ACCESSION: MSBNK-BAFG-CSL23111018524
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0gdi-1900000000-b7dd103c5ebdad625aff
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  39.0221 3.2 35
  42.0334 3.3 36
  44.0486 1.5 16
  50.0137 1.9 21
  51.0219 7.2 80
  52.0296 1.3 14
  61.0052 1.6 17
  62.0137 2.8 31
  63.0212 6.9 77
  65.0378 9.9 110
  74.0135 5.2 58
  75.022 7.6 84
  76.0296 6.1 68
  77.0373 47.2 526
  78.0449 13.6 151
  79.0529 1.1 12
  80.0473 1.2 13
  86.0135 1.4 15
  87.0214 2.3 25
  88.0286 3 33
  89.0373 27.3 304
  90.0454 2.9 32
  91.0529 9 100
  94.0641 1.3 14
  99.0225 1.4 15
  101.037 9.2 102
  102.0449 28.6 319
  103.0522 13.8 154
  113.0367 10.5 117
  114.0446 7.7 85
  115.0528 89.5 999
  116.0491 3.2 35
  116.059 2 22
  117.0553 5.8 64
  118.0404 1.7 18
  125.0367 4.3 47
  126.0444 25.9 289
  127.0527 67.3 751
  128.0603 60.2 671
  129.0426 2.6 29
  129.0669 4 44
  130.0641 3.8 42
  131.0487 10.5 117
  131.0717 1.5 16
  137.0365 1 11
  138.0448 2.3 25
  139.0527 57.7 644
  140.0489 22.3 248
  141.0681 17.6 196
  142.0635 5.7 63
  143.0712 3.3 36
  144.0803 1.2 13
  145.064 1.1 12
  150.0449 11 122
  151.0526 28.7 320
  152.0606 62.9 702
  153.0564 41.1 458
  154.0638 47 524
  155.0568 16.8 187
  156.0542 1.2 13
  156.0775 1.3 14
  157.0578 0.9 10
  162.044 0.9 10
  163.0539 7.6 84
  164.0601 9.1 101
  165.0686 16.4 183
  166.0634 39.4 439
  167.0715 44.5 496
  168.0791 63.7 711
  169.0849 4 44
  170.095 1.3 14
  176.0596 5.6 62
  177.0597 3.2 35
  178.066 8.7 97
  179.0715 5.1 56
  180.079 15.3 170
  181.0606 2.1 23
  181.0861 8.2 91
  182.0598 7.4 82
  182.0957 2.9 32
  183.0419 1.1 12
  184.0704 1 11
  188.0558 0.9 10
  189.066 1.7 18
  190.0632 2.9 32
  191.0726 4.4 49
  192.0807 3.8 42
  193.0895 1.2 13
  194.0951 1.2 13
  195.0679 1 11
  196.0738 7.1 79
  197.0564 1.2 13
  203.0715 1.4 15
  204.0801 1.3 14
  210.055 1.4 15
  220.0781 1 11
//