ACCESSION: MSBNK-BAFG-CSL23111018520
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-004r-8900000000-7d9e61894cb2106909e0
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  35.9982 0.5 13
  37.0062 2.3 60
  38.0142 1.6 42
  39.0225 9.2 242
  42.0321 1.4 36
  44.0486 0.6 15
  49.0062 0.9 23
  50.0143 11.8 311
  51.0224 22.6 595
  52.0305 1.5 39
  59.998 1.7 44
  61.0057 7.7 202
  62.0137 12.9 340
  63.0218 23.9 629
  64.0287 0.5 13
  65.0376 6.6 173
  73.0059 3 79
  74.0137 24.3 640
  75.0212 20.7 545
  76.0291 11.6 305
  77.0374 37.9 999
  78.0447 6.9 181
  79.0504 0.4 10
  80.048 0.4 10
  83.9981 0.4 10
  85.0062 2.9 76
  86.0132 8.4 221
  87.021 11.1 292
  88.0288 3.8 100
  89.037 28.5 751
  90.044 1 26
  91.0535 1.8 47
  92.046 0.4 10
  98.0135 6.8 179
  99.0217 4.6 121
  100.0289 2.7 71
  101.0363 6.7 176
  102.0444 18.3 482
  103.053 1.3 34
  105.0411 0.5 13
  110.0125 1.7 44
  111.0216 0.7 18
  113.0368 13.7 361
  114.034 0.9 23
  114.0448 2.8 73
  115.0528 27.4 722
  116.0466 1.7 44
  117.0545 0.9 23
  124.0279 0.6 15
  125.0372 5.1 134
  126.0451 35.2 927
  127.052 17.8 469
  128.0603 8 210
  129.0433 1.6 42
  130.0649 0.7 18
  137.0386 3 79
  138.0426 2.7 71
  139.0526 32.2 848
  140.0473 11 289
  141.0555 1.3 34
  141.072 0.7 18
  142.0646 0.9 23
  149.0372 1.1 28
  150.0453 11.4 300
  151.0526 10.3 271
  152.0598 12.7 334
  153.0584 13.2 347
  154.0639 3.9 102
  155.0587 1.6 42
  161.0401 0.6 15
  162.0425 1.6 42
  163.0521 7.1 187
  164.0546 3.6 94
  165.0635 1.9 50
  166.0641 6.9 181
  167.0703 4.3 113
  168.0812 1.4 36
  174.0455 0.4 10
  175.0572 0.5 13
  176.0618 1.2 31
  177.0555 0.8 21
  178.0667 0.7 18
  179.0581 0.6 15
  180.0814 0.6 15
  188.0509 0.5 13
  189.059 0.5 13
  190.0628 0.8 21
  191.0715 1.2 31
//