ACCESSION: MSBNK-Univ_Connecticut-CO000329
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; CE:40 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$NAME: Oxycodone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₁NO₄
CH$EXACT_MASS: 315.14706
CH$SMILES: [H]C([H])([H])Oc(c([H])5)c(O4)c(c(c([H])5)1)C(C([H])([H])2)(C([H])43)C(O[H])(C([H])([H])C([H])([H])C(=O)3)C([H])(N(C([H])([H])[H])C([H])([H])2)C([H])([H])1
CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3
CH$LINK: PUBCHEM CID:4635
CH$LINK: INCHIKEY BRUQQQPBMZOVGD-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 316.15500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03fu-0690000000-e2b2fde0645d6c243dda
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  58.0657 124.679 12
  70.0659 256.37 26
  91.0564 127.623 13
  94.0661 639.186 64
  103.057 122.966 12
  105.0723 120.878 12
  108.0818 238.865 24
  110.0601 121.146 12
  115.056 422.966 42
  117.0661 118.951 12
  128.0627 302.088 30
  129.0726 344.914 34
  131.052 697.537 70
  131.089 179.872 18
  132.0736 943.255 94
  133.0724 329.818 33
  137.0611 152.195 15
  141.0702 664.882 66
  143.0578 285.332 29
  144.0607 459.475 46
  145.0689 289.668 29
  146.0388 250.107 25
  147.0591 105.782 11
  148.0722 144.861 14
  151.073 130.246 13
  152.0634 370.771 37
  153.0706 1291.221 129
  154.0785 214.347 21
  155.0844 433.833 43
  156.0692 157.602 16
  157.0691 397.912 40
  158.076 259.154 26
  159.0744 1680.942 168
  160.0608 1059.422 106
  161.0718 723.233 72
  165.0713 721.092 72
  166.0793 188.169 19
  167.0848 654.711 65
  168.0726 504.015 50
  169.0721 832.976 83
  170.0844 743.576 74
  171.0805 781.585 78
  172.0647 789.079 79
  173.0828 382.227 38
  174.0851 544.433 54
  175.0772 3487.152 348
  177.0766 127.891 13
  178.0826 206.263 21
  179.0866 395.61 40
  180.0782 211.028 21
  181.0717 3122.591 312
  182.0836 934.69 93
  183.0773 748.929 75
  184.0631 538.009 54
  184.1038 596.36 60
  185.0691 483.458 48
  185.1075 159.154 16
  186.0756 364.186 36
  187.0765 1490.899 149
  188.0719 214.882 21
  189.0892 188.276 19
  191.0887 144.165 14
  193.0696 235.707 24
  194.0926 467.505 47
  195.0855 927.73 93
  196.1035 1018.201 102
  197.0799 1317.452 132
  198.0877 2232.869 223
  199.0779 2153.64 215
  200.083 407.655 41
  201.0902 211.991 21
  202.0875 689.507 69
  203.0908 138.972 14
  205.0788 115.525 12
  206.0813 132.869 13
  207.0825 326.445 33
  208.0894 504.336 50
  209.0799 545.503 54
  210.0843 1642.934 164
  211.0866 1165.418 116
  212.1078 10000 999
  213.1062 3770.343 377
  214.0891 397.591 40
  215.1026 472.377 47
  218.091 118.148 12
  220.1134 256.638 26
  221.0844 462.741 46
  222.0923 449.251 45
  223.0902 473.876 47
  224.1044 1652.57 165
  225.0936 1672.912 167
  226.0873 4890.257 489
  227.1038 1011.777 101
  228.1116 1070.664 107
  234.0857 263.116 26
  236.1039 372.002 37
  237.0913 344.004 34
  238.1125 591.006 59
  239.0962 920.771 92
  240.1031 3610.814 361
  241.1107 9566.381 956
  242.1177 483.137 48
  243.127 122.27 12
  248.1081 278.373 28
  249.1197 115.418 12
  250.0857 293.469 29
  251.0911 161.51 16
  252.0984 339.936 34
  253.0908 101.285 10
  254.1127 1504.818 150
  255.1038 624.197 62
  256.1345 2063.169 206
  264.1018 394.968 39
  265.1104 337.259 34
  266.1157 676.66 68
  267.1042 126.767 13
  268.0979 584.582 58
  269.1055 166.06 17
  270.1182 419.754 42
  280.1261 162.848 16
  282.1167 541.756 54
  283.1187 245.717 25
  298.144 488.009 49
//