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MassBank Record: NU000481

3a,6a,7a-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: NU000481
RECORD_TITLE: 3a,6a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -30 V; Negative; In-suorce decay
DATE: 2016.01.07
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-source decay

CH$NAME: 3a,6a,7a-Trihydroxy-5b-cholan-24-oic acid
CH$NAME: Hyocholic acid
CH$NAME: Gamma-Muricholic acid
CH$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$LINK: CHEMSPIDER 83777
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-KWXDGCAGSA-N
CH$LINK: LIPIDBANK BBA0064
CH$LINK: PUBCHEM CID:92805

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$SPLASH: splash10-03di-6910100000-9296fe0b342aaf5cd11f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  59.18065 34.4 344
  62.14754 2.0 20
  69.13757 33.9 339
  75.13762 8.3 83
  113.05349 100.0 999
  113.70302 0.9 9
  114.05391 2.1 21
  153.06093 2.9 29
  226.98055 5.2 52
  248.96035 8.1 81
  384.93578 2.5 25
  407.28024 4.0 40
  408.28633 1.1 11
  439.30884 4.4 44
  440.31478 1.4 14
  467.30536 3.0 30
  468.31062 0.9 9
  520.91961 0.8 8
  521.27908 1.9 19
  815.57456 1.6 16
  816.58192 0.9 9
  837.55645 0.7 7
//

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