ACCESSION: MSBNK-Nihon_Univ-NU000162
RECORD_TITLE: 3beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$NAME: 3beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid
CH$NAME: 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[H])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 BBA0042
CH$LINK: INCHIKEY KXGVEGMKQFWNSR-OFYXWCICSA-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$SPLASH: splash10-0a4j-9061000000-171b091f4db4fa450a6e
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.95 678605 999
  59.01 44389 65
  59.17 4363 6
  59.42 6066 9
  59.45 1771 3
  59.48 2295 3
  59.50 2642 4
  59.95 20543 30
  60.95 4930 7
  61.93 2846 4
  68.94 32141 47
  85.95 2421 4
  86.95 10626 16
  96.91 4619 7
  112.95 5785 9
  140.99 4432 7
  212.06 22090 33
  213.07 3393 5
  216.99 4886 7
  255.23 8652 13
  280.95 7867 12
  283.26 5346 8
  298.94 518185 763
  299.95 35712 53
  300.94 30177 44
  391.28 68148 100
  392.29 19994 29
  393.29 3128 5
  473.29 6786 10
  751.03 9533 14
//