ACCESSION: MSBNK-Nihon_Univ-NU000286
RECORD_TITLE: 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$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$SPLASH: splash10-0006-6209000200-0fa12aa52c583459e1c0
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  59.14 236769 530
  60.14 5292 12
  62.11 29323 66
  69.10 37417 84
  75.11 67494 151
  85.07 17830 40
  89.10 12891 29
  113.04 137386 307
  114.04 2796 6
  121.07 3750 8
  157.14 3988 9
  163.00 2553 6
  178.99 6781 15
  212.08 6747 15
  227.20 2354 5
  255.23 8103 18
  283.26 4503 10
  298.94 4432 10
  391.28 446511 999
  392.29 126460 283
  393.29 23407 52
  427.26 8284 19
  429.26 3225 7
  437.29 3047 7
  438.29 5209 12
  451.31 6866 15
  473.29 3874 9
  481.32 3176 7
  505.28 14122 32
  506.29 4516 10
  647.53 3859 9
  783.57 112222 251
  784.58 58504 131
  785.58 17910 40
  786.58 4520 10
  805.56 5543 12
//