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MassBank Record: NU000245

7alpha-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -150 V

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

ACCESSION: NU000245
RECORD_TITLE: 7alpha-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -150 V
DATE: 2016.01.19 (Created 2013.02.20)
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$NAME: 7alpha-Hydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O3
CH$EXACT_MASS: 376.29775
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0013
CH$LINK: INCHIKEY JVMCMMXFADJQKU-HELGRDCBSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 375.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0009300100-b952b92884f690188287
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  62.05 5981 64
  64.02 2160 23
  80.00 3048 33
  183.02 10260 110
  357.28 2558 27
  375.29 93124 999
  376.29 27639 297
  377.30 4416 47
  397.27 3472 37
  407.32 27398 294
  408.32 8323 89
  429.30 8386 90
  485.29 7380 79
  773.57 12433 133
  774.57 6850 73
//

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