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MassBank Record: NU000142

3beta,7alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V

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

ACCESSION: NU000142
RECORD_TITLE: 3beta,7alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V
DATE: 2016.01.19 (Created 2013.01.28)
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$NAME: 3beta,7alpha-Dihydroxy-5beta-cholan-24-oic acid
CH$NAME: Isochenodeoxycholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1
CH$LINK: CAS 566-24-5
CH$LINK: KEGG C17660
CH$LINK: LIPIDBANK BBA0034
CH$LINK: INCHIKEY RUDATBOHQWOJDD-JGFDLHJZSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 391.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9001000000-8e6d56c10754b6c228f4
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  58.95 674078 999
  59.01 43028 64
  59.17 4212 6
  59.42 5932 9
  59.45 1745 3
  59.48 2259 3
  59.50 2519 4
  59.95 20481 30
  60.95 7793 12
  61.92 3490 5
  68.94 186680 277
  69.94 2497 4
  72.95 3645 5
  88.97 2580 4
  96.91 5148 8
  100.96 4205 6
  112.95 41498 62
  140.99 4152 6
  154.95 23804 35
  166.98 5026 7
  186.99 3071 5
  212.06 21674 32
  213.07 3077 5
  217.00 4584 7
  227.20 2735 4
  248.96 20125 30
  253.21 2724 4
  255.23 10108 15
  283.26 5054 7
  298.94 24963 37
  384.94 4735 7
  391.28 107709 160
  392.29 30637 45
  393.29 4865 7
  409.30 6723 10
  423.31 25691 38
  424.32 7791 12
  451.31 9106 13
  452.31 2539 4
  473.29 10498 16
  474.29 3289 5
  520.91 4191 6
  783.58 12151 18
  784.59 6660 10
  805.57 4262 6
//

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