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MassBank Record: NU000334

3alpha,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -120 V

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

ACCESSION: NU000334
RECORD_TITLE: 3alpha,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -120 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$NAME: 3alpha,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0093
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-OFYMMLAUSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$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$SPLASH: splash10-0a4i-0001900000-c0a3677570d1ac139af8
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  61.68 17797 28
  68.76 24042 38
  79.72 12579 20
  96.78 39979 64
  98.78 2511 4
  112.85 3963 6
  139.02 2297 4
  182.98 3402 5
  205.14 3181 5
  233.16 3240 5
  265.15 4820 8
  293.18 3425 5
  309.18 7736 12
  311.17 2761 4
  317.25 2579 4
  325.19 3497 6
  337.21 3105 5
  341.25 6140 10
  343.27 10766 17
  344.27 2916 5
  353.20 7814 12
  359.26 31327 50
  360.27 8621 14
  361.28 26635 42
  362.28 7636 12
  363.29 3446 5
  381.24 2698 4
  389.27 6596 10
  391.29 4318 7
  393.30 14420 23
  394.31 3863 6
  395.32 3564 6
  397.23 5149 8
  405.27 3940 6
  407.28 628463 999
  407.80 2006 3
  408.28 186359 296
  409.29 30374 48
  410.29 2814 4
  439.30 10306 16
  440.31 2949 5
  441.26 3334 5
  443.25 6492 10
  485.28 4126 7
  815.57 47407 75
  816.58 25543 41
  817.59 8138 13
  837.56 9994 16
  838.56 5510 9
//

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