ACCESSION: MSBNK-BAFG-CSL23111018528
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0fbi-4900000000-3a08a51edcd25080b65e
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  37.0065 1.2 20
  38.0138 1 17
  39.0219 7 120
  42.0333 2.7 46
  44.0494 1 17
  50.0144 6.4 110
  51.0224 15.7 269
  52.0301 1.7 29
  59.9983 1.3 22
  61.0064 4.3 73
  62.0138 6.9 118
  63.0219 17.5 300
  64.029 0.7 12
  65.0372 12.1 208
  73.005 0.8 13
  74.0139 13.8 237
  75.0219 17.2 295
  76.0294 10.6 182
  77.0375 54.4 935
  78.0448 11.5 197
  79.052 0.7 12
  80.0477 0.9 15
  85.0062 1.5 25
  86.0138 4.4 75
  87.0215 7.9 135
  88.0291 5 85
  89.0377 36 619
  90.0453 2 34
  91.0527 5.5 94
  94.0672 0.8 13
  98.0132 3.7 63
  99.0211 3.5 60
  100.031 2.8 48
  101.0371 10 171
  102.0442 26 447
  103.0535 5.3 91
  105.0436 0.7 12
  110.0131 0.8 13
  113.0368 14.9 256
  114.0447 7 120
  115.0529 58.1 999
  116.0472 3.6 61
  117.0553 2.8 48
  118.0373 0.6 10
  124.0278 0.8 13
  125.037 4.6 79
  126.0451 40.2 691
  127.0531 42.7 734
  128.0605 24.4 419
  129.0438 2.5 42
  129.0676 0.6 10
  130.063 2.2 37
  131.0482 2.1 36
  131.0727 0.6 10
  137.037 2.6 44
  138.0465 3 51
  139.0529 50.2 863
  140.0481 14.9 256
  140.0628 2.2 37
  141.0636 6.5 111
  142.0645 2.6 44
  143.047 0.6 10
  143.0694 1.2 20
  149.0376 1.2 20
  150.0453 14 240
  151.0525 21.4 367
  152.06 36.1 620
  153.0561 29.9 514
  154.0639 16.9 290
  155.0595 4.4 75
  163.054 9.3 159
  164.0572 6.3 108
  165.0673 6.5 111
  166.0637 16.9 290
  167.0718 18.2 312
  168.0793 10.4 178
  170.0592 0.9 15
  175.0512 0.6 10
  176.0622 3.5 60
  177.057 1.7 29
  178.0662 2.6 44
  179.066 1.7 29
  180.0794 3.3 56
  181.0895 0.9 15
  182.0626 1.2 20
  189.0669 0.7 12
  190.0642 3.3 56
  191.0746 1.4 24
  192.0787 1 17
//