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MassBank Record: NU000315

7beta,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: NU000315
RECORD_TITLE: 7beta,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$NAME: 7beta,12alpha-Dihydroxy-5alpha-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0055
CH$LINK: INCHIKEY ZHCAAZIHTDCFJX-NGPAMCMXSA-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$SPLASH: splash10-0006-0009000000-3dcb1cb6e7b168afdea2
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  61.68 2736 11
  68.75 2319 9
  70.78 5561 21
  96.78 2373 9
  112.85 2435 9
  139.02 15452 59
  179.11 3651 14
  182.98 2361 9
  205.14 11546 44
  217.14 2855 11
  231.17 2235 9
  248.96 7108 27
  301.26 6573 25
  303.27 2985 11
  311.24 11340 44
  312.24 2876 11
  313.25 2388 9
  317.28 4677 18
  325.25 10769 41
  326.26 2845 11
  327.27 29480 113
  328.27 9405 36
  329.28 11275 43
  330.29 2810 11
  343.26 29942 115
  344.27 7811 30
  345.28 65105 250
  346.28 17906 69
  347.30 14816 57
  348.30 3778 15
  353.25 4022 15
  355.26 6585 25
  373.28 4731 18
  377.31 5982 23
  379.32 13506 52
  380.32 3816 15
  389.27 4206 16
  391.28 260202 999
  392.29 74389 286
  393.29 13859 53
  411.25 3574 14
  783.58 24223 93
  784.58 13303 51
  785.59 4100 16
  805.56 24456 94
  806.56 13161 51
  807.57 4332 17
//

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