ACCESSION: MSBNK-BAFG-CSL23111018531
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-03fv-0960000000-ab3f2cb9e0c04c72e0ba
PK$NUM_PEAK: 157
PK$PEAK: m/z int. rel.int.
  42.0331 6.6 32
  44.0487 2.9 14
  70.0636 2.7 13
  77.0371 4.4 21
  79.0527 2.1 10
  82.0632 2.3 11
  89.0376 2.9 14
  91.0531 8.5 42
  94.0639 11.2 55
  102.0444 3.5 17
  103.0521 10.5 51
  104.0612 3.4 16
  105.0686 3.3 16
  108.0793 2.7 13
  115.0527 28.7 141
  116.0596 4.8 23
  117.0566 3.2 15
  117.0669 2 9
  118.0401 2.7 13
  127.0527 8.6 42
  128.0603 24.4 120
  129.0675 12.1 59
  131.0478 25 123
  131.0826 3.1 15
  132.0565 19.7 97
  132.0784 13.6 67
  133.0627 3.9 19
  139.0517 3.8 18
  140.0605 2.6 12
  141.0675 26.3 130
  142.0744 3.7 18
  143.0481 2.7 13
  143.0738 3.1 15
  144.0553 14.5 71
  144.077 3 14
  145.0626 6 29
  146.0349 4.1 20
  151.0515 4.2 20
  152.0604 31.3 154
  153.0677 46.5 229
  154.0688 13.7 67
  155.0494 9.1 45
  155.0753 13 64
  156.0553 5.3 26
  156.0813 3.2 15
  157.0648 6.2 30
  158.0711 6.1 30
  159.043 8.8 43
  159.0778 13.1 64
  160.0509 20 98
  160.0738 6.1 30
  161.0587 4.1 20
  165.0683 25.2 124
  166.0704 10.9 53
  167.0779 17.7 87
  168.0551 6.7 33
  168.0787 28.1 138
  169.0654 12.6 62
  169.0861 36.4 180
  170.0717 7.2 35
  170.0948 21.6 106
  171.0426 3.4 16
  171.0794 10.2 50
  172.0484 7.6 37
  172.082 8.2 40
  173.082 2.9 14
  174.0889 4.5 22
  175.0739 42.2 208
  177.0676 4.4 21
  178.0749 10.6 52
  179.0831 7.9 39
  180.0528 2.4 11
  180.0798 12.2 60
  181.0646 21.5 106
  181.0868 83.8 414
  182.0708 13.9 68
  182.0952 14.9 73
  183.0437 10.3 50
  183.0695 19.3 95
  184.0509 19.9 98
  184.0758 9.1 45
  184.1102 17.2 85
  185.0574 8.9 44
  185.0928 2 9
  186.0646 2.8 13
  187.0735 7.4 36
  189.0694 2.1 10
  191.0808 2.8 13
  193.0624 2.3 11
  193.0855 2.5 12
  194.0941 20 98
  195.0778 13.7 67
  195.1014 4.5 22
  196.0491 2.8 13
  196.0775 16.9 83
  196.1111 6.9 34
  197.0818 59.1 292
  198.0892 59.6 294
  199.0734 30.5 150
  200.0755 4.2 20
  202.0836 4.5 22
  204.0792 2.5 12
  205.0759 4.5 22
  206.066 2.6 12
  206.094 2.4 11
  207.0782 5.2 25
  208.0736 8.3 41
  208.1103 3.7 18
  209.0581 3.7 18
  209.082 9.6 47
  210.0655 7.9 39
  210.0892 25.9 128
  211.0661 24.4 120
  211.0953 8.1 40
  212.0688 5.7 28
  212.0818 8 39
  212.1058 202 999
  213.0836 13.1 64
  213.1141 24.4 120
  214.0848 4.5 22
  215.099 3.9 19
  218.0976 2.4 11
  220.1106 5.1 25
  221.0824 7 34
  222.0895 12.1 59
  223.0758 3.7 18
  223.0955 5.3 26
  224.0755 10.3 50
  224.1043 16.8 83
  225.08 29.3 144
  226.0846 104.9 518
  226.1186 3.1 15
  227.094 10.9 53
  228.1007 5.2 25
  234.0905 3.6 17
  236.0735 2.1 10
  236.1032 5 24
  238.085 10.8 53
  238.1222 4.6 22
  239.0933 13.7 67
  240.0689 2.6 12
  240.1008 60.9 301
  241.109 49.2 243
  242.1156 5.2 25
  248.1056 3.8 18
  250.0859 3.9 19
  251.0938 2.1 10
  252.1004 2.6 12
  254.081 5.3 26
  254.1149 13.4 66
  255.0868 2.2 10
  256.1349 5.7 28
  264.1019 8.5 42
  265.1111 2.6 12
  266.1176 7.4 36
  268.0958 6.8 33
  282.1112 5.6 27
//