ACCESSION: MSBNK-BAFG-CSL23111018519
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-01r6-0590000000-657203e84067f901a526
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
  42.0331 5.3 19
  44.0487 3.9 14
  58.0643 4.6 17
  70.0638 10 37
  91.0534 4.9 18
  94.0635 14.2 52
  103.0524 5.3 19
  105.0675 2.7 10
  108.0796 5.1 19
  115.054 17 63
  127.0524 2.8 10
  128.0602 7.4 27
  129.0674 11 41
  131.0484 13.8 51
  131.0842 7.5 27
  132.0557 9 33
  132.0781 11.6 43
  133.0617 3.9 14
  133.0853 3.2 11
  137.058 2.9 10
  141.0682 19.4 72
  143.0483 3.9 14
  144.0553 9.8 36
  145.0633 4.9 18
  146.0335 4 14
  152.0603 11 41
  153.0689 39.3 146
  154.0768 5.3 19
  155.0481 4.2 15
  155.0831 10.9 40
  156.0545 3.3 12
  157.0649 6.5 24
  158.0709 5.4 20
  159.0423 10.9 40
  159.0786 25 93
  160.0487 15.9 59
  160.0738 7.9 29
  161.0589 11.8 44
  161.0815 5.9 22
  165.0679 17.1 63
  166.0741 5.5 20
  167.0829 14 52
  168.0554 4.7 17
  168.0784 9.8 36
  169.0645 15.7 58
  169.0852 8.4 31
  170.0719 8.7 32
  170.0947 8.6 32
  171.0415 3 11
  171.078 15.3 57
  172.0516 13 48
  172.0812 8.2 30
  173.085 5.4 20
  174.0654 6 22
  174.09 10 37
  175.074 85.7 319
  177.0667 3 11
  178.0787 6.5 24
  179.0841 11.9 44
  180.0793 5 18
  181.0645 47.2 176
  181.0838 33 123
  182.0715 10.8 40
  182.0945 11.4 42
  183.0416 5.1 19
  183.0763 17.7 66
  184.0494 12.7 47
  184.0756 4.9 18
  184.1089 12.3 45
  185.058 9.2 34
  185.0939 6.1 22
  186.0658 6 22
  187.075 40.9 152
  188.0707 4.7 17
  189.0945 3.4 12
  191.0873 3.2 11
  193.0628 4.3 16
  194.0712 4.1 15
  194.0942 9.3 34
  195.079 18.4 68
  195.1034 3.8 14
  196.0818 14.5 54
  196.1112 12.6 46
  197.0597 11.1 41
  197.0829 26.1 97
  198.068 18 67
  198.0894 42.5 158
  199.0735 61.4 228
  200.0778 8.8 32
  201.0898 5.6 20
  202.0855 17.7 66
  203.092 3.5 13
  207.0779 7.5 27
  208.0794 7.3 27
  208.1096 2.7 10
  209.0574 4 14
  209.0834 11.7 43
  210.0696 14.9 55
  210.088 23.5 87
  211.0721 16.6 61
  211.0978 12.8 47
  212.1055 265 988
  213.089 28.1 104
  213.1111 64.8 241
  214.086 6.9 25
  215.1032 15.5 57
  220.1091 5.2 19
  221.0816 17.4 64
  222.0899 12.2 45
  223.0757 6.4 23
  223.0989 8.1 30
  224.0766 8.8 32
  224.1059 36.7 136
  225.0863 36.5 136
  225.1124 8.2 30
  226.0858 134.7 502
  227.0973 25.3 94
  227.1189 4.2 15
  228.1018 20.6 76
  228.1345 11 41
  234.0885 4.5 16
  235.0733 2.8 10
  236.0753 3 11
  236.106 5 18
  237.0849 3.4 12
  237.1122 3.1 11
  238.0848 6.6 24
  238.1224 13.4 49
  239.0971 23.2 86
  240.1015 98.3 366
  241.1085 267.9 999
  242.1174 21 78
  248.1067 7.3 27
  249.1131 3.3 12
  250.0868 5.8 21
  251.0968 3.2 11
  252.0996 7.7 28
  254.0795 7.2 26
  254.1165 36.1 134
  255.0909 10 37
  255.1245 5.1 19
  256.1317 63 234
  264.101 11.5 42
  265.1088 11.9 44
  266.1159 23.6 88
  268.0952 15.3 57
  269.1033 6.1 22
  270.114 8.1 30
  270.1453 3.8 14
  280.1336 4.1 15
  282.1121 17.1 63
  283.1207 7.9 29
  298.1424 26.3 98
//