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MassBank Record: CO000328

Oxycodone; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

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

ACCESSION: CO000328
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-052g-0190000000-21d0f47e0fdf24dcc1ad
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  58.0662 135.795 14
  70.0657 709.977 71
  94.0668 226.466 23
  108.0808 166.065 17
  133.0899 107.3 11
  153.0696 147.661 15
  157.0643 130.975 13
  159.0815 250.479 25
  160.0706 139.882 14
  161.0804 548.196 55
  167.0884 139.064 14
  169.0652 159.667 16
  174.0835 223.478 22
  175.0772 1366.685 137
  181.0669 1102.593 110
  183.0811 176.607 18
  187.0761 2365.84 236
  189.0917 297.632 30
  195.0822 298.76 30
  196.1102 164.994 16
  197.0611 405.581 41
  197.0991 104.087 10
  198.0843 232.215 23
  199.0771 959.696 96
  201.0916 180.101 18
  202.0864 766.347 77
  203.0933 167.7 17
  207.079 168.32 17
  209.0861 244.307 24
  210.0812 293.968 29
  211.0879 200.676 20
  212.1069 946.167 95
  213.097 1947.294 195
  215.1061 336.528 34
  217.0862 121.336 12
  221.0847 193.574 19
  223.0951 226.663 23
  224.1069 1148.816 115
  225.0953 907.554 91
  226.0892 758.174 76
  227.1071 645.434 64
  228.1013 370.913 37
  228.1374 478.016 48
  229.088 315.953 32
  237.1001 102.48 10
  238.1214 218.123 22
  239.1047 494.645 49
  240.1028 773.957 77
  241.1087 10000 999
  242.1143 442.785 44
  243.1261 154.961 15
  248.1054 179.51 18
  249.1103 210.964 21
  252.1013 492.108 49
  254.1167 533.54 53
  255.1113 646.561 65
  256.1339 7043.405 704
  257.1163 140.727 14
  265.1084 218.799 22
  266.1169 477.17 48
  267.1068 194.081 19
  268.0972 238.529 24
  269.1068 334.273 33
  270.1186 612.458 61
  270.1482 380.778 38
  280.1353 487.317 49
  282.1112 225.789 23
  283.1229 481.116 48
  298.1443 8782.413 877
  316.1574 397.407 40
//

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