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MassBank Record: NU000428

3a,4b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V

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

ACCESSION: NU000428
RECORD_TITLE: 3a,4b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 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 -90 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4i-0000900010-b163082d4976e5a26263
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  59.22379 0.3493 3
  61.22657 0.3316 3
  62.18982 4.0746 41
  64.15928 0.5244 5
  65.16466 0.4253 4
  69.17914 3.9802 40
  79.11964 2.7893 28
  80.11764 0.4152 4
  81.07303 0.7296 7
  85.17637 0.1452 1
  89.16549 0.1312 1
  91.17201 0.2851 3
  92.18426 0.1341 1
  93.16848 0.2106 2
  97.08795 0.6716 7
  99.13052 0.253 3
  113.08954 1.0782 11
  121.13794 0.2322 2
  141.0757 0.4204 4
  205.19409 0.1768 2
  212.11209 0.3779 4
  221.19007 0.2344 2
  227.22868 0.6146 6
  233.18516 0.3717 4
  241.24533 0.4781 5
  248.98901 0.3334 3
  250.17222 0.466 5
  253.24022 0.9412 9
  254.25013 0.184 2
  255.25603 2.5299 25
  256.26151 0.4086 4
  265.17322 0.3008 3
  267.25651 0.1796 2
  269.27058 0.3043 3
  277.20788 0.1293 1
  279.25302 0.2714 3
  281.2662 0.9945 10
  282.27367 0.1735 2
  283.28457 1.5356 15
  284.28739 0.3034 3
  291.21636 0.1198 1
  293.20514 0.2026 2
  297.17547 0.4133 4
  309.19078 0.3787 4
  311.1815 0.9369 9
  312.18631 0.16 2
  325.20206 0.8986 9
  326.21045 0.1807 2
  327.27614 0.2038 2
  331.27916 0.6403 6
  332.28798 0.1637 2
  339.21743 0.5704 6
  341.12403 0.2361 2
  343.27832 0.2571 3
  353.21961 0.2918 3
  361.28023 2.0631 21
  362.28469 0.6004 6
  363.30304 0.6022 6
  364.31081 0.1491 1
  367.35188 0.4193 4
  371.26925 0.137 1
  389.28149 0.4061 4
  391.2899 0.4538 5
  392.29175 0.145 1
  395.33793 0.2768 3
  405.27204 0.189 2
  407.2777 100 999
  408.2809 28.3586 283
  409.28386 4.5942 46
  410.29641 0.3332 3
  411.27175 0.1392 1
  427.24951 0.2221 2
  429.26105 2.3855 24
  430.26815 0.6405 6
  431.27333 0.1834 2
  439.30444 0.1889 2
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  462.28913 0.7211 7
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  466.25001 0.1596 2
  467.24304 0.2405 2
  475.25928 1.4402 14
  476.26703 0.4635 5
  483.26843 0.3122 3
  489.28072 0.4725 5
  490.2928 0.2046 2
  497.24973 0.3652 4
  505.27135 0.4254 4
  519.27691 0.1955 2
  543.24149 0.3712 4
  685.481 0.1749 2
  815.53698 3.1225 31
  816.53204 1.7447 17
  817.55532 0.5701 6
  837.51358 6.7033 67
  838.51374 3.6447 36
  839.52982 1.3109 13
  840.52902 0.3922 4
  859.51135 0.7146 7
  860.50251 0.4149 4
  881.4823 0.2587 3
  905.51686 0.1548 2
//

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