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MassBank Record: NU000319

7beta,12beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -120 V

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

ACCESSION: NU000319
RECORD_TITLE: 7beta,12beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -120 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$NAME: 7beta,12beta-Dihydroxy-5alpha-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0056
CH$LINK: INCHIKEY ZHCAAZIHTDCFJX-JLXCKZAHSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$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$SPLASH: splash10-0006-0009000000-da44dc675bab75591058
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  61.68 18097 29
  68.72 1742 3
  70.78 3293 5
  79.72 5178 8
  82.82 2182 3
  96.78 11588 19
  139.02 17190 28
  182.98 5386 9
  205.14 8071 13
  233.15 2420 4
  301.26 2477 4
  303.27 3176 5
  311.24 6381 10
  317.28 3940 6
  325.22 7160 11
  327.27 28311 45
  328.27 7625 12
  329.29 4438 7
  339.21 3904 6
  343.27 17387 28
  344.27 4550 7
  345.28 120605 193
  346.28 31874 51
  347.29 10374 17
  353.25 4376 7
  355.27 5122 8
  371.26 4223 7
  373.28 8858 14
  375.29 2479 4
  377.31 9897 16
  378.31 3041 5
  379.32 6103 10
  389.27 13385 21
  390.27 4149 7
  391.29 623019 999
  392.29 185244 297
  393.29 34871 56
  394.30 3018 5
  427.26 2939 5
  485.28 8518 14
  486.29 2936 5
  783.59 17427 28
  784.58 9618 15
  785.60 2968 5
  805.57 16684 27
  806.57 9029 14
//

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