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MassBank Record: NU000424

3b,4b,7a-Trihydroxy-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: NU000424
RECORD_TITLE: 3b,4b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V
DATE: 2016.01.19 (Created 2015.02.02)
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$NAME: 3b,4b,7a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14-,15+,16+,17-,18+,19-,21+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446936
CH$LINK: INCHIKEY AIHWGPJJINPTRP-HDTBEFIJSA-N
CH$LINK: LIPIDBANK BBA0061
CH$LINK: PUBCHEM CID:5283848

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$SPLASH: splash10-0a4r-0001900020-2a74b9c2651099e31422
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
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  73.18605 0.1829 2
  79.11966 9.4553 94
  80.1169 1.0564 11
  81.13718 0.7681 8
  85.17608 0.4767 5
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  89.16619 0.4104 4
  96.08192 0.1313 1
  97.08725 1.1122 11
  99.13088 0.6807 7
  113.08904 3.5846 36
  116.09745 0.2139 2
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  130.05943 0.1137 1
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  157.07366 0.1493 1
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  173.06073 0.1598 2
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  183.06031 1.6516 16
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  815.54433 1.3522 14
  816.53298 0.8297 8
  817.55807 0.3286 3
  837.5091 26.92 269
  838.51161 14.7863 148
  839.5247 4.8898 49
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  859.51064 1.6604 17
  860.50049 0.8988 9
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  928.48547 0.1558 2
  949.48494 0.1809 2
//

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