MassBank Record: MSBNK-BAFG-CSL23111018520
ACCESSION: MSBNK-BAFG-CSL23111018520
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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-8900000000-7d9e61894cb2106909e0
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
35.9982 0.5 13
37.0062 2.3 60
38.0142 1.6 42
39.0225 9.2 242
42.0321 1.4 36
44.0486 0.6 15
49.0062 0.9 23
50.0143 11.8 311
51.0224 22.6 595
52.0305 1.5 39
59.998 1.7 44
61.0057 7.7 202
62.0137 12.9 340
63.0218 23.9 629
64.0287 0.5 13
65.0376 6.6 173
73.0059 3 79
74.0137 24.3 640
75.0212 20.7 545
76.0291 11.6 305
77.0374 37.9 999
78.0447 6.9 181
79.0504 0.4 10
80.048 0.4 10
83.9981 0.4 10
85.0062 2.9 76
86.0132 8.4 221
87.021 11.1 292
88.0288 3.8 100
89.037 28.5 751
90.044 1 26
91.0535 1.8 47
92.046 0.4 10
98.0135 6.8 179
99.0217 4.6 121
100.0289 2.7 71
101.0363 6.7 176
102.0444 18.3 482
103.053 1.3 34
105.0411 0.5 13
110.0125 1.7 44
111.0216 0.7 18
113.0368 13.7 361
114.034 0.9 23
114.0448 2.8 73
115.0528 27.4 722
116.0466 1.7 44
117.0545 0.9 23
124.0279 0.6 15
125.0372 5.1 134
126.0451 35.2 927
127.052 17.8 469
128.0603 8 210
129.0433 1.6 42
130.0649 0.7 18
137.0386 3 79
138.0426 2.7 71
139.0526 32.2 848
140.0473 11 289
141.0555 1.3 34
141.072 0.7 18
142.0646 0.9 23
149.0372 1.1 28
150.0453 11.4 300
151.0526 10.3 271
152.0598 12.7 334
153.0584 13.2 347
154.0639 3.9 102
155.0587 1.6 42
161.0401 0.6 15
162.0425 1.6 42
163.0521 7.1 187
164.0546 3.6 94
165.0635 1.9 50
166.0641 6.9 181
167.0703 4.3 113
168.0812 1.4 36
174.0455 0.4 10
175.0572 0.5 13
176.0618 1.2 31
177.0555 0.8 21
178.0667 0.7 18
179.0581 0.6 15
180.0814 0.6 15
188.0509 0.5 13
189.059 0.5 13
190.0628 0.8 21
191.0715 1.2 31
//