MassBank Record: MSBNK-BAFG-CSL23111018528
ACCESSION: MSBNK-BAFG-CSL23111018528
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-0fbi-4900000000-3a08a51edcd25080b65e
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
37.0065 1.2 20
38.0138 1 17
39.0219 7 120
42.0333 2.7 46
44.0494 1 17
50.0144 6.4 110
51.0224 15.7 269
52.0301 1.7 29
59.9983 1.3 22
61.0064 4.3 73
62.0138 6.9 118
63.0219 17.5 300
64.029 0.7 12
65.0372 12.1 208
73.005 0.8 13
74.0139 13.8 237
75.0219 17.2 295
76.0294 10.6 182
77.0375 54.4 935
78.0448 11.5 197
79.052 0.7 12
80.0477 0.9 15
85.0062 1.5 25
86.0138 4.4 75
87.0215 7.9 135
88.0291 5 85
89.0377 36 619
90.0453 2 34
91.0527 5.5 94
94.0672 0.8 13
98.0132 3.7 63
99.0211 3.5 60
100.031 2.8 48
101.0371 10 171
102.0442 26 447
103.0535 5.3 91
105.0436 0.7 12
110.0131 0.8 13
113.0368 14.9 256
114.0447 7 120
115.0529 58.1 999
116.0472 3.6 61
117.0553 2.8 48
118.0373 0.6 10
124.0278 0.8 13
125.037 4.6 79
126.0451 40.2 691
127.0531 42.7 734
128.0605 24.4 419
129.0438 2.5 42
129.0676 0.6 10
130.063 2.2 37
131.0482 2.1 36
131.0727 0.6 10
137.037 2.6 44
138.0465 3 51
139.0529 50.2 863
140.0481 14.9 256
140.0628 2.2 37
141.0636 6.5 111
142.0645 2.6 44
143.047 0.6 10
143.0694 1.2 20
149.0376 1.2 20
150.0453 14 240
151.0525 21.4 367
152.06 36.1 620
153.0561 29.9 514
154.0639 16.9 290
155.0595 4.4 75
163.054 9.3 159
164.0572 6.3 108
165.0673 6.5 111
166.0637 16.9 290
167.0718 18.2 312
168.0793 10.4 178
170.0592 0.9 15
175.0512 0.6 10
176.0622 3.5 60
177.057 1.7 29
178.0662 2.6 44
179.066 1.7 29
180.0794 3.3 56
181.0895 0.9 15
182.0626 1.2 20
189.0669 0.7 12
190.0642 3.3 56
191.0746 1.4 24
192.0787 1 17
//