MassBank Record: MSBNK-Univ_Connecticut-CO000329
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
//