ACCESSION: MSBNK-Nihon_Univ-NU000301
RECORD_TITLE: 7alpha,12alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$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$SPLASH: splash10-0006-2309000300-3b1868fd25c50b1ae097
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  58.71 27029 70
  61.70 43069 111
  68.73 73937 191
  74.77 59734 155
  88.84 2341 6
  112.87 308836 800
  113.88 6678 17
  212.11 3741 10
  227.02 6913 18
  227.25 4750 12
  241.27 2713 7
  249.02 14206 37
  253.28 2779 7
  255.29 11712 30
  265.21 5020 13
  283.34 4959 13
  293.26 2662 7
  311.25 6510 17
  325.27 8017 21
  339.29 6636 17
  371.35 5633 15
  375.38 5585 14
  391.38 385891 999
  392.38 112341 291
  393.39 210591 545
  423.42 3666 9
  427.37 22576 58
  428.37 6690 17
  429.37 8756 23
  451.42 4232 11
  454.39 5185 13
  505.40 42585 110
  506.41 13217 34
  647.69 5736 15
  753.79 7460 19
  754.80 4155 11
  763.75 4203 11
  767.78 4531 12
  783.77 173804 450
  784.78 92730 240
  785.78 27848 72
  786.79 7502 19
  805.76 4109 11
  819.76 6046 16
  820.77 3221 8
//