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MassBank Record: NU000207

3alpha,7beta,12beta-Trihydroxy-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: NU000207
RECORD_TITLE: 3alpha,7beta,12beta-Trihydroxy-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$NAME: 3alpha,7beta,12beta-Trihydroxy-5beta-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(=O)O[H])[H])O
CH$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$LINK: LIPIDBANK BBA0089
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-BJOVICNYSA-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$FOCUSED_ION: PRECURSOR_M/Z 407.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0900-9200000000-53c0a211d6849793fe21
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  57.94 33889 144
  59.95 33306 141
  60.96 235186 999
  68.06 182906 777
  69.08 2414 10
  76.14 21043 89
  78.16 6811 29
  84.26 11679 50
  88.29 1666 7
  88.34 13833 59
  90.32 3159 13
  92.28 5691 24
  92.39 4865 21
  94.36 23082 98
  96.36 99257 422
  98.38 7141 30
  108.51 32953 140
  109.52 2303 10
  110.52 14342 61
  112.53 22342 95
  118.53 4889 21
  122.63 5338 23
  123.53 6611 28
  125.54 5391 23
  132.55 20635 88
  134.56 21130 90
  136.57 7799 33
  140.75 4815 20
  150.76 5363 23
  154.74 10162 43
  156.75 2966 13
  156.93 3769 16
  168.82 3825 16
  172.82 5808 25
  174.82 3123 13
  186.88 4067 17
  212.03 17456 74
  221.77 3253 14
  223.77 4980 21
  225.77 2722 12
  227.18 4737 20
  236.91 2875 12
  241.21 3034 13
  253.22 3198 14
  255.24 10955 47
  283.28 6356 27
  407.29 28469 121
  408.29 8125 35
//

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