MassBank Record: MSBNK-BAFG-CSL23111018525
ACCESSION: MSBNK-BAFG-CSL23111018525
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Oxycodone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C18H21NO4
CH$EXACT_MASS: 315.1471
CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O
CH$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$LINK: CAS
76-42-6
CH$LINK: INCHIKEY
BRUQQQPBMZOVGD-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.206 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 316.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004r-5900000000-aac6c1105492ee9ae06b
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
35.9982 0.5 12
37.0064 2.1 50
38.0142 1.2 28
39.0223 7 168
42.0332 2 48
44.0484 0.7 16
49.0055 0.7 16
50.0143 7.3 176
51.022 17.1 412
52.0302 1.5 36
59.9983 0.5 12
61.0064 4.5 108
62.0145 9.2 222
63.0222 20.1 485
64.029 0.6 14
65.0373 9.7 234
73.006 1.8 43
74.0135 18.4 444
75.022 19.1 460
76.0292 10.1 243
77.0377 41.4 999
78.0445 9.1 219
80.0478 0.4 9
83.9975 0.7 16
85.0057 2 48
86.0149 7.1 171
87.0216 7.3 176
88.0294 4.2 101
89.0375 27.8 670
90.0444 1.4 33
91.0514 3.9 94
98.0144 4.4 106
99.0211 4.1 98
100.0292 1.9 45
101.0375 8.1 195
102.0454 19.5 470
103.054 3.5 84
105.0425 0.8 19
110.0119 1 24
111.0219 1 24
113.037 15.2 366
114.0434 5.6 135
115.0528 38 916
116.0475 1.9 45
117.0561 0.9 21
124.0287 0.6 14
125.0372 3.8 91
126.0453 38.5 929
127.0528 25.8 622
128.0606 14.6 352
129.0421 2.7 65
130.0642 1.3 31
131.0468 0.7 16
137.0375 2.7 65
138.0427 3.1 74
139.0525 38.4 926
140.0487 11.3 272
141.0611 3.2 77
142.0642 1.8 43
149.038 1 24
150.0457 16.1 388
151.0527 13.7 330
152.0593 19.3 465
153.0566 17.5 422
154.0641 7.6 183
155.0566 1.7 41
161.0371 1.1 26
162.0443 1.9 45
163.0541 7.5 180
164.0476 1.4 33
164.0601 4.4 106
165.0656 3.7 89
166.0645 12.6 304
167.0721 9.8 236
168.0512 0.5 12
168.079 3.4 82
176.0607 1.8 43
177.0583 1.1 26
178.0659 1.3 31
179.0676 1.3 31
180.0791 1.1 26
181.0876 0.5 12
189.0681 1.2 28
190.0647 1.4 33
191.0715 1.2 28
192.0762 0.7 16
//