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MassBank Record: NU000486

3a,6a,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: NU000486
RECORD_TITLE: 3a,6a,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$NAME: 3a,6a,7b-Trihydroxy-5b-cholan-24-oic acid
CH$NAME: omega-Muricholic acid
CH$NAME: beta-Hyocholic acid
CH$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$LINK: CHEMSPIDER 4446939
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-NTPBNISXSA-N
CH$LINK: LIPIDBANK BBA0065
CH$LINK: PUBCHEM CID:5283851
CH$LINK: COMPTOX DTXSID10415287

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$SPLASH: splash10-03di-4910200000-63c6b09a62e019365591
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  59.02853 5.5 55
  62.00194 2.4 24
  69.00602 36.7 367
  75.01694 14.0 140
  89.02856 1.2 12
  112.98789 100.0 999
  113.64536 1.0 10
  113.98941 2.3 23
  114.23024 0.5 5
  153.02939 4.6 46
  166.99273 1.4 14
  226.97419 3.0 30
  248.95616 9.2 92
  384.93606 2.0 20
  407.27645 15.7 157
  408.28082 4.4 44
  439.30375 3.7 37
  440.30985 1.2 12
  505.27787 1.2 12
  611.42079 1.0 10
  611.92168 0.8 8
  815.56557 1.3 13
  837.54899 0.7 7
//

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