ACCESSION: MSBNK-Nihon_Univ-NU000302
RECORD_TITLE: 7alpha,12alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$NAME: 7alpha,12alpha-Dihydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0053
CH$LINK: INCHIKEY ZHCAAZIHTDCFJX-VKOHPBAUSA-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$SPLASH: splash10-000x-3009000500-ed72b6d69818429f23b5
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  58.71 7869 14
  61.70 58909 101
  68.73 223676 385
  69.74 2879 5
  112.87 61705 106
  154.95 6118 11
  212.11 3129 5
  227.25 6568 11
  241.27 3831 7
  253.28 3740 6
  255.29 15939 27
  256.30 2783 5
  265.21 7554 13
  281.32 3340 6
  283.34 6852 12
  293.25 3682 6
  297.23 2646 5
  309.25 2815 5
  311.25 9941 17
  325.27 12583 22
  326.27 2799 5
  339.29 10229 18
  371.35 8677 15
  375.38 9117 16
  376.39 2613 4
  391.38 580830 999
  392.38 167561 288
  393.39 32109 55
  394.40 2964 5
  423.42 4034 7
  427.37 23983 41
  428.37 7044 12
  429.37 9129 16
  505.41 3389 6
  753.80 3438 6
  763.75 5798 10
  764.76 3253 6
  767.78 5757 10
  768.78 2976 5
  783.78 303193 521
  784.78 161145 277
  785.78 48057 83
  786.79 12334 21
  805.77 7383 13
  806.77 4138 7
//