MassBank Record: MSBNK-BAFG-CSL23111018532
ACCESSION: MSBNK-BAFG-CSL23111018532
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0gb9-0910000000-f8ef2e5fcef77c6aa427
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
39.022 1.2 10
42.0331 6.7 59
44.0483 2.8 24
55.0162 1.6 14
63.0213 1.3 11
65.0373 3.7 32
77.0372 17.8 158
78.045 8.8 78
79.0529 2.2 19
80.0488 1.8 16
89.0375 9.5 84
90.0435 2.5 22
91.0527 14.3 127
93.0554 1.8 16
94.0641 6.2 55
101.0384 2.8 24
102.0449 10.6 94
103.0529 19.3 171
104.0617 4.5 40
105.0689 1.9 16
113.0366 1.7 15
114.0453 4.4 39
115.053 74.2 661
116.0609 9.2 81
117.0556 7.3 65
118.0396 4.8 42
118.0621 1.5 13
126.0451 4.9 43
127.0527 39.3 350
128.0606 70.9 631
129.0674 15.7 139
130.0641 3.9 34
131.0477 39.4 351
131.0694 3.4 30
132.0557 15.2 135
132.0782 5.7 50
133.0617 1.2 10
139.053 23 204
140.0588 11.4 101
141.069 34 302
142.0697 6.3 56
143.0477 2.4 21
143.0705 9.3 82
144.0552 9.5 84
144.0794 3.3 29
145.0643 2.5 22
146.0355 1.9 16
150.0453 1.9 16
151.0525 15.2 135
152.0611 77.9 694
153.0678 35.7 318
154.064 50.1 446
155.0522 19 169
155.0701 24.5 218
156.056 5 44
156.0781 7 62
157.0643 5.3 47
157.0863 2.5 22
158.0943 1.7 15
159.0418 2.8 24
159.0782 1.6 14
160.0496 4.5 40
160.0801 1.3 11
161.0564 1.2 10
163.0518 2.6 23
164.0607 3.6 32
165.0683 30.2 269
166.0639 33.5 298
167.0718 32.1 286
168.0788 112.1 999
169.0666 8.3 73
169.0867 58.9 524
170.0363 1.6 14
170.0659 4.9 43
170.0946 15.8 140
171.0442 3.5 31
171.0777 4 35
172.0501 1.5 13
172.0767 2 17
175.0749 3.8 33
176.0619 4.3 38
177.0687 4 35
178.0733 12.3 109
179.0733 8.7 77
180.0799 33 294
181.0649 10.4 92
181.0868 82 730
182.0591 17.1 152
182.0974 14.4 128
183.0428 11.1 98
183.0653 13.4 119
184.0512 11.4 101
184.0741 6.5 57
184.1108 6.7 59
185.0597 2.9 25
189.067 2.8 24
190.0681 1.6 14
191.0743 3.9 34
192.079 5.7 50
193.088 4.3 38
194.0606 2.4 21
194.0962 14.6 130
195.0753 5.7 50
195.1022 2.3 20
196.0745 32.3 287
196.108 2.2 19
197.0602 4.6 40
197.0832 29.9 266
198.0678 4.3 38
198.0888 13.3 118
199.0737 4 35
200.0697 1.3 11
203.0731 1.6 14
204.0784 4.3 38
205.0638 1.7 15
205.0839 1.8 16
206.0609 2 17
206.0972 1.6 14
207.0655 2.4 21
208.0761 6.5 57
208.1097 1.7 15
209.0569 2.1 18
209.0818 3.2 28
210.0553 6.2 55
210.0892 10 89
211.0636 12.7 113
211.0996 3 26
212.0694 7.5 66
212.1049 22.9 204
213.0823 2.3 20
214.0819 2.3 20
218.0969 2.5 22
220.0723 2.1 18
220.1115 1.3 11
221.0826 2.5 22
222.0926 4.7 41
223.0974 1.3 11
224.0688 5.9 52
224.1063 2.7 24
225.0808 9.6 85
226.0848 15.8 140
234.0937 1.2 10
238.0871 8 71
239.0907 2.2 19
240.0994 4.6 40
250.0879 1.6 14
254.1141 1.4 12
//