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MassBank Record: NU000359

3beta,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -120 V

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

ACCESSION: NU000359
RECORD_TITLE: 3beta,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -120 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$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$SPLASH: splash10-0a4i-0002900010-ed71f3e82b1d572af53a
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  61.68 26396 50
  68.76 24363 46
  79.72 4291 8
  96.78 6651 13
  106.93 2220 4
  112.85 4996 9
  139.02 6208 12
  182.98 3941 7
  205.14 3090 6
  248.96 3022 6
  283.27 3066 6
  311.17 2914 5
  325.20 5308 10
  327.24 2964 6
  339.21 3281 6
  341.25 5633 11
  343.27 19495 37
  344.27 5261 10
  345.28 3072 6
  359.26 21539 41
  360.27 5877 11
  361.28 64690 122
  362.28 18929 36
  363.29 6247 12
  371.26 3571 7
  375.29 3212 6
  387.26 3211 6
  389.27 7485 14
  391.29 10717 20
  392.29 3211 6
  393.30 7884 15
  395.32 4468 8
  405.27 9065 17
  407.28 529761 999
  408.28 151174 285
  409.29 24839 47
  410.29 1659 3
  429.26 2809 5
  443.25 7916 15
  445.25 2741 5
  485.28 6846 13
  815.58 30081 57
  816.58 16206 31
  817.59 5132 10
  837.56 19683 37
  838.56 10829 20
  839.57 3582 7
//

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