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MassBank Record: NU000457

6b-Hydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -40 V

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

ACCESSION: NU000457
RECORD_TITLE: 6b-Hydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -40 V
DATE: 2016.01.19 (Created 2015.02.04)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
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.
COMMENT: [Mass_spectrometry] Sampling interval 1 Hz

CH$NAME: 6b-Hydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O3
CH$EXACT_MASS: 376.29775
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CCCC4)C)O)C
CH$IUPAC: InChI=1S/C24H40O3/c1-15(7-10-22(26)27)17-8-9-18-16-14-21(25)20-6-4-5-12-23(20,2)19(16)11-13-24(17,18)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446893
CH$LINK: INCHIKEY AOZMFMMOEOBOTA-YVHYCUFNSA-N
CH$LINK: LIPIDBANK BBA0008

AC$INSTRUMENT: JMS-T100LP, JEOL
AC$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: ION_GUIDE_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1000
AC$MASS_SPECTROMETRY: NEBULIZER N2
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMP 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-014i-9001000000-0abd343d900576d233c8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  61.93525 11.1886 112
  68.94766 100 999
  69.51064 0.7189 7
  69.95188 1.4364 14
  72.9623 1.2892 13
  78.87694 1.7325 17
  80.87585 1.7804 18
  84.98765 5.2807 53
  93.00033 1.5349 15
  112.96061 7.8989 79
  154.96159 1.3781 14
  212.06942 7.0994 71
  213.0734 1.023 10
  255.23184 1.8422 18
  375.28746 12.0898 121
  376.2928 3.5533 35
//

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