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MassBank Record: NU000183

7beta,12alpha-Dihydroxy-5beta-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: NU000183
RECORD_TITLE: 7beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V
DATE: 2016.01.19 (Created 2013.01.28)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (C) Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.

CH$NAME: 7beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)O[H])CCC1(C(C3([H])CC4O)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$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$LINK: LIPIDBANK BBA0051
CH$LINK: INCHIKEY ZHCAAZIHTDCFJX-BJMHMCHXSA-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$SPLASH: splash10-0006-0019000000-f5fbfc3bd639a3532bbe
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  58.95 23741 46
  61.92 3238 6
  64.91 2181 4
  68.93 15345 30
  79.90 12547 24
  86.95 3330 6
  96.91 4115 8
  98.91 7610 15
  112.95 3020 6
  212.06 4736 9
  255.23 7441 14
  283.26 4599 9
  298.94 126706 244
  299.94 8404 16
  300.94 7691 15
  345.28 4791 9
  391.29 519112 999
  392.29 147257 283
  393.29 23280 45
  473.29 9403 18
  474.29 3090 6
  783.58 18958 36
  784.58 10631 20
  785.60 3422 7
  805.57 10825 21
  806.57 6031 12
//

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