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MassBank Record: NU000345

3beta,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -150 V

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

ACCESSION: NU000345
RECORD_TITLE: 3beta,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -150 V
DATE: 2016.01.19 (Created 2013.02.27)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY-NC-SA
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.

CH$NAME: 3beta,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0094
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-OJGXVJBCSA-N

AC$INSTRUMENT: JMS-T100LP, JEOL Ltd.
AC$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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_GUIDE_PEAK_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: LENS_VOLTAGE -10 V
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: NEBULIZING_GAS N2
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 407.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-3015900020-058783f91a09c26e70d3
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  56.71 4792 44
  61.68 3163 29
  68.76 39578 362
  79.72 2131 19
  82.82 2651 24
  94.86 2422 22
  96.78 1995 18
  108.92 2712 25
  112.85 4351 40
  122.96 5695 52
  205.14 4033 37
  231.17 2360 22
  233.15 13275 121
  235.16 3459 32
  248.96 6496 59
  289.22 2721 25
  301.22 3406 31
  317.25 3165 29
  327.26 3744 34
  341.25 7025 64
  343.27 10665 98
  344.27 2939 27
  345.28 4004 37
  359.26 11850 108
  360.27 3309 30
  361.27 17054 156
  362.28 4925 45
  363.29 4569 42
  391.29 3948 36
  393.30 5792 53
  395.32 8456 77
  407.28 109263 999
  408.28 31086 284
  409.28 6445 59
  427.25 6983 64
  429.26 2707 25
  461.29 4280 39
  837.56 22133 202
  838.56 12080 110
  839.57 4013 37
//

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