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MassBank Record: NU000496

3a,6b,7b-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -30 V; Negative; In-suorce decay

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

ACCESSION: NU000496
RECORD_TITLE: 3a,6b,7b-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -30 V; Negative; In-suorce decay
DATE: 2016.01.12
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
COMMENT: In-suorce decay

CH$NAME: 3a,6b,7b-Trihydroxy-5b-cholan-24-oic acid
CH$NAME: beta-Muricholic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446941
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-CRKPLTDNSA-N
CH$LINK: LIPIDBANK BBA0067
CH$LINK: PUBCHEM CID:5283853

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 -30 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-03di-4900200000-def835748058dc4703f6
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  59.02831 5.4 54
  62.00194 2.5 25
  69.00588 35.7 357
  75.01688 15.2 152
  89.02927 1.2 12
  112.98767 100.0 999
  113.66403 1.0 10
  113.98912 2.1 21
  153.02905 4.9 49
  166.99235 1.4 14
  226.97452 3.0 30
  248.95629 8.8 88
  384.93713 1.8 18
  407.27642 15.7 157
  408.28051 4.4 44
  439.30409 3.8 38
  440.31253 1.2 12
  505.27822 1.1 11
  611.4219 1.0 10
  611.92999 0.8 8
  815.56999 1.4 14
  837.55835 0.7 7
//

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