MassBank Record: MSBNK-BAFG-CSL23111018524
ACCESSION: MSBNK-BAFG-CSL23111018524
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-0gdi-1900000000-b7dd103c5ebdad625aff
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
39.0221 3.2 35
42.0334 3.3 36
44.0486 1.5 16
50.0137 1.9 21
51.0219 7.2 80
52.0296 1.3 14
61.0052 1.6 17
62.0137 2.8 31
63.0212 6.9 77
65.0378 9.9 110
74.0135 5.2 58
75.022 7.6 84
76.0296 6.1 68
77.0373 47.2 526
78.0449 13.6 151
79.0529 1.1 12
80.0473 1.2 13
86.0135 1.4 15
87.0214 2.3 25
88.0286 3 33
89.0373 27.3 304
90.0454 2.9 32
91.0529 9 100
94.0641 1.3 14
99.0225 1.4 15
101.037 9.2 102
102.0449 28.6 319
103.0522 13.8 154
113.0367 10.5 117
114.0446 7.7 85
115.0528 89.5 999
116.0491 3.2 35
116.059 2 22
117.0553 5.8 64
118.0404 1.7 18
125.0367 4.3 47
126.0444 25.9 289
127.0527 67.3 751
128.0603 60.2 671
129.0426 2.6 29
129.0669 4 44
130.0641 3.8 42
131.0487 10.5 117
131.0717 1.5 16
137.0365 1 11
138.0448 2.3 25
139.0527 57.7 644
140.0489 22.3 248
141.0681 17.6 196
142.0635 5.7 63
143.0712 3.3 36
144.0803 1.2 13
145.064 1.1 12
150.0449 11 122
151.0526 28.7 320
152.0606 62.9 702
153.0564 41.1 458
154.0638 47 524
155.0568 16.8 187
156.0542 1.2 13
156.0775 1.3 14
157.0578 0.9 10
162.044 0.9 10
163.0539 7.6 84
164.0601 9.1 101
165.0686 16.4 183
166.0634 39.4 439
167.0715 44.5 496
168.0791 63.7 711
169.0849 4 44
170.095 1.3 14
176.0596 5.6 62
177.0597 3.2 35
178.066 8.7 97
179.0715 5.1 56
180.079 15.3 170
181.0606 2.1 23
181.0861 8.2 91
182.0598 7.4 82
182.0957 2.9 32
183.0419 1.1 12
184.0704 1 11
188.0558 0.9 10
189.066 1.7 18
190.0632 2.9 32
191.0726 4.4 49
192.0807 3.8 42
193.0895 1.2 13
194.0951 1.2 13
195.0679 1 11
196.0738 7.1 79
197.0564 1.2 13
203.0715 1.4 15
204.0801 1.3 14
210.055 1.4 15
220.0781 1 11
//