ACCESSION: MSBNK-Univ_Connecticut-CO000330
RECORD_TITLE: Oxycodone; 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$NAME: Oxycodone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-03ea-0940000000-ba875bfa6fc9daf8d871
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  55.0181 105.977 11
  70.0678 161.06 16
  77.0401 130.869 13
  79.0546 151.818 15
  80.051 121.257 12
  82.0648 116.266 12
  91.055 505.545 51
  93.0624 124.338 12
  94.0667 578.065 58
  102.0477 214.787 21
  103.0564 580.715 58
  104.0625 221.565 22
  105.0722 314.849 31
  108.0819 186.383 19
  115.0558 1435.613 143
  116.0628 230.622 23
  117.0618 393.962 39
  118.055 265.065 26
  119.0515 145.163 15
  120.0813 123.475 12
  127.0567 210.166 21
  128.0625 1388.786 139
  129.0719 725.816 73
  130.0609 299.815 30
  131.0518 1972.274 197
  132.0637 1963.031 196
  133.0685 247.012 25
  139.0558 178.99 18
  140.0654 185.89 19
  141.0708 1336.414 134
  142.077 252.372 25
  143.0518 163.894 16
  143.0664 179.975 18
  143.0812 171.657 17
  144.0603 1197.166 120
  145.0638 681.454 68
  146.0424 474.553 47
  147.0521 133.395 13
  148.071 207.948 21
  151.0583 118.792 12
  152.063 1892.175 189
  153.0706 2341.959 234
  154.073 604.436 60
  155.0676 1319.162 132
  156.0617 633.395 63
  157.0677 529.636 53
  158.0759 542.206 54
  159.0666 1561.306 156
  160.0566 1441.774 144
  161.0596 248.429 25
  165.0711 1290.203 129
  166.0732 408.934 41
  167.0783 1136.168 114
  168.0764 1832.409 183
  169.0847 2942.083 294
  170.0913 2069.008 207
  171.0772 1078.25 108
  172.0688 728.281 73
  173.0799 320.949 32
  174.0888 452.927 45
  175.0771 1987.061 199
  176.0644 142.083 14
  177.0729 242.083 24
  178.0771 500.924 50
  179.0835 313.185 31
  180.0819 751.078 75
  181.0865 6531.115 652
  182.087 1836.722 183
  183.0631 2064.695 206
  184.0595 1534.812 153
  184.1059 1130.006 113
  185.0647 705.484 70
  185.0964 170.425 17
  186.0745 260.012 26
  187.0783 263.524 26
  188.0755 137.338 14
  189.0746 151.633 15
  190.0744 113.124 11
  191.0779 125.385 13
  192.078 163.031 16
  193.0785 231.916 23
  194.0961 1125.693 112
  195.0823 791.128 79
  196.0803 1422.058 142
  197.0826 3951.941 395
  198.0897 3677.757 367
  199.0782 1185.459 118
  200.0789 395.81 40
  202.0873 213.247 21
  205.0782 233.949 23
  206.0741 219.47 22
  207.0811 280.407 28
  208.0853 730.746 73
  209.079 757.24 76
  210.0861 1796.673 179
  211.0741 1884.781 188
  212.1078 10000 999
  213.0995 1412.816 141
  214.0884 373.444 37
  215.1001 235.798 24
  218.0973 180.53 18
  219.0972 118.792 12
  220.1079 373.259 37
  221.0882 333.457 33
  222.0913 632.163 63
  223.0933 337.585 34
  224.0621 222.12 22
  224.1033 1070.24 107
  225.0811 1532.964 153
  226.0873 4730.746 473
  227.0922 389.033 39
  228.1061 178.127 18
  234.0932 167.652 17
  236.1009 401.787 40
  237.0994 177.696 18
  238.093 868.762 87
  239.0915 567.591 57
  240.1023 2637.092 263
  241.1109 1419.593 142
  242.1156 177.326 18
  248.1045 151.325 15
  249.0942 101.602 10
  250.0866 222.674 22
  251.092 101.848 10
  252.1004 206.839 21
  254.1078 851.51 85
  255.0984 123.352 12
  256.1393 133.888 13
  264.1017 361.06 36
  266.1157 288.293 29
  268.0954 219.224 22
  282.1131 189.71 19
//