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MassBank Record: NU000538

3b,6b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 V; Negative; In-suorce decay

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

ACCESSION: NU000538
RECORD_TITLE: 3b,6b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 V; Negative; In-suorce decay
DATE: 2016.01.15
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
COMMENT: In-suorce decay

CH$NAME: 3b,6b,12a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20-,21+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446956
CH$LINK: INCHIKEY GCAHOAMXTYBLNZ-AKWKSDJWSA-N
CH$LINK: LIPIDBANK BBA0083
CH$LINK: PUBCHEM CID:5283868

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 -90 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4i-8210900000-7428e66d1410a6047bfc
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  59.50428 1.4 14
  61.46131 8.3 83
  62.45487 15.4 154
  64.41764 0.7 7
  65.41454 0.6 6
  69.40982 59.8 597
  70.40781 0.8 8
  73.39478 1.8 18
  79.30763 40.5 405
  80.30359 0.8 8
  81.25434 7.7 77
  85.34186 0.8 8
  89.31759 0.7 7
  93.30465 0.8 8
  97.21667 1.7 17
  99.24981 0.5 5
  113.17194 12.7 127
  125.14895 1.6 16
  127.04679 10.4 104
  153.11425 1.6 16
  155.05142 5.1 51
  167.05418 2.3 23
  171.00635 0.4 4
  187.04173 1.7 17
  212.09566 0.8 8
  227.21109 1.0 10
  248.96512 15.0 150
  249.97417 0.8 8
  255.23904 3.3 33
  265.15588 0.8 8
  281.25198 0.9 9
  283.27186 1.3 13
  309.1934 0.9 9
  311.1798 0.6 6
  325.20154 0.6 6
  353.22603 0.5 5
  384.95126 1.4 14
  395.32899 1.2 12
  405.28056 2.0 20
  407.28849 100.0 999
  408.29309 28.4 284
  409.29953 4.5 45
  410.30718 0.5 5
  429.27758 7.9 79
  430.27945 1.8 18
  431.2916 0.4 4
  461.30193 3.2 32
  462.31374 1.0 10
  465.25809 1.5 15
  467.26516 0.6 6
  483.29589 1.3 13
  489.29718 1.7 17
  490.30785 0.6 6
  511.28934 0.9 9
  519.31455 0.6 6
  520.93181 0.7 7
  537.29916 0.6 6
  543.2766 2.1 21
  544.28349 0.7 7
  565.27915 1.1 11
  583.32932 1.1 11
  605.30552 0.6 6
  619.28427 0.6 6
  837.56173 3.1 31
  838.56112 1.7 17
  839.56638 0.6 6
  859.53277 0.9 9
  860.53177 0.4 4
  881.50132 0.6 6
//

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