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MassBank Record: NU000539

3b,6b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 V; Negative; In-suorce decay

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

ACCESSION: NU000539
RECORD_TITLE: 3b,6b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 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 -120 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a6r-6223900000-61b4a1289c46dc020cef
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
  59.5042 0.9 9
  61.4619 2.5 25
  62.45507 11.1 111
  63.42318 5.1 51
  64.41441 1.6 16
  69.41046 13.3 133
  73.39424 1.1 11
  79.30766 73.2 731
  79.84734 0.2 2
  80.30257 2.2 22
  81.25406 14.0 140
  85.34205 1.0 10
  89.31674 1.2 12
  96.20992 0.6 6
  97.21371 4.1 41
  99.19989 0.8 8
  113.17268 15.0 150
  114.17794 0.5 5
  116.17522 0.5 5
  125.15002 0.7 7
  127.04705 20.1 201
  129.15442 0.6 6
  141.121 0.4 4
  143.13471 0.8 8
  153.11402 2.1 21
  155.05219 5.2 52
  167.05394 5.1 51
  171.00059 0.4 4
  173.05939 0.6 6
  183.05435 1.2 12
  187.04147 1.8 18
  195.02598 0.7 7
  197.99215 1.2 12
  199.05061 0.6 6
  205.18069 1.4 14
  207.19571 0.7 7
  211.00531 1.2 12
  225.01357 0.9 9
  247.17999 1.9 19
  248.96528 36.8 368
  249.97283 1.8 18
  250.9831 0.5 5
  255.24076 1.3 13
  283.26489 0.8 8
  287.24673 1.4 14
  293.20076 0.6 6
  297.23292 0.3 3
  302.98549 0.5 5
  309.2272 1.1 11
  311.22278 1.0 10
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  326.25793 0.6 6
  327.27056 4.2 42
  328.27569 1.1 11
  337.21679 0.6 6
  339.21413 0.7 7
  341.26154 1.3 13
  342.2655 0.4 4
  343.27091 11.0 110
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  345.29058 3.7 37
  346.29061 0.9 9
  353.25512 1.6 16
  359.2825 1.1 11
  361.28441 3.9 39
  362.29012 1.0 10
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  365.30466 0.3 3
  371.2749 2.0 20
  372.27135 0.6 6
  375.30402 1.5 15
  377.3178 1.7 17
  381.25185 0.4 4
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  397.3036 0.7 7
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  406.28003 0.7 7
  407.28893 100.0 999
  408.29493 29.2 292
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  421.282 0.4 4
  423.24414 0.6 6
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  428.27129 2.0 20
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  431.29148 0.8 8
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  449.25871 0.7 7
  451.29478 0.3 3
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  462.31453 1.9 19
  463.30557 0.5 5
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  466.27159 0.3 3
  467.26517 0.7 7
  471.27492 1.7 17
  472.28022 0.5 5
  481.27594 1.6 16
  483.29549 0.8 8
  485.30286 0.5 5
  487.24783 0.6 6
  489.28658 1.0 10
  490.29516 0.3 3
  499.21286 0.2 2
  503.26906 1.1 11
  505.29867 0.4 4
  511.28172 0.6 6
  519.31352 0.8 8
  520.33864 0.3 3
  520.93395 1.6 16
  543.27489 1.4 14
  559.35184 0.3 3
  565.27671 0.9 9
  583.32252 1.3 13
  605.30916 0.8 8
  647.32539 0.4 4
  657.37113 0.5 5
  679.27298 0.7 7
  687.34912 0.2 2
  701.26849 0.7 7
  797.583 0.3 3
  837.56071 6.9 69
  838.56123 3.6 36
  839.56401 1.4 14
  840.57566 0.4 4
  859.53721 2.6 26
  860.53611 1.4 14
  861.53542 0.4 4
  881.50255 1.7 17
  882.49561 0.9 9
  935.47881 0.4 4
//

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