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MassBank Record: NU000432

3b,4b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V

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

ACCESSION: NU000432
RECORD_TITLE: 3b,4b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V
DATE: 2016.01.19 (Created 2015.02.03)
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$NAME: 3b,4b,12a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-20,22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14+,15-,16+,17-,18+,19+,20+,22-,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4446952
CH$LINK: INCHIKEY FRYVQXCDSBCDAU-RRYZYELHSA-N
CH$LINK: LIPIDBANK BBA0078
CH$LINK: PUBCHEM CID:5283864

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 -60 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0aor-7110900020-df691a0c5c16174e3d48
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
  51.25479 0.6999 7
  59.22313 15.5285 155
  60.2245 0.3209 3
  61.19207 0.8389 8
  62.18972 5.7602 58
  65.1647 0.1628 2
  69.17869 82.2932 822
  69.38743 0.3441 3
  69.7482 0.6076 6
  70.18047 1.1524 12
  73.20171 1.5358 15
  79.11967 3.4084 34
  81.07394 0.3543 4
  85.17525 0.4586 5
  87.18825 0.4726 5
  89.16519 0.7926 8
  93.16942 0.1884 2
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  111.08721 0.2605 3
  113.08788 10.1576 101
  114.09117 0.2724 3
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  127.09098 0.2645 3
  141.08887 0.1338 1
  143.0871 0.2055 2
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  151.11893 0.1379 1
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  213.11168 0.5462 5
  214.10794 0.1433 1
  221.18869 0.3 3
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  227.22812 1.8994 19
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  793.43847 0.3415 3
  815.52696 14.531 145
  816.52704 7.889 79
  817.54602 2.5572 26
  818.05447 0.2086 2
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  821.46505 0.1397 1
  837.51253 6.5658 66
  838.512 3.6457 36
  839.52734 1.2251 12
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  973.48902 0.2209 2
//

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