ACCESSION: MSBNK-Nihon_Univ-NU000287
RECORD_TITLE: 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$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$SPLASH: splash10-0006-1009000300-30f8c24641d5594293db
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  59.14 48038 71
  62.11 32553 48
  69.10 86183 128
  85.07 15922 24
  87.08 2133 3
  89.10 4303 6
  113.04 16724 25
  157.14 3246 5
  212.08 4782 7
  227.20 3053 5
  233.16 2783 4
  242.18 2975 4
  250.15 2544 4
  255.23 11664 17
  283.26 7141 11
  298.94 7000 10
  391.29 674299 999
  391.79 1837 3
  391.83 1114 2
  392.29 212944 315
  393.29 40905 61
  394.30 3463 5
  427.26 4738 7
  473.29 3182 5
  783.57 187368 278
  784.58 99219 147
  785.58 29373 44
  786.59 7609 11
  805.56 9719 14
  806.56 5366 8
//