ACCESSION: MSBNK-Nihon_Univ-NU000289
RECORD_TITLE: 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -120 V
DATE: 2016.01.19 (Created 2013.02.22)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY-NC-SA
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.

CH$NAME: 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic acid
CH$NAME: Allo-isodeoxycholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0045
CH$LINK: INCHIKEY KXGVEGMKQFWNSR-WFTUMUMQSA-N

AC$INSTRUMENT: JMS-T100LP, JEOL Ltd.
AC$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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_GUIDE_PEAK_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: LENS_VOLTAGE -10 V
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: NEBULIZING_GAS N2
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 391.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0009000000-d410c61e3cca5a01dc59
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  62.11 11300 16
  80.05 3107 4
  81.12 2041 3
  97.03 2876 4
  113.04 2226 3
  325.25 3477 5
  327.27 47481 68
  328.27 12924 19
  329.27 4830 7
  343.26 89461 129
  344.27 24098 35
  345.28 74594 107
  346.28 19556 28
  347.29 17892 26
  348.30 4807 7
  353.25 3133 5
  355.26 5418 8
  371.26 4001 6
  373.27 12075 17
  374.28 3261 5
  375.29 12385 18
  376.30 3431 5
  377.30 27346 39
  378.31 8201 12
  379.32 9097 13
  389.27 6663 10
  391.29 694687 999
  391.81 3170 5
  392.29 225884 325
  393.29 46259 67
  394.30 3782 5
  411.26 3506 5
  413.27 3259 5
  427.26 4010 6
  485.29 3010 4
  783.58 18168 26
  784.58 9721 14
  785.59 3037 4
  805.56 29527 42
  806.56 15716 23
  807.57 5033 7
//