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MassBank Record: NU000217

3beta,7beta,12alpha-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: NU000217
RECORD_TITLE: 3beta,7beta,12alpha-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$NAME: 3beta,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$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$SPLASH: splash10-0900-9100200000-3e7b7e41788c3e09c2dc
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  56.88 2470 12
  57.94 53555 258
  59.95 19902 96
  60.96 207063 999
  68.06 178072 859
  76.14 14812 71
  78.16 6844 33
  84.26 20420 99
  88.34 14765 71
  92.28 2609 13
  92.39 5977 29
  94.36 13262 64
  96.36 84382 407
  98.38 7232 35
  102.43 3426 17
  108.50 22550 109
  110.52 17468 84
  112.53 25146 121
  118.53 4206 20
  122.63 5024 24
  123.53 4190 20
  125.54 3187 15
  130.66 3115 15
  132.55 7000 34
  134.56 7416 36
  136.57 2464 12
  140.75 3422 17
  150.75 4083 20
  154.75 8062 39
  156.93 4604 22
  168.82 3537 17
  172.82 3884 19
  186.89 3601 17
  212.03 22411 108
  213.04 2656 13
  227.18 5222 25
  241.21 3445 17
  242.18 2827 14
  253.22 3432 17
  255.24 10197 49
  265.16 2750 13
  283.28 2916 14
  407.29 103719 500
  408.29 28936 140
  409.29 4834 23
  443.26 4471 22
  465.24 2508 12
//

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