MassBank Record: AU160202

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Oxycodone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: 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 //