ACCESSION: MSBNK-Univ_Connecticut-CO000360
RECORD_TITLE: Prednisolone; 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$NAME: Prednisolone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.19367
CH$SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])=2)(C([H])([H])[H])C(=C([H])C(=O)C([H])2)C([H])([H])1
CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3
CH$LINK: PUBCHEM CID:4894
CH$LINK: INCHIKEY OIGNJSKKLXVSLS-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$FOCUSED_ION: PRECURSOR_M/Z 361.20161
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05fv-1920000000-2faf14de517556f3aa19
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  55.0171 160.857 16
  55.0534 301.002 30
  65.0365 204.728 20
  67.053 806.49 81
  69.0328 245.873 25
  69.0694 148.798 15
  77.0379 2131.41 213
  79.054 1904.247 190
  81.0703 748.397 75
  91.0541 7395.833 739
  93.0697 1754.006 175
  95.0489 933.894 93
  95.0868 386.859 39
  97.0655 161.018 16
  103.0538 1023.638 102
  104.063 187.179 19
  105.0698 3477.564 347
  107.0483 1354.968 135
  107.0877 647.837 65
  108.0573 110.256 11
  109.0644 496.394 50
  109.1053 102.204 10
  111.0826 121.955 12
  115.0541 2249.199 225
  116.0619 577.724 58
  117.0695 2491.987 249
  118.069 118.109 12
  119.0856 3836.538 383
  121.0647 10000 999
  123.0801 170.994 17
  127.0529 335.337 34
  128.0618 3613.381 361
  129.07 2241.987 224
  130.0774 988.381 99
  131.0469 597.756 60
  131.0844 1227.163 123
  132.0567 2756.41 275
  133.0644 391.947 39
  133.1016 223.438 22
  135.0807 686.699 69
  141.0699 1677.083 168
  142.0781 833.734 83
  143.0852 1649.439 165
  144.0567 1009.215 101
  145.0653 3207.933 320
  145.104 587.34 59
  146.0721 661.859 66
  147.0804 5637.019 563
  152.0622 588.542 59
  153.0699 1007.612 101
  154.0782 400 40
  155.0842 1212.34 121
  156.089 176.763 18
  157.0655 1159.054 116
  157.1085 105.609 11
  158.0724 4110.577 411
  159.0801 1544.071 154
  160.0884 130.008 13
  161.0962 343.109 34
  163.0939 142.268 14
  165.0701 1968.75 197
  166.0797 568.91 57
  167.0859 723.958 72
  168.0855 210.657 21
  169.0652 1289.663 129
  169.1085 141.707 14
  170.0723 518.029 52
  171.0804 4070.513 407
  172.0896 320.954 32
  173.0963 1220.353 122
  177.0673 159.095 16
  178.0756 1370.192 137
  179.085 1905.048 190
  180.0929 572.516 57
  181.0683 1965.946 196
  182.0735 854.968 85
  183.0822 601.362 60
  184.0877 282.853 28
  185.0968 354.247 35
  189.0704 846.154 85
  190.077 990.785 99
  191.0862 1156.651 116
  192.0942 602.965 60
  193.0989 739.583 74
  194.0733 989.183 99
  195.0798 2253.606 225
  196.0884 1248.397 125
  197.0958 798.478 80
  198.1026 132.492 13
  199.1089 140.825 14
  202.0765 581.731 58
  203.0849 741.186 74
  204.0943 383.534 38
  205.0997 699.92 70
  206.0949 431.891 43
  207.0809 1340.545 134
  207.1276 109.215 11
  208.0874 1760.016 176
  209.097 2050.08 205
  210.1015 474.359 47
  211.1114 533.654 53
  215.0858 665.465 66
  216.0948 366.787 37
  217.1018 459.936 46
  218.0861 401.442 40
  219.0874 816.907 82
  220.0869 306.45 31
  221.096 1212.34 121
  222.102 888.622 89
  223.111 1184.295 118
  224.1193 149.92 15
  225.1208 100.681 10
  226.0777 111.178 11
  227.0843 181.971 18
  228.0929 279.527 28
  229.102 407.452 41
  231.0881 635.417 63
  232.0868 408.253 41
  233.0995 600.962 60
  234.1019 351.522 35
  235.1085 546.474 55
  236.1193 274.359 27
  237.1255 239.103 24
  240.0944 100.801 10
  241.0977 207.812 21
  243.1108 145.473 15
  244.0874 387.46 39
  245.0949 479.167 48
  246.1004 266.787 27
  247.1099 382.332 38
  249.1459 315.304 31
  251.1419 1107.372 111
  258.1023 273.918 27
  259.1104 448.317 45
  261.1273 124.519 12
  265.1569 226.002 23
  273.1258 144.391 14
//