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MassBank Record: NU000171

7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V

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

ACCESSION: NU000171
RECORD_TITLE: 7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$NAME: 7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$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$LINK: CAS 566-17-6
CH$LINK: KEGG C17661
CH$LINK: LIPIDBANK BBA0049
CH$LINK: INCHIKEY ZHCAAZIHTDCFJX-QLEQUTGBSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$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$SPLASH: splash10-0a4i-9000000000-fd28bc88a3cdadf15367
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  59.00 1208500 999
  59.26 669 1
  59.28 472 1
  59.46 43988 36
  59.88 23575 19
  59.99 63381 52
  60.99 12227 10
  68.97 11477 9
  86.98 2983 2
  89.00 8584 7
  91.02 2735 2
  96.94 2506 2
  112.97 51560 43
  119.02 25436 21
  141.01 17656 15
  156.98 2908 2
  212.07 21018 17
  213.08 2938 2
  226.98 2915 2
  255.23 4846 4
  298.94 31760 26
  391.28 71563 59
  392.29 20415 17
  393.30 3168 3
  427.27 3277 3
  445.19 3698 3
  451.30 52793 44
  452.31 15639 13
  453.32 2950 2
  473.29 6132 5
  487.31 6035 5
  505.28 8059 7
  541.28 4945 4
  783.58 18500 15
  784.58 10431 9
  785.58 3548 3
//

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