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MassBank Record: NU000360

3beta,7beta,12beta-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: NU000360
RECORD_TITLE: 3beta,7beta,12beta-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$NAME: 3beta,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0099
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-ODBXGGFUSA-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$SPLASH: splash10-0a4i-3106900020-13b37f1e8ca8554fc5c3
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  56.71 5069 26
  61.68 9507 48
  68.76 67094 340
  69.76 2906 15
  70.78 3327 17
  79.72 5706 29
  82.82 3135 16
  94.86 5651 29
  96.78 5968 30
  106.93 6193 31
  108.92 6547 33
  112.85 7870 40
  122.96 2750 14
  124.98 2739 14
  139.02 17729 90
  182.98 7834 40
  205.14 8303 42
  231.17 2957 15
  233.18 3302 17
  248.96 4985 25
  287.23 2844 14
  291.23 2952 15
  317.25 5491 28
  319.27 2553 13
  325.23 4298 22
  327.24 4464 23
  333.27 3668 19
  341.25 9849 50
  342.25 2422 12
  343.26 25154 127
  344.27 6907 35
  345.28 3612 18
  359.26 28042 142
  360.26 7896 40
  361.27 54976 278
  362.28 16288 82
  363.29 4602 23
  369.24 2528 13
  371.26 3369 17
  387.25 3196 16
  389.27 4884 25
  391.28 4506 23
  393.30 4795 24
  405.27 5514 28
  407.28 197423 999
  408.28 56066 284
  409.28 9602 49
  443.25 9188 46
  445.25 3114 16
  485.28 7327 37
  815.57 25814 131
  816.57 14175 72
  817.59 4509 23
  837.55 25731 130
  838.56 13873 70
  839.57 4591 23
//

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