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MassBank Record: NU000221

3beta,7alpha,12beta-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: NU000221
RECORD_TITLE: 3beta,7alpha,12beta-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$NAME: 3beta,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0087
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-WZNOYYHXSA-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$SPLASH: splash10-03di-9600000000-9fe8ba9a5a458f3092af
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  57.94 98184 246
  58.95 2716 7
  59.95 91814 230
  60.96 160755 402
  68.06 65464 164
  74.16 151668 380
  75.17 4315 11
  84.26 11197 28
  88.29 1410 4
  88.34 45940 115
  92.39 3693 9
  94.36 26549 66
  96.36 68746 172
  98.38 5580 14
  108.50 16925 42
  110.52 7794 20
  112.53 399172 999
  112.73 1367 3
  113.54 8022 20
  114.55 3098 8
  114.63 1934 5
  118.53 3722 9
  120.63 2754 7
  123.53 4121 10
  125.54 3055 8
  130.63 11188 28
  132.55 7117 18
  132.64 7200 18
  134.56 8331 21
  136.57 3266 8
  140.75 4441 11
  142.85 2352 6
  150.76 3819 10
  154.80 4820 12
  156.93 4073 10
  172.82 6072 15
  174.83 4294 11
  178.86 7846 20
  188.88 3429 9
  208.92 3542 9
  210.93 5368 13
  212.03 13829 35
  214.89 4358 11
  221.77 2752 7
  223.77 4635 12
  225.77 2317 6
  226.96 3540 9
  227.18 4864 12
  241.21 3276 8
  248.96 6834 17
  253.22 3428 9
  255.24 11051 28
  283.28 5290 13
  405.27 5167 13
  407.29 20825 52
  408.29 5989 15
  503.27 3310 8
//

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