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MassBank Record: NU000178

7alpha,12beta-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: NU000178
RECORD_TITLE: 7alpha,12beta-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$NAME: 7alpha,12beta-Dihydroxy-5beta-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0050
CH$LINK: INCHIKEY ZHCAAZIHTDCFJX-CIKBIKKZSA-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$SPLASH: splash10-0007-2089000000-ef26c45e179a48f7bc71
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  58.95 23223 99
  60.92 2291 10
  64.91 2191 9
  68.94 16308 70
  79.90 21496 92
  82.91 2452 10
  96.91 3412 15
  98.91 12452 53
  112.95 3377 14
  212.06 4553 19
  248.95 2284 10
  255.23 7973 34
  280.95 2816 12
  283.26 9068 39
  298.94 234331 999
  299.95 16334 70
  300.94 14512 62
  391.29 212363 905
  392.29 60063 256
  393.29 9571 41
  473.29 8745 37
  783.59 3499 15
  805.57 4822 21
//

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