ACCESSION: MSBNK-Univ_Connecticut-CO000365
RECORD_TITLE: Prednisolone_Tebutate; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Prednisolone_Tebutate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₃₈O₆
CH$EXACT_MASS: 458.26684
CH$SMILES: [H]C([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])C(=O)C(O[H])(C4([H])[H])C(C([H])([H])[H])(C3([H])[H])C(C([H])([H])4)([H])C([H])(C([H])(C3([H])O[H])1)C(C(C(=C([H])2)C1(C([H])=C(C2=O)[H])C([H])([H])[H])([H])[H])([H])[H])=O
CH$IUPAC: InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3
CH$LINK: PUBCHEM CID:4898
CH$LINK: INCHIKEY HUMXXHTVHHLNRO-UHFFFAOYSA-N

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 459.27478
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0aba-4940000000-e209c8f44a5886830539
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  55.0563 196.368 20
  56.8782 169.993 17
  57.0706 10000 999
  67.0543 126.082 13
  69.0364 126.082 13
  69.0703 119.332 12
  71.0866 4361.702 436
  77.0382 202.641 20
  79.0549 388.481 39
  81.0694 156.163 16
  91.0566 1008.804 101
  93.0702 430.301 43
  95.0459 157.594 16
  95.0883 304.439 30
  99.0842 2399.12 240
  103.0577 198.129 20
  105.0726 1474.688 147
  107.0537 171.9 17
  107.0905 252.971 25
  109.062 175.605 18
  115.057 189.618 19
  117.0722 590.242 59
  119.0874 1906.456 190
  121.0671 3694.057 369
  123.0836 109.685 11
  128.0668 383.712 38
  129.074 647.102 65
  130.0816 119.332 12
  131.0881 374.908 37
  132.0566 607.85 61
  133.0637 229.64 23
  133.1022 239.765 24
  135.0829 901.687 90
  141.0727 303.302 30
  142.0812 281.108 28
  143.0863 340.939 34
  144.0532 114.82 11
  145.067 1002.568 100
  145.1031 956.346 96
  146.0711 272.414 27
  147.0822 6573.734 657
  153.0732 126.082 13
  155.086 844.828 84
  156.0929 152.458 15
  157.0698 191.673 19
  157.0852 142.48 14
  157.1006 117.572 12
  158.0753 583.272 58
  159.0834 641.966 64
  160.0872 119.332 12
  161.0979 613.353 61
  163.0778 118.195 12
  165.0782 417.095 42
  166.0767 193.617 19
  167.0813 323.074 32
  168.0851 156.456 16
  169.0646 185.73 19
  169.1054 246.698 25
  170.0739 187.344 19
  171.0821 2483.125 248
  173.0977 1785.767 178
  178.0765 307.3 31
  179.0886 667.645 67
  180.0904 283.015 28
  181.0625 153.742 15
  181.1056 313.573 31
  182.0795 333.676 33
  183.0766 529.714 53
  184.0884 189.618 19
  185.0982 544.021 54
  187.0849 158.07 16
  189.0678 126.082 13
  190.0789 293.984 29
  191.083 262.949 26
  193.1059 255.686 26
  194.0779 446.442 45
  195.0825 1058.694 106
  196.0873 662.876 66
  196.1272 215.957 22
  197.0971 811.445 81
  198.1029 159.831 16
  199.1147 270.653 27
  203.0904 126.082 13
  204.0925 230.778 23
  205.1052 424.798 42
  206.1118 431.034 43
  207.0906 165.957 17
  207.1109 381.511 38
  208.092 995.231 99
  209.098 1425.899 142
  210.1078 656.273 66
  211.1198 778.797 78
  213.0849 115.957 12
  213.1345 160.968 16
  217.1092 118.195 12
  219.0771 170.946 17
  219.1162 273.074 27
  221.1047 491.563 49
  221.1293 155.833 16
  222.1086 1359.868 136
  223.1152 1357.667 136
  224.1225 956.346 96
  225.0968 149.707 15
  225.1235 158.254 16
  226.1297 156.456 16
  229.0933 183.162 18
  231.0767 187.197 19
  231.1255 112.399 11
  232.1197 121.57 12
  233.1024 517.241 52
  234.1025 538.151 54
  235.1122 614.453 61
  236.11 119.809 12
  237.1311 698.092 70
  239.1402 666.911 67
  241.1134 113.059 11
  245.0966 455.246 45
  247.1136 497.432 50
  248.1196 231.878 23
  249.1317 491.196 49
  249.1584 120.433 12
  251.1426 1006.236 101
  256.1235 156.456 16
  258.1216 225.605 23
  259.1106 495.965 50
  260.1145 120.433 12
  261.1228 168.855 17
  262.1204 119.809 12
  265.1581 493.03 49
  266.1747 158.731 16
  273.136 319.699 32
  274.1486 200.367 20
//