ACCESSION: MSBNK-Nihon_Univ-NU000151
RECORD_TITLE: 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$NAME: 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid
CH$NAME: Deoxycholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: [C@@](C1(C)4)([H])([C@H](C)CCC(O)=O)CC[C@]1([C@]([C@]3([H])C[C@@H]4O)([H])CC[C@]([C@]3(C)2)([H])C[C@H](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: CAS 83-44-3
CH$LINK: KEGG C04483
CH$LINK: LIPIDBANK BBA0040
CH$LINK: INCHIKEY KXGVEGMKQFWNSR-LLQZFEROSA-N
CH$LINK: COMPTOX DTXSID0042662

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$SPLASH: splash10-0a4i-9000000000-46a571643408a7188df5
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  59.00 1181862 999
  59.26 641 1
  59.28 515 1
  59.46 40456 34
  59.88 20539 17
  59.99 61381 52
  60.99 11844 10
  61.96 3468 3
  68.97 17582 15
  89.00 13279 11
  91.02 2546 2
  96.94 2508 2
  112.97 90416 76
  119.02 26349 22
  141.01 20533 17
  156.98 4423 4
  194.98 3542 3
  212.07 19578 17
  213.07 2752 2
  217.00 2319 2
  226.98 12589 11
  227.20 3909 3
  241.22 3149 3
  248.96 5204 4
  253.22 4600 4
  255.23 12500 11
  281.25 3550 3
  283.26 4815 4
  315.26 2893 2
  391.28 57690 49
  392.29 16935 14
  393.30 2851 2
  427.26 3032 3
  445.19 6872 6
  451.30 52029 44
  452.31 15789 13
  453.31 2740 2
  473.28 6943 6
  505.28 5151 4
  783.58 11144 9
  784.58 6358 5
//