MassBank Record: AU160203

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Oxycodone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU160203
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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 3.770 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$FOCUSED_ION: BASE_PEAK 316.1568 MS$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: splash10-0002-0090000000-ad908ecfa38c7efce138 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 161.0845 C10H11NO+ 2 161.0835 6.27 175.0763 C11H11O2+ 1 175.0754 5.23 181.0657 C13H9O+ 1 181.0648 5.03 187.0764 C12H11O2+ 1 187.0754 5.8 188.0796 C11[13]CH11O2+ 1 188.0793 1.93 189.0916 C12H13O2+ 1 189.091 2.93 195.0809 C14H11O+ 1 195.0804 2.23 197.0608 C13H9O2+ 1 197.0597 5.44 199.0762 C13H11O2+ 1 199.0754 4.06 201.0918 C13H13O2+ 1 201.091 3.79 202.0881 C12H12NO2+ 1 202.0863 8.92 203.0938 C12H13NO2+ 1 203.0941 -1.55 212.1085 C14H14NO+ 2 212.107 7.09 213.0922 C14H13O2+ 1 213.091 5.68 213.1151 C14H15NO+ 2 213.1148 1.51 214.0957 C13[13]CH13O2+ 1 214.0949 3.82 215.1079 C14H15O2+ 1 215.1067 5.93 224.108 C15H14NO+ 2 224.107 4.62 225.0924 C15H13O2+ 1 225.091 6.18 225.1129 C14[13]CH14NO+ 1 225.1109 8.96 226.089 C14H12NO2+ 1 226.0863 12.23 227.1072 C15H15O2+ 1 227.1067 2.48 228.1038 C14H14NO2+ 1 228.1019 8.25 228.1392 C15H18NO+ 2 228.1383 4.04 229.0876 C17H11N+ 2 229.0886 -4.36 239.1078 C16H15O2+ 1 239.1067 4.57 240.1035 C15H14NO2+ 1 240.1019 6.84 241.0873 C18H11N+ 2 241.0886 -5.33 241.1116 C15H15NO2+ 1 241.1097 7.78 242.0919 C17[13]CH11N+ 1 242.0925 -2.53 242.1152 C15H16NO2+ 1 242.1176 -9.81 243.1227 C14[13]CH16NO2+ 1 243.1215 5.14 252.1035 C16H14NO2+ 1 252.1019 6.25 254.119 C16H16NO2+ 1 254.1176 5.68 255.1029 C16H15O3+ 1 255.1016 5.02 255.1259 C16H17NO2+ 1 255.1254 2.13 256.1352 C16H18NO2+ 1 256.1332 7.95 257.1381 C15[13]CH18NO2+ 1 257.1371 3.72 266.1194 C17H16NO2+ 1 266.1176 6.79 267.104 C17H15O3+ 1 267.1016 8.92 269.1064 C16H15NO3+ 1 269.1046 6.37 270.1141 C16H16NO3+ 1 270.1125 5.95 270.1503 C17H20NO2+ 1 270.1489 5.5 280.1347 C18H18NO2+ 1 280.1332 5.38 283.1222 C17H17NO3+ 1 283.1203 6.9 298.1462 C18H20NO3+ 1 298.1438 8.28 299.1494 C18H21NO3+ 1 299.1516 -7.5 300.1526 C17[13]CH21NO3+ 1 300.1555 -9.59 316.1567 C18H22NO4+ 1 316.1543 7.6 317.1595 C17[13]CH22NO4+ 1 317.1582 3.94 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 161.0845 7372 9 175.0763 26480 35 181.0657 15252 20 187.0764 59812 79 188.0796 6564 8 189.0916 7332 9 195.0809 5936 7 197.0608 7968 10 199.0762 16196 21 201.0918 4900 6 202.0881 12848 17 203.0938 5424 7 212.1085 7140 9 213.0922 27952 37 213.1151 4908 6 214.0957 4372 5 215.1079 5372 7 224.108 20004 26 225.0924 11360 15 225.1129 4964 6 226.089 6124 8 227.1072 7340 9 228.1038 5924 7 228.1392 7392 9 229.0876 6784 9 239.1078 7348 9 240.1035 9376 12 241.0873 30252 40 241.1116 231888 310 242.0919 6264 8 242.1152 38564 51 243.1227 5292 7 252.1035 8180 10 254.119 5336 7 255.1029 9904 13 255.1259 5204 6 256.1352 232652 311 257.1381 33788 45 266.1194 7732 10 267.104 4600 6 269.1064 4924 6 270.1141 10172 13 270.1503 11504 15 280.1347 12192 16 283.1222 10652 14 298.1462 747044 999 299.1494 102304 136 300.1526 10996 14 316.1567 45944 61 317.1595 8504 11 //