ACCESSION: MSBNK-BAFG-CSL23111018527
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0gb9-1900000000-e8a86414de215d3c7123
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  39.0225 2.5 24
  42.0329 6.3 62
  44.0491 1.7 16
  51.0215 4 39
  55.018 1.1 10
  62.0148 2 19
  63.022 4.1 40
  65.0375 6 59
  74.0134 1.8 17
  75.0209 5.4 53
  76.0285 3.2 31
  77.0374 40.2 398
  78.0448 14.3 141
  79.0525 1.9 18
  80.0478 1.3 12
  87.0221 1.1 10
  88.0283 1.7 16
  89.0376 20.7 205
  90.0452 3.1 30
  91.0531 12 119
  92.0472 1.3 12
  93.0557 1.3 12
  94.0648 1.8 17
  101.0372 8 79
  102.0449 21.3 211
  103.0523 20.6 204
  104.0599 1.6 15
  113.0371 5.3 52
  114.0446 6.9 68
  115.0529 99.2 984
  116.0514 6.3 62
  117.0559 8 79
  118.0386 1.7 16
  118.0641 1.1 10
  125.0362 1.5 14
  126.0451 17.6 174
  127.0528 64 634
  128.0604 76.5 758
  129.0496 2.4 23
  129.0681 7 69
  130.0633 5.1 50
  131.0471 20.5 203
  132.0554 3.7 36
  132.0818 1.7 16
  138.0438 1.6 15
  139.0523 49.6 492
  140.0503 19 188
  141.0684 25.4 251
  142.0638 6.5 64
  143.0475 1.3 12
  143.0715 8.5 84
  144.0543 3 29
  144.0789 1.9 18
  145.0628 1 9
  150.0462 5.6 55
  151.0524 25.8 255
  152.0604 81.3 806
  153.059 40.5 401
  154.064 64.5 639
  155.05 12.8 126
  155.0679 14.5 143
  156.0546 3.5 34
  156.0778 2.6 25
  157.0616 1.6 15
  163.0527 6.4 63
  164.061 7.1 70
  165.0689 25.7 254
  166.0639 48.9 485
  167.0717 44 436
  168.0542 1.6 15
  168.0796 100.7 999
  169.0641 1.9 18
  169.0873 17.3 171
  170.0613 1.9 18
  170.0947 3.1 30
  171.0423 1.1 10
  176.0606 6.7 66
  177.0575 4.9 48
  178.0674 7.8 77
  179.0719 5.8 57
  180.0791 26.1 258
  181.0642 4.7 46
  181.0869 22.6 224
  182.0607 11.6 115
  182.0958 6 59
  183.0416 3 29
  183.0641 4 39
  184.0532 3.6 35
  184.0773 1.4 13
  189.0664 3 29
  190.0652 2.5 24
  191.0725 4.6 45
  192.0799 5.1 50
  193.0863 2.1 20
  194.0572 1.8 17
  194.0941 4.8 47
  195.0669 1.2 11
  196.0756 14.2 140
  197.0562 2.4 23
  197.0812 3.6 35
  198.0919 1.1 10
  203.0707 1.8 17
  204.0802 2.2 21
  206.0598 1.5 14
  207.0681 1.6 15
  208.0756 2.6 25
  210.0538 2.5 24
  210.0871 2.3 22
  211.0602 2.3 22
  212.0708 1.3 12
  218.0933 1.5 14
  220.0725 1.3 12
  221.0877 1 9
  224.0709 1.8 17
  226.0834 1.1 10
  236.0659 1.2 11
  238.0825 1.9 18
//