MassBank Record: MSBNK-BAFG-CSL23111018521
ACCESSION: MSBNK-BAFG-CSL23111018521
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-0ge9-0920000000-e46e1739024950973ada
PK$NUM_PEAK: 183
PK$PEAK: m/z int. rel.int.
42.0327 6.4 69
44.0489 3.3 35
55.016 1.5 16
65.0383 3.3 35
70.0639 0.9 9
77.0371 11.5 125
78.0446 4.9 53
79.0549 2.4 26
80.0484 1.7 18
82.0641 1.8 19
89.0373 4.9 53
91.0532 10.4 113
93.057 2.2 23
94.0632 5.3 57
101.0362 1.4 15
102.0455 8.4 91
103.0528 14 152
104.061 5.2 56
105.0682 2.8 30
108.082 1 10
114.0446 1.8 19
115.0531 51.7 563
116.06 7.5 81
117.0318 1.1 11
117.0565 5.2 56
118.0388 3.7 40
118.0641 2.4 26
126.046 2.3 25
127.0532 24.4 265
128.0607 49.2 535
129.0678 15.9 173
130.0396 1 10
130.0641 4.2 45
131.0479 34.2 372
131.0702 2.8 30
131.0846 1.1 11
132.0557 19.8 215
132.0795 9.7 105
133.0635 2.1 22
139.0524 9.9 107
140.0589 6.6 71
141.0685 32.9 358
142.0748 6.6 71
143.0482 2.7 29
143.0716 6.5 70
144.0561 14.2 154
144.077 3.9 42
145.0645 3.6 39
146.0348 3.2 34
146.0567 1 10
151.0536 9.2 100
152.0607 56.2 612
153.0684 38.9 423
154.064 27.2 296
155.0481 12.6 137
155.0695 22.6 246
156.0564 5 54
156.0791 4.7 51
157.0627 6.3 68
157.0868 2.1 22
158.0703 4.1 44
158.0932 1.4 15
159.0434 4.9 53
159.077 4.9 53
160.0504 8.7 94
160.0749 3.7 40
161.056 2.7 29
163.052 1.7 18
164.0603 2.7 29
165.0684 27.6 300
166.0644 19.4 211
167.0476 1.2 13
167.0724 22.9 249
168.0561 7.4 80
168.0791 59.3 646
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170.0333 1.9 20
170.0678 6.1 66
170.0935 21.2 230
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171.0812 7.3 79
172.05 2.7 29
172.0734 2.1 22
172.0862 1.1 11
173.0583 1 10
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175.0738 12.3 133
176.0608 4.1 44
177.0688 4.2 45
178.0766 11.8 128
179.0758 7.8 84
180.0795 22.8 248
181.0664 19.3 210
181.0869 91.7 999
182.0631 14.5 157
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183.0428 9.6 104
183.067 22.1 240
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184.0502 16.7 181
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184.1096 10.6 115
185.0578 6.2 67
185.085 2.1 22
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186.0873 1.6 17
187.0748 1.2 13
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191.0716 3.2 34
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195.0744 7 76
195.103 3 32
196.0492 1.7 18
196.0745 27.2 296
196.1103 4.6 50
197.0587 5.8 63
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198.0634 6.3 68
198.0907 30.6 333
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202.0832 1.4 15
204.0802 3.9 42
205.0656 2 21
205.0855 2.3 25
206.063 2.9 31
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207.0723 3.7 40
208.0738 6.9 75
208.1117 3.3 35
209.0584 2.6 28
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210.0552 5.6 61
210.0899 15.7 171
211.0635 22.8 248
211.0969 7.7 83
212.0719 7.9 86
212.1061 75.3 820
213.0852 5.2 56
213.109 2.5 27
214.0854 4.4 47
215.0896 1.3 14
218.0957 3.5 38
220.0738 1.9 20
220.1114 2.7 29
221.0837 4.5 49
222.0903 7.5 81
223.0706 1.5 16
223.0936 3.1 33
224.0684 8.3 90
224.1052 5.7 62
225.0774 20.3 221
226.0845 39.7 432
226.1223 0.9 9
227.0927 2.3 25
228.1027 1.3 14
234.087 2.2 23
235.0869 1.2 13
236.077 1.5 16
236.1035 3.3 35
237.0686 1.5 16
238.0838 9.3 101
238.1193 1.8 19
239.0899 3.8 41
239.1005 2.6 28
240.0675 1 10
240.1004 19.9 216
241.1098 5.5 59
248.0671 1.5 16
249.0796 1.4 15
250.0824 1.9 20
251.1003 0.9 9
252.101 1.5 16
254.0866 1.5 16
254.1167 3.8 41
264.1022 4.2 45
266.1142 1.5 16
268.0983 1 10
//