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MassBank Record: NU000346

3beta,7beta,12alpha-Trihydroxy-5alpha-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: NU000346
RECORD_TITLE: 3beta,7beta,12alpha-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$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$SPLASH: splash10-03di-6910200000-e14fd3de35aa2f3ccbba
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  58.69 23073 38
  61.68 31953 52
  68.72 178153 292
  74.75 221868 363
  75.76 6110 10
  84.81 6049 10
  88.82 2738 4
  92.84 5030 8
  112.85 610411 999
  113.05 3209 5
  113.12 3307 5
  113.49 3355 5
  113.54 1379 2
  113.85 14962 24
  114.86 3093 5
  128.91 3671 6
  134.99 4282 7
  138.95 4279 7
  144.91 3326 5
  150.99 7664 13
  157.06 4564 7
  166.94 4715 8
  194.96 3494 6
  212.06 23436 38
  213.06 3158 5
  226.97 29417 48
  227.19 2202 4
  244.98 3658 6
  248.96 26475 43
  250.14 4575 7
  255.23 11857 19
  283.27 9050 15
  294.99 2334 4
  385.17 3259 5
  391.28 12495 20
  392.29 3676 6
  407.28 93616 153
  408.28 26326 43
  409.28 4560 7
  417.19 3443 6
  421.17 6155 10
  443.25 3105 5
  456.22 4283 7
  485.28 3107 5
  499.16 11669 19
  500.16 3375 6
  505.28 7214 12
  521.27 9857 16
  522.28 2848 5
  527.20 4986 8
  815.58 6268 10
  816.57 3493 6
//

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