MassBank Record: MSBNK-Univ_Connecticut-CO000328
ACCESSION: MSBNK-Univ_Connecticut-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
//