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MassBank Record: NU000318

7beta,12beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V

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

ACCESSION: NU000318
RECORD_TITLE: 7beta,12beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V
DATE: 2016.01.19 (Created 2013.02.22)
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$NAME: 7beta,12beta-Dihydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0056
CH$LINK: INCHIKEY ZHCAAZIHTDCFJX-JLXCKZAHSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 391.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0009000000-aa582bcb72e487c65939
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  60.67 2483 3
  61.68 45064 60
  68.72 52330 69
  96.78 4336 6
  112.85 4698 6
  227.19 3638 5
  233.15 4657 6
  241.21 2779 4
  250.14 3491 5
  255.23 14097 19
  256.23 2487 3
  265.15 6212 8
  283.27 5239 7
  293.18 3408 5
  309.18 2801 4
  311.17 5237 7
  325.19 5905 8
  339.20 4884 6
  345.28 11219 15
  346.29 2928 4
  379.32 2454 3
  389.27 15447 20
  390.27 4775 6
  391.29 755304 999
  391.81 2960 4
  392.29 258964 343
  393.29 54507 72
  394.30 4378 6
  485.28 8133 11
  783.58 34131 45
  784.58 18654 25
  785.60 5685 8
  805.56 12936 17
  806.57 6855 9
//

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