ACCESSION: MSBNK-Nihon_Univ-NU000404
RECORD_TITLE: 3a,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V
DATE: 2016.01.19 (Created 2014.12.15)
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$NAME: 3a,4b-Dihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H]([C@@H]4O)O)C)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446906
CH$LINK: INCHIKEY LKUNZSUKADSCME-MZWKDJGJSA-N
CH$LINK: LIPIDBANK BBA0022
CH$LINK: PUBCHEM CID:5283818

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$SPLASH: splash10-0059-9000000000-e2be2ef924182c958d20
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  61.95498 3.2965 33
  78.89103 100 999
  79.11089 0.3362 3
  79.46206 0.3013 3
  79.935 0.4801 5
  80.88965 99.75 997
  81.1441 0.2401 2
  81.49249 0.3325 3
  96.94192 0.7496 7
  126.89435 1.3529 14
  180.8238 0.6493 6
  182.82261 1.1833 12
  183.00981 2.4284 24
  184.02199 0.2568 3
  184.81826 0.4374 4
  185.00276 0.2571 3
  311.16419 0.8556 9
  325.19222 1.0632 11
  326.19929 0.1826 2
  339.21211 1.1063 11
  391.2835 14.0447 140
  392.2864 4.7129 47
  393.31667 0.6914 7
  423.31701 1.8745 19
  424.32283 0.7045 7
  471.22501 0.9098 9
  472.23958 0.1764 2
  473.21704 0.8453 8
  474.22006 0.1646 2
  493.21274 0.286 3
  495.20641 0.2906 3
  783.60757 0.191 2
  863.5314 0.3057 3
  864.56071 0.1612 2
  865.53638 0.3846 4
//