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MassBank Record: NU000431

3b,4b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V

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

ACCESSION: NU000431
RECORD_TITLE: 3b,4b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V
DATE: 2016.01.19 (Created 2015.02.03)
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$NAME: 3b,4b,12a-Trihydroxy-5b-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 4446952
CH$LINK: INCHIKEY FRYVQXCDSBCDAU-RRYZYELHSA-N
CH$LINK: LIPIDBANK BBA0078
CH$LINK: PUBCHEM CID:5283864

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 -30 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0bt9-9810500010-a97509a7033fed99a135
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  59.2251 48.6044 486
  59.37211 0.0774 1
  60.22614 0.9706 10
  61.22535 0.3172 3
  62.19194 3.8309 38
  69.18082 37.4555 374
  70.1831 0.5246 5
  73.20554 3.1651 32
  75.17993 19.4605 194
  76.18341 0.5267 5
  77.18377 0.1591 2
  79.08338 0.3215 3
  81.07625 0.2487 2
  85.14185 0.0856 1
  85.17781 0.3477 3
  87.19136 1.2957 13
  89.16793 2.1898 22
  91.17985 0.2682 3
  97.09061 0.3291 3
  99.13326 1.4 14
  101.18443 0.2108 2
  113.09143 100 999
  113.29542 0.2535 3
  113.32698 0.0795 1
  113.36835 0.2968 3
  113.75064 0.6228 6
  114.09432 2.14 21
  115.0949 0.6709 7
  121.12777 0.1713 2
  125.09343 0.2428 2
  127.09384 1.1473 11
  141.09556 0.4107 4
  143.18236 0.2496 2
  151.12326 0.1844 2
  153.09976 3.4433 34
  153.28002 0.0716 1
  154.1055 0.201 2
  155.043 0.4838 5
  157.18977 0.528 5
  167.05419 1.0098 10
  171.19686 0.1982 2
  181.03256 0.913 9
  195.04187 0.4978 5
  199.21644 0.4838 5
  212.11577 2.3311 23
  213.11814 0.2473 2
  213.22312 0.1858 2
  225.22271 0.185 2
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  227.23431 1.1187 11
  228.24019 0.1744 2
  233.19154 0.2218 2
  241.25279 0.5989 6
  248.99186 4.3015 43
  249.99853 0.2111 2
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  255.2644 2.4542 25
  256.26841 0.3791 4
  265.18161 0.3012 3
  267.26347 0.1878 2
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  282.28744 0.1661 2
  283.29426 1.0065 10
  284.29674 0.1991 2
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  384.95601 0.2551 3
  407.28876 44.236 442
  408.29356 12.5715 126
  409.29626 2.0763 21
  410.308 0.2687 3
  421.19597 0.3963 4
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  468.31105 0.3865 4
  475.27209 2.7863 28
  476.28003 0.8159 8
  489.28992 0.8484 8
  490.30016 0.277 3
  497.29931 0.3396 3
  499.16876 0.6901 7
  505.28469 1.5513 15
  506.29007 0.4809 5
  521.27489 3.141 31
  522.27849 0.8351 8
  523.28895 0.2084 2
  527.22905 0.3237 3
  543.26323 0.8523 9
  544.26636 0.3086 3
  557.25902 0.2904 3
  561.32855 0.3706 4
  573.27571 0.267 3
  611.42062 0.7241 7
  611.91685 0.5222 5
  612.41015 0.3067 3
  620.35984 0.2866 3
  635.47887 0.163 2
  657.2317 0.2682 3
  661.4978 0.1683 2
  662.5109 0.2081 2
  663.51151 0.5255 5
  664.52307 0.2318 2
  688.54081 0.5413 5
  689.55093 0.3694 4
  690.55948 0.2968 3
  691.55526 0.3207 3
  793.45892 0.3521 4
  815.5549 8.244 82
  816.55426 4.5717 46
  817.57545 1.4871 15
  818.59644 0.4428 4
  837.54527 2.6724 27
  838.5405 1.5305 15
  839.55777 0.5904 6
  905.55386 0.2875 3
//

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