ACCESSION: MSBNK-Nihon_Univ-NU000288
RECORD_TITLE: 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$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$SPLASH: splash10-0006-0009000000-5a61febee983f62a64a3
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  62.11 27374 33
  69.10 10007 12
  85.07 2106 3
  233.16 2858 3
  250.15 2573 3
  255.23 7505 9
  283.26 6177 7
  298.94 4256 5
  327.27 2544 3
  343.26 5218 6
  345.28 7382 9
  347.30 3112 4
  373.28 3277 4
  377.31 5886 7
  379.32 3816 5
  389.27 4404 5
  391.30 837107 999
  391.77 5078 6
  392.29 343582 410
  393.29 67219 80
  394.30 5854 7
  413.27 3331 4
  423.32 3766 4
  427.26 3047 4
  485.29 3342 4
  783.58 43142 51
  784.58 23295 28
  785.59 7124 9
  805.56 21250 25
  806.56 11404 14
  807.57 3802 5
//