ACCESSION: MSBNK-BAFG-CSL23111018517
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00or-2900000000-338a4aa025f81b899476
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  37.0068 0.8 10
  38.0141 0.8 10
  39.0225 4.9 63
  42.033 2.4 30
  44.0482 1.3 16
  50.0143 2.9 37
  51.0217 10.6 136
  52.0303 1 12
  61.0068 3.3 42
  62.0146 4.8 61
  63.0222 13.6 175
  65.0374 8.9 114
  73.0073 1 12
  74.0143 10 128
  75.0216 11.9 153
  76.0295 7.3 94
  77.0376 54.5 702
  78.0455 12 154
  85.0052 1.2 15
  86.0137 2.2 28
  87.0221 4.3 55
  88.0288 5.6 72
  89.0374 30.9 398
  90.0443 2.6 33
  91.0536 6.7 86
  98.0134 2.2 28
  99.0206 2.2 28
  100.0293 1.8 23
  101.0377 10.1 130
  102.0447 29.5 380
  103.0531 9.4 121
  110.0133 0.8 10
  113.0371 14.4 185
  114.0439 6.9 88
  115.0528 77.5 999
  116.0483 3.9 50
  117.0578 3.9 50
  125.0382 5.8 74
  126.0452 38.7 498
  127.0528 56.2 724
  128.0609 40.9 527
  129.0432 3.1 39
  129.0662 1.6 20
  130.0648 3 38
  131.0478 4.4 56
  131.0719 1.1 14
  137.0369 1.7 21
  138.0448 2.5 32
  139.0531 56.9 733
  140.0494 18.8 242
  141.066 11.9 153
  142.0643 4.2 54
  143.0701 1.9 24
  150.0449 13.3 171
  151.0531 26.4 340
  152.0609 48.8 629
  153.0573 36 464
  154.0635 26.4 340
  155.0568 8.4 108
  156.0782 1 12
  162.0439 1.1 14
  163.0539 9.3 119
  164.057 7.9 101
  165.0675 12.3 158
  166.0642 30.7 395
  167.0719 30.9 398
  168.0789 29.1 375
  169.0842 1.7 21
  170.0584 1 12
  175.0532 1 12
  176.0593 4.5 58
  177.0594 2.7 34
  178.0643 3.4 43
  179.0702 2.5 32
  180.0806 5.9 76
  181.0607 1.1 14
  181.0875 2.3 29
  182.062 3.6 46
  182.0961 0.9 11
  187.0552 0.9 11
  190.065 2.4 30
  191.0726 3.6 46
  192.0797 0.9 11
  195.0668 0.8 10
  196.0715 2 25
  198.0596 0.8 10
  203.0704 1 12
  204.0809 0.9 11
//