MassBank Record: MSBNK-BAFG-CSL23111018517
ACCESSION: MSBNK-BAFG-CSL23111018517
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-00or-2900000000-338a4aa025f81b899476
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
37.0068 0.8 10
38.0141 0.8 10
39.0225 4.9 63
42.033 2.4 30
44.0482 1.3 16
50.0143 2.9 37
51.0217 10.6 136
52.0303 1 12
61.0068 3.3 42
62.0146 4.8 61
63.0222 13.6 175
65.0374 8.9 114
73.0073 1 12
74.0143 10 128
75.0216 11.9 153
76.0295 7.3 94
77.0376 54.5 702
78.0455 12 154
85.0052 1.2 15
86.0137 2.2 28
87.0221 4.3 55
88.0288 5.6 72
89.0374 30.9 398
90.0443 2.6 33
91.0536 6.7 86
98.0134 2.2 28
99.0206 2.2 28
100.0293 1.8 23
101.0377 10.1 130
102.0447 29.5 380
103.0531 9.4 121
110.0133 0.8 10
113.0371 14.4 185
114.0439 6.9 88
115.0528 77.5 999
116.0483 3.9 50
117.0578 3.9 50
125.0382 5.8 74
126.0452 38.7 498
127.0528 56.2 724
128.0609 40.9 527
129.0432 3.1 39
129.0662 1.6 20
130.0648 3 38
131.0478 4.4 56
131.0719 1.1 14
137.0369 1.7 21
138.0448 2.5 32
139.0531 56.9 733
140.0494 18.8 242
141.066 11.9 153
142.0643 4.2 54
143.0701 1.9 24
150.0449 13.3 171
151.0531 26.4 340
152.0609 48.8 629
153.0573 36 464
154.0635 26.4 340
155.0568 8.4 108
156.0782 1 12
162.0439 1.1 14
163.0539 9.3 119
164.057 7.9 101
165.0675 12.3 158
166.0642 30.7 395
167.0719 30.9 398
168.0789 29.1 375
169.0842 1.7 21
170.0584 1 12
175.0532 1 12
176.0593 4.5 58
177.0594 2.7 34
178.0643 3.4 43
179.0702 2.5 32
180.0806 5.9 76
181.0607 1.1 14
181.0875 2.3 29
182.062 3.6 46
182.0961 0.9 11
187.0552 0.9 11
190.065 2.4 30
191.0726 3.6 46
192.0797 0.9 11
195.0668 0.8 10
196.0715 2 25
198.0596 0.8 10
203.0704 1 12
204.0809 0.9 11
//