ACCESSION: MSBNK-BAFG-CSL23111018521
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0ge9-0920000000-e46e1739024950973ada
PK$NUM_PEAK: 183
PK$PEAK: m/z int. rel.int.
  42.0327 6.4 69
  44.0489 3.3 35
  55.016 1.5 16
  65.0383 3.3 35
  70.0639 0.9 9
  77.0371 11.5 125
  78.0446 4.9 53
  79.0549 2.4 26
  80.0484 1.7 18
  82.0641 1.8 19
  89.0373 4.9 53
  91.0532 10.4 113
  93.057 2.2 23
  94.0632 5.3 57
  101.0362 1.4 15
  102.0455 8.4 91
  103.0528 14 152
  104.061 5.2 56
  105.0682 2.8 30
  108.082 1 10
  114.0446 1.8 19
  115.0531 51.7 563
  116.06 7.5 81
  117.0318 1.1 11
  117.0565 5.2 56
  118.0388 3.7 40
  118.0641 2.4 26
  126.046 2.3 25
  127.0532 24.4 265
  128.0607 49.2 535
  129.0678 15.9 173
  130.0396 1 10
  130.0641 4.2 45
  131.0479 34.2 372
  131.0702 2.8 30
  131.0846 1.1 11
  132.0557 19.8 215
  132.0795 9.7 105
  133.0635 2.1 22
  139.0524 9.9 107
  140.0589 6.6 71
  141.0685 32.9 358
  142.0748 6.6 71
  143.0482 2.7 29
  143.0716 6.5 70
  144.0561 14.2 154
  144.077 3.9 42
  145.0645 3.6 39
  146.0348 3.2 34
  146.0567 1 10
  151.0536 9.2 100
  152.0607 56.2 612
  153.0684 38.9 423
  154.064 27.2 296
  155.0481 12.6 137
  155.0695 22.6 246
  156.0564 5 54
  156.0791 4.7 51
  157.0627 6.3 68
  157.0868 2.1 22
  158.0703 4.1 44
  158.0932 1.4 15
  159.0434 4.9 53
  159.077 4.9 53
  160.0504 8.7 94
  160.0749 3.7 40
  161.056 2.7 29
  163.052 1.7 18
  164.0603 2.7 29
  165.0684 27.6 300
  166.0644 19.4 211
  167.0476 1.2 13
  167.0724 22.9 249
  168.0561 7.4 80
  168.0791 59.3 646
  169.0655 9.3 101
  169.0867 61.6 671
  170.0333 1.9 20
  170.0678 6.1 66
  170.0935 21.2 230
  171.0431 4.2 45
  171.0812 7.3 79
  172.05 2.7 29
  172.0734 2.1 22
  172.0862 1.1 11
  173.0583 1 10
  174.0906 1.3 14
  175.0738 12.3 133
  176.0608 4.1 44
  177.0688 4.2 45
  178.0766 11.8 128
  179.0758 7.8 84
  180.0795 22.8 248
  181.0664 19.3 210
  181.0869 91.7 999
  182.0631 14.5 157
  182.0948 16.5 179
  183.0428 9.6 104
  183.067 22.1 240
  183.1012 2.7 29
  184.0502 16.7 181
  184.0713 10.5 114
  184.1096 10.6 115
  185.0578 6.2 67
  185.085 2.1 22
  186.0608 1.7 18
  186.0873 1.6 17
  187.0748 1.2 13
  189.0682 2.9 31
  191.0716 3.2 34
  192.0811 4.2 45
  193.0631 1.9 20
  193.0875 3.4 37
  194.0638 3.5 38
  194.0957 19.4 211
  195.0744 7 76
  195.103 3 32
  196.0492 1.7 18
  196.0745 27.2 296
  196.1103 4.6 50
  197.0587 5.8 63
  197.0825 50.3 547
  198.0634 6.3 68
  198.0907 30.6 333
  199.0713 8.8 95
  200.0739 1.8 19
  202.0832 1.4 15
  204.0802 3.9 42
  205.0656 2 21
  205.0855 2.3 25
  206.063 2.9 31
  206.0979 1.6 17
  207.0723 3.7 40
  208.0738 6.9 75
  208.1117 3.3 35
  209.0584 2.6 28
  209.0803 5.5 59
  210.0552 5.6 61
  210.0899 15.7 171
  211.0635 22.8 248
  211.0969 7.7 83
  212.0719 7.9 86
  212.1061 75.3 820
  213.0852 5.2 56
  213.109 2.5 27
  214.0854 4.4 47
  215.0896 1.3 14
  218.0957 3.5 38
  220.0738 1.9 20
  220.1114 2.7 29
  221.0837 4.5 49
  222.0903 7.5 81
  223.0706 1.5 16
  223.0936 3.1 33
  224.0684 8.3 90
  224.1052 5.7 62
  225.0774 20.3 221
  226.0845 39.7 432
  226.1223 0.9 9
  227.0927 2.3 25
  228.1027 1.3 14
  234.087 2.2 23
  235.0869 1.2 13
  236.077 1.5 16
  236.1035 3.3 35
  237.0686 1.5 16
  238.0838 9.3 101
  238.1193 1.8 19
  239.0899 3.8 41
  239.1005 2.6 28
  240.0675 1 10
  240.1004 19.9 216
  241.1098 5.5 59
  248.0671 1.5 16
  249.0796 1.4 15
  250.0824 1.9 20
  251.1003 0.9 9
  252.101 1.5 16
  254.0866 1.5 16
  254.1167 3.8 41
  264.1022 4.2 45
  266.1142 1.5 16
  268.0983 1 10
//