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MassBank Record: NU000199

3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -120 V

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

ACCESSION: NU000199
RECORD_TITLE: 3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -120 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$NAME: 3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid
CH$NAME: Ursocholic acid
CH$NAME: 7-Epicholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1
CH$LINK: CAS 2955-27-3
CH$LINK: KEGG C17644
CH$LINK: LIPIDBANK BBA0088
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-UTLSPDKDSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 407.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-08i0-9200100000-3a59db57b82089118df1
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  57.98 6478 74
  59.97 16750 190
  60.97 2645 30
  61.99 88040 999
  63.96 4527 51
  75.96 3301 37
  76.97 16741 190
  78.97 11882 135
  79.96 42677 484
  92.93 5332 61
  94.92 4091 46
  95.95 7811 89
  96.96 29427 334
  109.00 17397 197
  110.99 14303 162
  112.99 3141 36
  118.94 2647 30
  132.87 3702 42
  134.86 3899 44
  141.02 3461 39
  146.98 2416 27
  150.97 2523 29
  168.96 8985 102
  170.96 3733 42
  200.99 2738 31
  407.28 29776 338
  408.29 8404 95
//

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