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MassBank Record: NU000347

3beta,7beta,12alpha-Trihydroxy-5alpha-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: NU000347
RECORD_TITLE: 3beta,7beta,12alpha-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V
DATE: 2016.01.19 (Created 2013.02.27)
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$NAME: 3beta,7beta,12alpha-Trihydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(O)=O)[H])O
CH$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$LINK: LIPIDBANK BBA0098
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-UEXPSFCYSA-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$SPLASH: splash10-014i-9210300000-c6629687320200359fa3
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  50.67 3969 8
  58.69 9783 20
  60.68 3023 6
  61.68 40444 81
  68.72 497838 999
  68.88 2201 4
  69.72 8141 16
  72.74 4222 8
  84.81 6197 12
  92.84 6337 13
  112.85 90255 181
  120.92 2646 5
  130.89 2460 5
  138.95 3835 8
  150.99 7382 15
  154.91 13634 27
  157.06 4403 9
  166.94 2412 5
  186.97 2844 6
  205.14 2977 6
  212.06 27103 54
  213.06 3664 7
  221.14 2809 6
  227.19 2566 5
  230.98 3016 6
  233.15 2757 6
  248.96 5455 11
  250.14 5720 11
  255.23 16595 33
  256.24 2919 6
  280.98 3177 6
  283.27 12487 25
  284.27 2535 5
  330.98 3206 6
  380.98 3059 6
  391.28 19022 38
  392.29 5894 12
  407.28 144698 290
  408.28 41083 82
  409.28 6808 14
  429.26 5785 12
  461.29 4256 9
  485.28 5038 10
  815.58 9739 20
  816.58 5539 11
//

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