ACCESSION: MSBNK-BAFG-CSL23111018532
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0gb9-0910000000-f8ef2e5fcef77c6aa427
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  39.022 1.2 10
  42.0331 6.7 59
  44.0483 2.8 24
  55.0162 1.6 14
  63.0213 1.3 11
  65.0373 3.7 32
  77.0372 17.8 158
  78.045 8.8 78
  79.0529 2.2 19
  80.0488 1.8 16
  89.0375 9.5 84
  90.0435 2.5 22
  91.0527 14.3 127
  93.0554 1.8 16
  94.0641 6.2 55
  101.0384 2.8 24
  102.0449 10.6 94
  103.0529 19.3 171
  104.0617 4.5 40
  105.0689 1.9 16
  113.0366 1.7 15
  114.0453 4.4 39
  115.053 74.2 661
  116.0609 9.2 81
  117.0556 7.3 65
  118.0396 4.8 42
  118.0621 1.5 13
  126.0451 4.9 43
  127.0527 39.3 350
  128.0606 70.9 631
  129.0674 15.7 139
  130.0641 3.9 34
  131.0477 39.4 351
  131.0694 3.4 30
  132.0557 15.2 135
  132.0782 5.7 50
  133.0617 1.2 10
  139.053 23 204
  140.0588 11.4 101
  141.069 34 302
  142.0697 6.3 56
  143.0477 2.4 21
  143.0705 9.3 82
  144.0552 9.5 84
  144.0794 3.3 29
  145.0643 2.5 22
  146.0355 1.9 16
  150.0453 1.9 16
  151.0525 15.2 135
  152.0611 77.9 694
  153.0678 35.7 318
  154.064 50.1 446
  155.0522 19 169
  155.0701 24.5 218
  156.056 5 44
  156.0781 7 62
  157.0643 5.3 47
  157.0863 2.5 22
  158.0943 1.7 15
  159.0418 2.8 24
  159.0782 1.6 14
  160.0496 4.5 40
  160.0801 1.3 11
  161.0564 1.2 10
  163.0518 2.6 23
  164.0607 3.6 32
  165.0683 30.2 269
  166.0639 33.5 298
  167.0718 32.1 286
  168.0788 112.1 999
  169.0666 8.3 73
  169.0867 58.9 524
  170.0363 1.6 14
  170.0659 4.9 43
  170.0946 15.8 140
  171.0442 3.5 31
  171.0777 4 35
  172.0501 1.5 13
  172.0767 2 17
  175.0749 3.8 33
  176.0619 4.3 38
  177.0687 4 35
  178.0733 12.3 109
  179.0733 8.7 77
  180.0799 33 294
  181.0649 10.4 92
  181.0868 82 730
  182.0591 17.1 152
  182.0974 14.4 128
  183.0428 11.1 98
  183.0653 13.4 119
  184.0512 11.4 101
  184.0741 6.5 57
  184.1108 6.7 59
  185.0597 2.9 25
  189.067 2.8 24
  190.0681 1.6 14
  191.0743 3.9 34
  192.079 5.7 50
  193.088 4.3 38
  194.0606 2.4 21
  194.0962 14.6 130
  195.0753 5.7 50
  195.1022 2.3 20
  196.0745 32.3 287
  196.108 2.2 19
  197.0602 4.6 40
  197.0832 29.9 266
  198.0678 4.3 38
  198.0888 13.3 118
  199.0737 4 35
  200.0697 1.3 11
  203.0731 1.6 14
  204.0784 4.3 38
  205.0638 1.7 15
  205.0839 1.8 16
  206.0609 2 17
  206.0972 1.6 14
  207.0655 2.4 21
  208.0761 6.5 57
  208.1097 1.7 15
  209.0569 2.1 18
  209.0818 3.2 28
  210.0553 6.2 55
  210.0892 10 89
  211.0636 12.7 113
  211.0996 3 26
  212.0694 7.5 66
  212.1049 22.9 204
  213.0823 2.3 20
  214.0819 2.3 20
  218.0969 2.5 22
  220.0723 2.1 18
  220.1115 1.3 11
  221.0826 2.5 22
  222.0926 4.7 41
  223.0974 1.3 11
  224.0688 5.9 52
  224.1063 2.7 24
  225.0808 9.6 85
  226.0848 15.8 140
  234.0937 1.2 10
  238.0871 8 71
  239.0907 2.2 19
  240.0994 4.6 40
  250.0879 1.6 14
  254.1141 1.4 12
//