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MassBank Record: NU000305

7alpha,12alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -150 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NU000305
RECORD_TITLE: 7alpha,12alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -150 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$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$SPLASH: splash10-0006-0009000000-1be34e034c8725dbedbc
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  56.72 6133 16
  61.70 4414 12
  68.77 6364 17
  70.80 3772 10
  79.74 8662 23
  82.84 2050 5
  96.80 9770 26
  118.95 5061 13
  139.06 5265 14
  163.10 2701 7
  179.15 3995 11
  183.02 23922 64
  184.03 3539 9
  201.19 2953 8
  205.19 9615 26
  217.20 22345 59
  218.20 3978 11
  219.22 26142 70
  220.22 4415 12
  233.24 4450 12
  301.33 10588 28
  302.33 2471 7
  311.32 7258 19
  317.36 6011 16
  325.33 17800 47
  326.34 4574 12
  327.35 27229 72
  328.36 8003 21
  329.37 29205 78
  330.37 7915 21
  339.29 2945 8
  343.35 48835 130
  344.35 12949 34
  345.36 69819 186
  346.37 18236 49
  347.38 14375 38
  348.39 3730 10
  353.34 3797 10
  355.35 4931 13
  371.35 6970 19
  373.37 6179 16
  375.38 3627 10
  377.40 18587 49
  378.40 5610 15
  379.41 22381 60
  380.42 6429 17
  389.37 6054 16
  391.38 375545 999
  392.38 109596 292
  393.39 19795 53
  427.37 6140 16
  783.77 19190 51
  784.77 10605 28
  785.79 3403 9
  805.76 20170 54
  806.77 10937 29
  807.77 3836 10
//

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