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MassBank Record: NU000320

7beta,12beta-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: NU000320
RECORD_TITLE: 7beta,12beta-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$NAME: 7beta,12beta-Dihydroxy-5alpha-cholan-24-oic acid
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$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$SPLASH: splash10-0007-0109000000-4fb95a434e1edc1ad9e6
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  56.71 2445 13
  58.69 2050 11
  61.68 3893 21
  68.76 4139 22
  70.78 15958 86
  79.72 7909 43
  80.80 3211 17
  82.82 4464 24
  96.78 9220 50
  112.85 2881 16
  139.02 41117 221
  140.03 4065 22
  171.09 4334 23
  179.11 3927 21
  182.98 9355 50
  205.14 25942 140
  206.14 4195 23
  219.16 3649 20
  231.17 3769 20
  233.18 3255 18
  247.17 3428 18
  248.96 2887 16
  263.24 5920 32
  301.26 7123 38
  303.27 6789 37
  311.24 6500 35
  315.26 2914 16
  317.28 6632 36
  325.26 8463 46
  327.27 37330 201
  328.27 10722 58
  329.28 6774 36
  343.26 23189 125
  344.27 5886 32
  345.28 105194 566
  346.28 28423 153
  347.29 7380 40
  353.25 3782 20
  355.27 4524 24
  371.26 3578 19
  373.28 4845 26
  377.31 6714 36
  379.32 2675 14
  389.27 5900 32
  391.28 185635 999
  392.29 52870 285
  393.29 10001 54
  411.25 2858 15
  427.26 4327 23
  485.28 8198 44
  783.58 18434 99
  784.58 10246 55
  785.59 3299 18
  805.56 18469 99
  806.57 10092 54
  807.57 3512 19
//

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