ACCESSION: MSBNK-Nihon_Univ-NU000414
RECORD_TITLE: 3b,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; Orifice voltage -120 V
DATE: 2016.01.19 (Created 2015.01.26)
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$NAME: 3b,4b-Dihydroxy-5b-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 4446907
CH$LINK: INCHIKEY LKUNZSUKADSCME-IJJHXVMPSA-N
CH$LINK: LIPIDBANK BBA0023
CH$LINK: PUBCHEM CID:5283819

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$SPLASH: splash10-005c-9002000000-ff83a5cbd09b5e1ee1cb
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  61.95495 5.2819 53
  78.8911 100 999
  79.11033 0.6099 6
  79.42661 0.0869 1
  79.45461 0.3317 3
  79.93101 0.3891 4
  80.88962 99.6583 996
  81.06167 0.1436 1
  81.14346 0.4347 4
  81.4896 0.4454 4
  96.94073 0.3951 4
  126.89354 0.9427 9
  136.86662 0.1747 2
  138.86832 0.1561 2
  163.89297 0.1373 1
  180.8251 0.6093 6
  183.01063 3.2076 32
  184.01993 0.4302 4
  184.81914 0.3206 3
  185.01009 0.2749 3
  297.16814 0.2092 2
  311.16668 0.78 8
  325.19196 1.171 12
  326.19858 0.1682 2
  339.2099 0.9528 10
  340.21263 0.1343 1
  391.28216 39.3682 393
  391.7209 0.1351 1
  391.85942 0.4027 4
  392.28677 13.0916 131
  393.30943 2.3502 23
  394.3242 0.2446 2
  407.29468 0.2228 2
  423.31818 1.4627 15
  424.33004 0.4305 4
  449.26075 0.4448 4
  451.26423 0.2453 2
  471.22741 0.9391 9
  472.22806 0.2399 2
  473.21938 0.9636 10
  474.21977 0.1933 2
  493.21574 0.6298 6
  495.20411 0.695 7
  496.22794 0.2333 2
  783.60758 0.3467 3
  784.60129 0.2039 2
  805.58257 0.9656 10
  806.59932 0.5928 6
  863.53473 0.3823 4
  864.55153 0.1782 2
  865.5366 0.3671 4
  866.53646 0.0723 1
//