ACCESSION: MSBNK-Nihon_Univ-NU000303
RECORD_TITLE: 7alpha,12alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$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$SPLASH: splash10-0006-0009000100-bcd576c8d0093b988081
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  61.70 51702 64
  68.73 39235 49
  96.80 4581 6
  112.87 4001 5
  227.25 2777 3
  253.28 2169 3
  255.30 10957 14
  265.21 6117 8
  281.32 2765 3
  283.34 6036 8
  293.26 3561 4
  297.23 3205 4
  309.25 3091 4
  311.25 12706 16
  312.25 2449 3
  325.27 16048 20
  326.27 3592 4
  339.29 12759 16
  340.29 3061 4
  345.37 3984 5
  347.38 2471 3
  371.35 12975 16
  372.36 3846 5
  373.37 3168 4
  375.38 12880 16
  376.39 3793 5
  377.40 2657 3
  379.42 7098 9
  389.37 4093 5
  391.39 803873 999
  391.91 4346 5
  392.39 315501 392
  393.39 63111 78
  394.40 5657 7
  407.39 3303 4
  423.42 6663 8
  449.35 3140 4
  783.78 89330 111
  784.78 46478 58
  785.79 14554 18
  786.79 4000 5
  805.77 16776 21
  806.77 9015 11
//