ACCESSION: MSBNK-Nihon_Univ-NU000285
RECORD_TITLE: 3alpha,12alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -150 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$NAME: 3alpha,12alpha-Dihydroxy-5alpha-cholan-24-oic acid
CH$NAME: Allodeoxycholic acid
CH$NAME: Beta-Lagodeoxycholic acid
CH$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$LINK: KEGG C17687
CH$LINK: LIPIDBANK BBA0044
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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$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$SPLASH: splash10-000y-9014000000-349e1e02a7ffbd10a076
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  62.11 2871 91
  63.08 4623 147
  79.05 9076 288
  80.05 31516 999
  87.08 7870 249
  93.00 10246 325
  94.99 6549 208
  99.02 12080 383
  113.04 4416 140
  117.02 2137 68
  298.94 11206 355
  327.27 3706 117
  343.26 5509 175
  345.28 6566 208
  347.29 2509 80
  389.27 4587 145
  391.28 13370 424
  392.29 3977 126
  411.25 3696 117
  449.24 5146 163
//