MassBank Record: MSBNK-BAFG-CSL23111018527
ACCESSION: MSBNK-BAFG-CSL23111018527
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-0gb9-1900000000-e8a86414de215d3c7123
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
39.0225 2.5 24
42.0329 6.3 62
44.0491 1.7 16
51.0215 4 39
55.018 1.1 10
62.0148 2 19
63.022 4.1 40
65.0375 6 59
74.0134 1.8 17
75.0209 5.4 53
76.0285 3.2 31
77.0374 40.2 398
78.0448 14.3 141
79.0525 1.9 18
80.0478 1.3 12
87.0221 1.1 10
88.0283 1.7 16
89.0376 20.7 205
90.0452 3.1 30
91.0531 12 119
92.0472 1.3 12
93.0557 1.3 12
94.0648 1.8 17
101.0372 8 79
102.0449 21.3 211
103.0523 20.6 204
104.0599 1.6 15
113.0371 5.3 52
114.0446 6.9 68
115.0529 99.2 984
116.0514 6.3 62
117.0559 8 79
118.0386 1.7 16
118.0641 1.1 10
125.0362 1.5 14
126.0451 17.6 174
127.0528 64 634
128.0604 76.5 758
129.0496 2.4 23
129.0681 7 69
130.0633 5.1 50
131.0471 20.5 203
132.0554 3.7 36
132.0818 1.7 16
138.0438 1.6 15
139.0523 49.6 492
140.0503 19 188
141.0684 25.4 251
142.0638 6.5 64
143.0475 1.3 12
143.0715 8.5 84
144.0543 3 29
144.0789 1.9 18
145.0628 1 9
150.0462 5.6 55
151.0524 25.8 255
152.0604 81.3 806
153.059 40.5 401
154.064 64.5 639
155.05 12.8 126
155.0679 14.5 143
156.0546 3.5 34
156.0778 2.6 25
157.0616 1.6 15
163.0527 6.4 63
164.061 7.1 70
165.0689 25.7 254
166.0639 48.9 485
167.0717 44 436
168.0542 1.6 15
168.0796 100.7 999
169.0641 1.9 18
169.0873 17.3 171
170.0613 1.9 18
170.0947 3.1 30
171.0423 1.1 10
176.0606 6.7 66
177.0575 4.9 48
178.0674 7.8 77
179.0719 5.8 57
180.0791 26.1 258
181.0642 4.7 46
181.0869 22.6 224
182.0607 11.6 115
182.0958 6 59
183.0416 3 29
183.0641 4 39
184.0532 3.6 35
184.0773 1.4 13
189.0664 3 29
190.0652 2.5 24
191.0725 4.6 45
192.0799 5.1 50
193.0863 2.1 20
194.0572 1.8 17
194.0941 4.8 47
195.0669 1.2 11
196.0756 14.2 140
197.0562 2.4 23
197.0812 3.6 35
198.0919 1.1 10
203.0707 1.8 17
204.0802 2.2 21
206.0598 1.5 14
207.0681 1.6 15
208.0756 2.6 25
210.0538 2.5 24
210.0871 2.3 22
211.0602 2.3 22
212.0708 1.3 12
218.0933 1.5 14
220.0725 1.3 12
221.0877 1 9
224.0709 1.8 17
226.0834 1.1 10
236.0659 1.2 11
238.0825 1.9 18
//