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MassBank Record: NU000216

3beta,7beta,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: NU000216
RECORD_TITLE: 3beta,7beta,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$NAME: 3beta,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0090
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-NSYKHXCCSA-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$SPLASH: splash10-08fr-9400000000-ae8f690d13ed4cc2da07
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  57.94 127078 478
  58.95 3706 14
  59.95 64881 244
  60.96 159523 600
  68.06 45414 171
  74.16 153432 577
  75.17 4039 15
  84.26 14074 53
  88.34 40291 152
  92.39 4687 18
  94.36 22992 86
  96.36 64849 244
  98.38 5492 21
  102.43 3061 12
  108.50 14815 56
  110.52 9747 37
  112.53 265671 999
  113.54 5716 21
  114.55 2421 9
  118.53 3460 13
  120.63 2776 10
  123.53 2585 10
  130.63 10170 38
  132.55 5602 21
  132.64 6474 24
  134.56 5899 22
  136.57 2402 9
  140.75 4131 16
  142.85 2253 8
  150.76 3263 12
  154.80 4643 17
  156.93 3941 15
  172.82 5986 23
  174.83 4263 16
  178.86 9580 36
  188.88 3335 13
  194.91 3010 11
  210.93 2972 11
  212.03 16336 61
  214.89 3403 13
  223.77 2451 9
  226.96 3663 14
  227.18 3606 14
  248.96 3376 13
  255.24 6616 25
  372.31 2851 11
  407.28 54365 204
  408.29 15627 59
  443.26 6595 25
  503.27 10807 41
  504.27 3201 12
//

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