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MassBank Record: NU000429

3a,4b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V

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

ACCESSION: NU000429
RECORD_TITLE: 3a,4b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V
DATE: 2016.01.19 (Created 2015.02.02)
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$NAME: 3a,4b,12a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H]([C@@H]4O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-20,22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14+,15-,16+,17-,18+,19-,20+,22-,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4446951
CH$LINK: INCHIKEY FRYVQXCDSBCDAU-AKDOOQIZSA-N
CH$LINK: LIPIDBANK BBA0077
CH$LINK: PUBCHEM CID:5283863
CH$LINK: COMPTOX DTXSID50926281

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$SPLASH: splash10-0a4i-1005900010-02fe86f271fa4362d092
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
  57.24983 0.3471 3
  58.21841 0.5116 5
  59.22338 0.4108 4
  62.18999 2.4002 24
  63.16267 0.3121 3
  64.15897 0.855 9
  65.165 0.183 2
  69.21791 3.7267 37
  70.21773 0.1411 1
  73.2042 0.2735 3
  79.11981 4.1562 42
  80.11622 1.2362 12
  81.07324 1.4195 14
  83.20192 0.133 1
  85.17713 0.6806 7
  87.18684 0.1306 1
  89.1649 0.288 3
  96.08107 0.1207 1
  97.0873 1.859 19
  99.08115 0.0851 1
  99.13002 0.4929 5
  105.18591 0.1207 1
  113.08923 2.0833 21
  123.17383 0.3383 3
  129.10392 0.2093 2
  143.10176 0.2874 3
  153.09521 0.1059 1
  167.05011 0.2582 3
  173.06218 0.1386 1
  177.17848 0.3662 4
  179.10734 0.1807 2
  181.02381 0.1158 1
  183.0587 2.003 20
  184.06695 0.3468 3
  185.05778 0.1575 2
  197.0721 0.15 1
  205.19369 0.3696 4
  207.20838 0.1675 2
  211.02355 0.1838 2
  233.19167 0.2699 3
  248.9886 0.8194 8
  250.17094 0.2274 2
  253.24187 0.1182 1
  255.2588 0.4242 4
  281.26714 0.2119 2
  283.28411 0.453 5
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  301.26313 0.1955 2
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  305.29966 0.4238 4
  309.24427 0.5304 5
  311.2297 1.053 11
  312.2478 0.2086 2
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  314.26829 0.8194 8
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  317.26958 0.3522 4
  323.24536 0.2107 2
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  342.26519 0.2231 2
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  344.27583 1.181 12
  345.27361 2.0751 21
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  358.27056 0.1522 2
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  360.29068 0.4121 4
  361.27909 12.5365 125
  362.2825 3.6755 37
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  371.26765 1.3728 14
  372.27493 0.3952 4
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  388.26286 0.3013 3
  389.27776 1.3589 14
  390.28193 0.3886 4
  391.28792 0.4843 5
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  405.26889 1.3124 13
  406.27474 0.2704 3
  407.27704 100 999
  408.28077 28.1669 281
  408.87465 0.0689 1
  409.27997 6.57 66
  410.28691 0.6504 6
  411.2595 1.2437 12
  412.26703 0.3594 4
  421.28314 0.2771 3
  425.24231 0.5491 5
  426.23899 0.1452 1
  427.24551 1.8691 19
  428.25623 0.5321 5
  429.26222 2.6814 27
  430.26717 0.6996 7
  431.26729 0.2334 2
  439.30667 0.1698 2
  443.27439 0.2382 2
  449.24865 0.3157 3
  451.24259 0.2113 2
  461.27933 2.4017 24
  462.29124 0.7461 7
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  465.23552 0.8413 8
  466.2485 0.2269 2
  467.24244 0.3254 3
  475.26168 0.883 9
  476.26477 0.2873 3
  483.26881 0.3988 4
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  506.27997 0.226 2
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  527.24094 0.2613 3
  543.23689 0.4049 4
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  685.47822 0.2984 3
  815.54802 0.604 6
  816.53317 0.3314 3
  837.51054 13.8988 139
  838.51319 7.5772 76
  839.52783 2.6349 26
  840.5314 0.7821 8
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  859.50773 1.643 16
  860.5029 0.945 9
  861.511 0.3682 4
  881.4859 0.5626 6
  882.4837 0.3166 3
  905.51897 0.2238 2
  927.49746 0.2109 2
//

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