ACCESSION: MSBNK-Nihon_Univ-NU000155
RECORD_TITLE: 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -150 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$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$SPLASH: splash10-0006-0019000000-75391fda5117ab26155c
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  69.01 3209 87
  79.93 2395 65
  96.94 2049 55
  112.97 7103 192
  226.98 7391 200
  248.96 3743 101
  327.27 6802 184
  343.26 11539 312
  344.27 2755 74
  345.28 16941 458
  346.28 4674 126
  347.29 5164 140
  355.26 3512 95
  391.28 36980 999
  392.29 10718 290
  805.56 4818 130
//