ACCESSION: MSBNK-Athens_Univ-AU160202
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1602

CH$NAME: Oxycodone
CH$NAME: (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₁NO₄
CH$EXACT_MASS: 315.1470582
CH$SMILES: CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)OC
CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
CH$LINK: CAS 76-42-6
CH$LINK: CHEBI 7852
CH$LINK: KEGG D05312
CH$LINK: PUBCHEM CID:5284603
CH$LINK: INCHIKEY BRUQQQPBMZOVGD-XFKAJCMBSA-N
CH$LINK: CHEMSPIDER 4447649
CH$LINK: COMPTOX DTXSID5023407

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.717 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 316.1567
MS$FOCUSED_ION: PRECURSOR_M/Z 316.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-00kb-0095000000-83c78e9e15857145cc78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  187.0762 C12H11O2+ 1 187.0754 4.37
  241.0873 C18H11N+ 2 241.0886 -5.31
  241.111 C15H15NO2+ 1 241.1097 5.27
  242.1146 C14[13]CH15NO2+ 1 242.1136 4
  256.1347 C16H18NO2+ 1 256.1332 5.8
  257.1374 C15[13]CH18NO2+ 1 257.1371 1.22
  298.1461 C18H20NO3+ 1 298.1438 7.8
  299.1492 C17[13]CH20NO3+ 1 299.1477 5.19
  300.1517 C17[13]CH21NO3+ 1 300.1555 -12.54
  316.1568 C18H22NO4+ 1 316.1543 7.67
  317.1598 C17[13]CH22NO4+ 1 317.1582 4.84
  318.1625 C16[13]C2H22NO4+ 1 318.1616 2.75
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  187.0762 13168 11
  241.0873 6448 5
  241.111 47124 42
  242.1146 8912 7
  256.1347 44280 39
  257.1374 7084 6
  298.1461 1118480 999
  299.1492 165404 147
  300.1517 16068 14
  316.1568 695644 621
  317.1598 109744 98
  318.1625 12972 11
//