ACCESSION: MSBNK-BAFG-CSL23111018518
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-01oy-0390000000-d305e2b9cb59a3db6942
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  58.0637 4.6 11
  70.064 13.8 34
  94.063 9.4 23
  108.0793 5.9 14
  115.0524 7.9 19
  128.0602 5 12
  129.0683 6.9 17
  131.0475 10.8 27
  131.0834 4.9 12
  132.0562 5.4 13
  132.0793 7.3 18
  141.0688 11.1 27
  143.0462 4.1 10
  144.0554 6.3 15
  152.0604 6.8 17
  153.0675 24.2 60
  155.084 5.5 13
  157.0633 4.2 10
  159.0446 6.7 16
  159.0788 16.2 40
  160.0505 9.2 23
  160.0741 6.8 17
  161.06 6.6 16
  161.0809 9.5 23
  165.0681 8.6 21
  167.0835 9.7 24
  168.0798 5.7 14
  169.0639 12.7 31
  170.07 4.8 12
  171.079 10.4 26
  172.0491 6.8 17
  172.0796 5.3 13
  174.0659 4 10
  174.0893 7.4 18
  175.0744 80.4 201
  178.0779 4.8 12
  179.0827 8.1 20
  181.0639 52.9 132
  181.0862 12.7 31
  182.0721 6.4 16
  182.0938 7 17
  183.0793 9.4 23
  184.0509 5.1 12
  184.0759 4.1 10
  184.1086 4.7 11
  185.0581 4.8 12
  186.0657 5 12
  187.074 72.4 181
  188.0697 4.9 12
  189.0904 7.3 18
  194.0952 5.8 14
  195.0775 14.9 37
  196.0791 8.4 21
  196.1098 9.8 24
  197.0594 8.9 22
  197.0829 16.6 41
  198.0672 9.8 24
  198.089 21.6 54
  199.0743 49.4 123
  200.0787 6.3 15
  201.0891 7.8 19
  202.0849 20.5 51
  207.0792 6.9 17
  208.0795 4.4 11
  209.0854 8.6 21
  210.0658 5.4 13
  210.0877 17.3 43
  211.0717 11.7 29
  211.0913 7.3 18
  212.1051 146.1 366
  213.0996 88.7 222
  214.0903 4.2 10
  215.1028 15 37
  220.1091 4.1 10
  221.0839 11.3 28
  222.0909 6 15
  223.0736 4.6 11
  223.0969 7.8 19
  224.0807 6.2 15
  224.1048 42.7 107
  225.0888 39.5 99
  226.0861 84.7 212
  227.1026 25 62
  228.1016 21.3 53
  228.1372 14.1 35
  229.0854 5.3 13
  238.1203 9.2 23
  239.1008 18.8 47
  240.1004 61.1 153
  241.108 398.1 999
  242.1164 17.6 44
  243.1233 4.2 10
  248.1041 6.9 17
  249.113 6 15
  252.0985 14.2 35
  254.0804 7 17
  254.1157 23.9 59
  255.0996 12.8 32
  255.1252 10.9 27
  256.1329 218 547
  264.1029 6.2 15
  265.1085 8.7 21
  266.117 20.7 51
  267.1039 7.8 19
  268.0988 13.6 34
  269.1053 9.6 24
  270.113 16.4 41
  270.1451 13.3 33
  280.1319 14.6 36
  282.111 10.4 26
  283.1199 15.7 39
  298.1433 335.6 842
  316.1542 26.8 67
//