ACCESSION: MSBNK-Nihon_Univ-NU000154
RECORD_TITLE: 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -120 V
DATE: 2016.01.19 (Created 2013.01.28)
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$NAME: 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid
CH$NAME: Deoxycholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: [C@@](C1(C)4)([H])([C@H](C)CCC(O)=O)CC[C@]1([C@]([C@]3([H])C[C@@H]4O)([H])CC[C@]([C@]3(C)2)([H])C[C@H](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: CAS 83-44-3
CH$LINK: KEGG C04483
CH$LINK: LIPIDBANK BBA0040
CH$LINK: INCHIKEY KXGVEGMKQFWNSR-LLQZFEROSA-N
CH$LINK: COMPTOX DTXSID0042662

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$SPLASH: splash10-0006-0009000000-e13606993f865de39c46
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  61.96 2328 14
  63.94 3788 23
  79.93 3380 21
  96.94 3422 21
  112.97 5117 32
  226.98 5497 34
  327.27 5477 34
  343.26 4598 29
  345.28 20029 124
  346.28 5245 33
  347.29 7329 45
  355.26 3413 21
  377.30 3166 20
  379.32 5777 36
  391.28 161125 999
  392.29 45225 280
  393.29 7410 46
  805.56 4750 29
//