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MassBank Record: NU000299

3beta,12beta-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: NU000299
RECORD_TITLE: 3beta,12beta-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$NAME: 3beta,12beta-Dihydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21-,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0047
CH$LINK: INCHIKEY KXGVEGMKQFWNSR-QVJCARKASA-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$SPLASH: splash10-0006-0009000000-15543814e348e96cb3d8
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  62.11 13931 70
  69.10 3509 18
  80.05 2675 13
  113.04 4755 24
  248.96 6054 30
  327.27 9935 50
  328.28 2607 13
  343.27 26289 131
  344.27 6674 33
  345.28 44028 220
  346.29 11378 57
  347.30 14767 74
  348.30 3811 19
  355.27 4879 24
  373.28 3609 18
  375.30 3370 17
  377.31 3468 17
  379.33 9421 47
  380.33 2715 14
  389.28 2942 15
  391.29 199868 999
  392.29 56382 282
  393.30 10145 51
  411.26 7603 38
  413.28 9125 46
  414.28 2599 13
  445.30 4804 24
  805.57 11183 56
  806.57 6042 30
//

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