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MassBank Record: NU000187

7beta,12beta-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: NU000187
RECORD_TITLE: 7beta,12beta-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) Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.

CH$NAME: 7beta,12beta-Dihydroxy-5beta-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)O[H])CCC1(C(C3([H])CC4O)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$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$LINK: LIPIDBANK BBA0052
CH$LINK: INCHIKEY ZHCAAZIHTDCFJX-RTHCORENSA-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$FOCUSED_ION: PRECURSOR_M/Z 391.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9012000000-122fcd23de32069cf0e2
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  58.95 642303 999
  59.01 39065 61
  59.17 3757 6
  59.41 5245 8
  59.48 4343 7
  59.95 18568 29
  60.95 7511 12
  61.93 2479 4
  68.94 177819 277
  72.95 3591 6
  96.91 4744 7
  100.96 3328 5
  112.95 39139 61
  140.99 3086 5
  154.95 24653 38
  166.98 5737 9
  186.99 3145 5
  212.06 22222 35
  213.07 2867 4
  217.00 3737 6
  232.98 3289 5
  248.96 21864 34
  255.23 13506 21
  256.23 2682 4
  283.26 16103 25
  284.27 3429 5
  298.94 85420 133
  299.94 5473 9
  300.94 4979 8
  384.94 4823 8
  391.29 189232 294
  392.29 53784 84
  393.29 9360 15
  434.92 3488 5
  473.29 14670 23
  474.29 4262 7
  520.91 5003 8
  783.58 19616 31
  784.59 10765 17
  785.60 3806 6
  805.57 5026 8
//

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