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MassBank Record: NU000405

3a,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 V

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

ACCESSION: NU000405
RECORD_TITLE: 3a,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 V
DATE: 2016.01.19 (Created 2014.12.15)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
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.
COMMENT: [Mass_spectrometry] Sampling interval 1 Hz

CH$NAME: 3a,4b-Dihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H]([C@@H]4O)O)C)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20-,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446906
CH$LINK: INCHIKEY LKUNZSUKADSCME-MZWKDJGJSA-N
CH$LINK: LIPIDBANK BBA0022
CH$LINK: PUBCHEM CID:5283818

AC$INSTRUMENT: JMS-T100LP, JEOL
AC$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: ION_GUIDE_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1000
AC$MASS_SPECTROMETRY: NEBULIZER N2
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMP 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0059-9000000000-40cc6395403cb40d89af
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  61.95509 0.6285 6
  78.89081 100 999
  79.11281 0.3451 3
  79.46523 0.464 5
  79.93112 1.1829 12
  80.88923 99.3961 993
  81.14303 0.4191 4
  81.48802 0.4498 4
  96.94124 0.4907 5
  119.03847 1.0589 11
  126.89367 1.7822 18
  180.82297 0.8262 8
  183.00928 4.821 48
  184.02042 0.2572 3
  184.81756 0.5623 6
  197.0369 0.1989 2
  325.19327 0.1473 1
  391.28427 6.4726 65
  392.17676 0.0617 1
  392.28548 2.3551 24
  393.31045 0.3679 4
  423.31513 0.5869 6
  424.32418 0.199 2
  471.22544 1.6242 16
  472.22912 0.5944 6
  473.21457 1.4149 14
  474.21973 0.4322 4
  493.23513 0.1568 2
  495.20609 0.2135 2
  863.5311 0.4912 5
  864.53869 0.1776 2
  864.67266 0.191 2
  865.51322 0.5911 6
//

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