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MassBank Record: NU000304

7alpha,12alpha-Dihydroxy-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: NU000304
RECORD_TITLE: 7alpha,12alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -120 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$NAME: 7alpha,12alpha-Dihydroxy-5alpha-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0053
CH$LINK: INCHIKEY ZHCAAZIHTDCFJX-VKOHPBAUSA-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$FOCUSED_ION: PRECURSOR_M/Z 391.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0009000000-89af06b0c44d509f4d0d
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  61.70 21659 29
  68.73 1531 2
  79.74 3663 5
  96.80 13136 18
  183.02 14132 19
  184.03 2784 4
  205.19 2462 3
  217.20 5452 7
  219.22 7008 9
  301.33 3769 5
  311.25 9758 13
  317.36 2943 4
  325.29 18236 24
  326.32 4338 6
  327.35 14561 19
  328.36 3797 5
  329.37 17262 23
  330.38 4790 6
  339.29 10290 14
  343.35 28441 38
  344.36 7482 10
  345.37 54254 72
  346.37 14401 19
  347.38 14834 20
  348.39 4020 5
  353.33 3666 5
  355.36 3774 5
  371.35 9724 13
  372.36 2823 4
  373.37 7401 10
  375.38 9093 12
  376.39 2736 4
  377.40 17689 24
  378.41 5305 7
  379.42 26719 36
  380.42 7830 10
  389.37 5941 8
  391.39 747593 999
  391.91 2844 4
  392.39 254768 340
  393.39 55112 74
  394.40 4436 6
  407.39 3108 4
  423.42 4451 6
  427.37 3288 4
  449.36 2890 4
  485.41 3038 4
  783.78 15327 20
  784.78 8478 11
  805.77 22279 30
  806.77 12027 16
  807.77 4057 5
//

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