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MassBank Record: NU000307

7alpha,12beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V

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

ACCESSION: NU000307
RECORD_TITLE: 7alpha,12beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$NAME: 7alpha,12beta-Dihydroxy-5alpha-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0054
CH$LINK: INCHIKEY ZHCAAZIHTDCFJX-YYPSVLEDSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$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$SPLASH: splash10-03di-9200000000-8a77b50e1e95f05407a5
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.04 3505 21
  60.85 170503 999
  61.83 3877 23
  63.76 33260 195
  64.79 14291 84
  70.62 85105 499
  76.51 19891 117
  86.31 40536 238
  90.28 8761 51
  92.26 16225 95
  96.22 6512 38
  113.88 60026 352
  117.90 4258 25
  119.81 4500 26
  133.69 2695 16
  141.60 4896 29
  145.59 10989 64
  149.59 2900 17
  195.21 2859 17
  391.29 6534 38
//

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