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MassBank Record: NU000213

3beta,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V

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

ACCESSION: NU000213
RECORD_TITLE: 3beta,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -90 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$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$SPLASH: splash10-08fr-9300300000-8528efb8e5be40735ef8
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  57.98 5814 32
  59.02 2462 13
  59.97 3926 21
  60.98 5608 31
  61.99 182931 999
  63.96 3019 16
  64.97 2361 13
  69.00 18110 99
  76.97 27593 151
  78.97 12209 67
  79.96 20857 114
  84.99 3819 21
  92.93 3722 20
  93.03 5297 29
  94.92 2251 12
  95.95 7891 43
  96.96 86489 472
  98.96 5669 31
  102.97 3016 16
  108.99 29217 160
  110.99 15678 86
  112.99 3323 18
  118.94 4688 26
  123.01 3917 21
  123.90 11292 62
  125.90 8423 46
  132.87 18696 102
  134.86 18866 103
  136.86 7488 41
  141.02 6507 36
  150.97 4351 24
  154.95 2921 16
  168.97 8106 44
  170.96 2598 14
  200.99 2557 14
  212.08 6344 35
  255.23 6205 34
  260.88 3845 21
  283.27 4487 25
  405.26 2858 16
  407.28 96722 528
  408.28 27266 149
  409.28 4951 27
  465.24 3108 17
//

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