ACCESSION: MSBNK-BAFG-CSL23111018526
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0gb9-0900000000-f51b98ed01ec24ea38e5
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  39.0223 1.9 14
  42.0331 7.1 55
  44.0489 3.3 25
  51.0223 2.8 21
  63.0218 2.8 21
  65.0369 5.8 45
  75.0219 1.7 13
  76.0297 1.8 14
  77.0372 32.3 252
  78.0452 12.8 100
  79.0525 2.6 20
  80.0477 1.7 13
  88.0284 1.4 10
  89.0369 15.8 123
  90.0449 3.6 28
  91.0521 17.4 136
  92.0482 1.3 10
  93.0551 1.4 10
  94.063 4.4 34
  101.0367 5 39
  102.0452 19.7 153
  103.0529 27.2 212
  104.0588 3.5 27
  105.0676 1.5 11
  113.0385 3.4 26
  114.045 6.2 48
  115.0527 99.2 775
  116.0602 11.2 87
  117.0568 8.9 69
  118.0389 5.1 39
  125.0383 1.4 10
  126.0443 9.4 73
  127.053 63.2 494
  128.0604 91.7 716
  129.0679 15.4 120
  130.0632 4.8 37
  131.0479 35.9 280
  131.0696 4.7 36
  132.0565 9.3 72
  132.0779 5.2 40
  139.0532 40.7 318
  140.0535 17.3 135
  141.0677 37.8 295
  142.0622 7.3 57
  143.0487 2.9 22
  143.0727 10.8 84
  144.0557 6.4 50
  144.079 3.4 26
  145.0618 2.3 17
  150.0444 4 31
  151.0531 20.3 158
  152.0608 94.6 739
  153.0642 41.8 326
  154.0635 69.1 540
  155.0596 49.2 384
  156.0577 3.8 29
  156.0797 6.4 50
  157.0622 3.8 29
  157.0859 1.6 12
  158.069 1.6 12
  158.0955 1.3 10
  159.0401 1.3 10
  160.0474 2 15
  163.0537 4.4 34
  164.0608 8.4 65
  165.0681 31.2 243
  166.064 51.1 399
  167.0722 48.6 379
  168.0797 127.8 999
  169.0614 5.4 42
  169.086 48.1 375
  170.0326 1.7 13
  170.0643 3.8 29
  170.0938 9.2 71
  171.0452 2.4 18
  171.077 1.6 12
  172.0744 1.7 13
  176.062 6.9 53
  177.0642 4.4 34
  178.0707 13.1 102
  179.0729 8.2 64
  180.0793 33.2 259
  181.0654 8.3 64
  181.0866 56.9 444
  182.0595 22.5 175
  182.0957 14 109
  183.0421 8.5 66
  183.0666 10.6 82
  184.05 8.4 65
  184.0748 5.6 43
  184.1105 3 23
  185.0589 2.7 21
  189.0673 3.5 27
  190.0625 2.8 21
  191.0724 4.6 35
  192.0816 7.3 57
  193.0861 3.9 30
  194.064 2.5 19
  194.0953 10.3 80
  195.0727 3.6 28
  195.1058 1.3 10
  196.0741 29.5 230
  197.0598 4.3 33
  197.0813 12.5 97
  198.0605 2.1 16
  198.0877 6.4 50
  199.0718 2.1 16
  203.0714 1.8 14
  204.0794 5.2 40
  205.0659 1.7 13
  206.0589 1.8 14
  206.0954 1.6 12
  208.0723 4.7 36
  209.0788 1.5 11
  210.0541 6.3 49
  210.0889 6.8 53
  211.0609 7.9 61
  212.0684 2.7 21
  212.1069 4.9 38
  214.0827 1.5 11
  218.0941 2 15
  220.0752 2.8 21
  221.0833 1.5 11
  222.0885 3 23
  224.0695 6 46
  224.1065 1.5 11
  225.0797 3.7 28
  226.0857 5.4 42
  236.0704 1.5 11
  238.0851 4.8 37
  240.0993 1.5 11
//