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MassBank Record: NU000211

3beta,7alpha,12alpha-Trihydroxy-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: NU000211
RECORD_TITLE: 3beta,7alpha,12alpha-Trihydroxy-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) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.

CH$NAME: 3beta,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0086
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-UXWVVXDJSA-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$FOCUSED_ION: PRECURSOR_M/Z 407.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-9710000000-bd51436853f77a31e301
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  51.02 22913 51
  57.98 3031 7
  59.01 242354 536
  60.02 5168 11
  60.99 19827 44
  61.99 91266 202
  69.00 89292 198
  73.03 4923 11
  75.01 57761 128
  84.99 36335 80
  89.02 30326 67
  93.03 5615 12
  94.98 3950 9
  96.96 29150 65
  98.97 4333 10
  101.00 3662 8
  102.97 8899 20
  110.99 10750 24
  112.99 451280 999
  113.19 1697 4
  113.99 9222 20
  114.99 3834 8
  115.08 1992 4
  117.02 3915 9
  118.99 3863 9
  121.03 3039 7
  123.90 2522 6
  125.90 1995 4
  143.11 3069 7
  144.99 5551 12
  157.12 6033 13
  162.98 6174 14
  178.98 20521 45
  180.98 3583 8
  194.99 7209 16
  212.08 26851 59
  213.08 4068 9
  226.98 12540 28
  228.98 2590 6
  230.99 3111 7
  242.18 2973 7
  244.99 6606 15
  248.96 3807 8
  255.23 4748 11
  265.15 3106 7
  280.98 3535 8
  292.97 4408 10
  294.98 5309 12
  308.97 4951 11
  344.98 4284 9
  362.95 4130 9
  372.30 3452 8
  394.98 3549 8
  407.28 8389 19
//

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