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MassBank Record: NU000108

3beta-Hydroxy-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: NU000108
RECORD_TITLE: 3beta-Hydroxy-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) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.

CH$NAME: 3beta-Hydroxy-5beta-cholan-24-oic acid
CH$NAME: Isolithocholic 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])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
CH$LINK: CAS 1534-35-6
CH$LINK: KEGG C17658
CH$LINK: LIPIDBANK BBA0004
CH$LINK: INCHIKEY SMEROWZSTRWXGI-WFVDQZAMSA-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$FOCUSED_ION: PRECURSOR_M/Z 375.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-2009000000-6240fbf87ef190ea0e94
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.99 35193 143
  60.97 4243 17
  61.97 3142 13
  68.98 28683 116
  96.95 4472 18
  112.97 6222 25
  212.07 4083 17
  248.96 6354 26
  255.23 4026 16
  298.94 2781 11
  375.29 246506 999
  376.29 68623 278
  377.30 11145 45
  393.30 3766 15
  407.32 15178 62
  408.32 4498 18
  457.29 10605 43
  458.30 2886 12
  751.59 4946 20
  773.57 3127 13
//

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