524 4
  169.00371 0.5388 5
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  248.95822 100 999
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  250.97332 1.4161 14
  261.05646 0.6376 6
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  330.96271 0.945 9
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  799.22888 2.2989 23
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  808.57233 0.6611 7
  821.47318 0.4132 4
  825.53599 1.4178 14
  828.54091 1.5479 15
  829.54127 0.6424 6
  839.2516 0.6824 7
  847.52623 0.9229 9
  849.53442 0.8998 9
  853.22938 1.0027 10
  881.54998 2.1072 21
  882.55051 1.2339 12
  891.19504 0.7459 7
  935.16817 1.3867 14
  947.47286 0.5946 6
  973.03024 0.8993 9
  985.4685 1.0191 10
  987.27666 0.6039 6
  989.51877 0.5428 5
//

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