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MassBank Record: NU000399

2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V

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

ACCESSION: NU000399
RECORD_TITLE: 2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V
DATE: 2016.01.19 (Created 2014.12.05)
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$NAME: 2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O6
CH$EXACT_MASS: 424.28249
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,17+,18-,19+,20+,22+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4446982
CH$LINK: INCHIKEY IMMADCCLTPCOKH-HNWZYOJHSA-N
CH$LINK: LIPIDBANK BBA0115
CH$LINK: PUBCHEM CID:5283894

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 -120 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-00di-0001900010-6804e8a9038043822fda
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  61.91649 6.3885 64
  63.89222 1.4256 14
  68.92761 2.312 23
  79.90111 1.5965 16
  96.91742 1.0712 11
  112.95358 1.9867 20
  205.15923 0.8547 9
  248.96442 2.0831 21
  249.18766 0.7353 7
  325.22762 1.4977 15
  341.25645 3.836 38
  342.24788 1.0022 10
  343.26259 1.9768 20
  357.25852 1.117 11
  359.26641 3.799 38
  360.26127 1.0531 11
  375.29224 4.0906 41
  376.29761 1.1424 11
  387.2598 0.865 9
  391.29461 1.1211 11
  405.26668 3.1101 31
  407.26231 0.7316 7
  423.28256 100 999
  424.27739 29.5026 295
  425.28555 6.0103 60
  426.28273 0.7097 7
  427.25672 1.9993 20
  445.26458 6.1727 62
  446.26001 1.8679 19
  455.30661 2.0761 21
  459.27647 2.0997 21
  485.29935 1.0171 10
  499.26424 1.3215 13
  847.5725 1.2824 13
  869.55435 14.5449 145
  870.54519 8.0973 81
  871.5366 2.7887 28
  872.5808 0.7043 7
  891.51844 2.4431 24
  892.53932 1.2209 12
  913.52494 0.9631 10
  914.5227 0.581 6
//

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