ACCESSION: MSBNK-BAFG-CSL23111018523
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-052g-0290000000-f2022ebdfcc22a3bee04
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  70.0637 19.4 36
  94.0634 10.9 20
  108.0785 7.3 13
  115.0523 6.8 12
  129.0676 5.6 10
  131.0468 6.5 12
  132.0794 5.9 11
  141.0672 7.6 14
  153.068 16.5 31
  157.0626 6.7 12
  159.0436 6.1 11
  159.0789 15.2 28
  161.0582 7.3 13
  161.0812 14.6 27
  165.0677 6.9 13
  167.0854 8.1 15
  169.0636 10.4 19
  171.0787 7.1 13
  172.0509 6.6 12
  174.0891 6.5 12
  175.0739 83.1 157
  179.0848 8.5 16
  181.0642 57.9 109
  182.0706 5.4 10
  183.0776 9.4 17
  185.0572 6.8 12
  187.0737 93.9 178
  189.09 11.7 22
  195.0785 19.7 37
  196.0838 7.2 13
  196.1115 9 17
  197.0594 13.9 26
  197.0865 12.1 22
  198.0652 5.7 10
  198.0899 13.6 25
  199.0734 55.1 104
  201.0906 9.3 17
  202.0838 33.8 64
  203.0924 8.7 16
  207.0789 7.2 13
  209.0902 8.7 16
  210.0668 8.5 16
  210.09 11.8 22
  211.0729 7.8 14
  211.0961 5.7 10
  212.1048 102.1 193
  213.0938 102.2 193
  215.1039 16.3 30
  221.083 14.3 27
  222.0894 5.5 10
  223.0983 9.6 18
  224.1054 59.7 113
  225.0901 47.2 89
  226.0856 65 123
  227.1019 33.5 63
  228.1018 20 37
  228.1367 19.5 36
  229.0829 8.6 16
  238.1211 11.5 21
  239.1037 24.8 47
  240.1006 54.2 102
  241.1083 526.9 999
  242.1159 19.4 36
  243.1244 6.3 11
  248.1057 10.4 19
  249.1137 8.8 16
  252.0991 15.5 29
  254.0804 6.7 12
  254.117 27 51
  255.0992 10.8 20
  255.1205 17.5 33
  256.1323 289.4 548
  265.108 12.3 23
  266.1177 33.3 63
  267.1008 9.5 18
  268.0938 15.4 29
  269.1055 13.6 25
  270.1132 18.7 35
  270.1486 18.2 34
  280.1325 18.4 34
  282.1102 15.4 29
  283.1195 24.4 46
  298.1437 276.5 524
  316.1539 9 17
//