MassBank Record: AU160209

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Oxycodone; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU160209
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.230 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01 formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 282.1595 MS$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: splash10-0002-0090000000-15a3b83ffb65d261220d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 161.0826 C10H11NO+ 2 161.0835 -5.64 175.0744 C11H11O2+ 1 175.0754 -5.6 181.0639 C13H9O+ 1 181.0648 -5.07 187.0746 C12H11O2+ 1 187.0754 -4.18 188.0773 C11[13]CH11O2+ 1 188.0793 -10.27 189.09 C12H13O2+ 1 189.091 -5.54 195.0804 C14H11O+ 1 195.0804 -0.37 197.0587 C13H9O2+ 1 197.0597 -5.04 199.0745 C13H11O2+ 1 199.0754 -4.15 201.0903 C13H13O2+ 1 201.091 -3.64 202.0858 C12H12NO2+ 1 202.0863 -2.32 203.0922 C12H13NO2+ 1 203.0941 -9.22 212.1062 C14H14NO+ 2 212.107 -3.63 213.0901 C14H13O2+ 1 213.091 -4.08 213.1139 C14H15NO+ 2 213.1148 -4.28 214.0947 C13[13]CH13O2+ 1 214.0949 -0.8 215.1053 C14H15O2+ 1 215.1067 -6.16 224.1065 C15H14NO+ 2 224.107 -2.04 225.0896 C15H13O2+ 1 225.091 -6.22 225.1113 C14[13]CH14NO+ 1 225.1109 1.81 226.086 C14H12NO2+ 1 226.0863 -1.32 227.1047 C15H15O2+ 1 227.1067 -8.54 228.1023 C14H14NO2+ 1 228.1019 1.86 228.1379 C15H18NO+ 2 228.1383 -1.63 229.0845 C14H13O3+ 2 229.0859 -6.04 238.1206 C13H18O4+ 2 238.12 2.62 239.1054 C16H15O2+ 1 239.1067 -5.35 240.1014 C15H14NO2+ 1 240.1019 -2.26 241.0846 C15H13O3+ 2 241.0859 -5.29 241.1093 C15H15NO2+ 1 241.1097 -1.88 242.0894 C14[13]CH13O3+ 1 242.0898 -1.94 242.1129 C15H16NO2+ 1 242.1176 -19.15 243.1219 C14[13]CH16NO2+ 1 243.1215 2.01 248.1058 C17H14NO+ 2 248.107 -4.97 249.1126 C14H17O4+ 2 249.1121 1.76 252.1013 C16H14NO2+ 1 252.1019 -2.24 254.1174 C16H16NO2+ 1 254.1176 -0.67 255.1006 C16H15O3+ 1 255.1016 -3.72 255.1227 C16H17NO2+ 1 255.1254 -10.33 256.1326 C16H18NO2+ 1 256.1332 -2.25 257.1357 C15[13]CH18NO2+ 1 257.1371 -5.49 266.1164 C17H16NO2+ 1 266.1176 -4.35 267.1007 C17H15O3+ 1 267.1016 -3.24 268.0975 C16H14NO3+ 1 268.0968 2.5 269.1037 C16H15NO3+ 1 269.1046 -3.41 270.1117 C16H16NO3+ 1 270.1125 -2.86 270.1478 C17H20NO2+ 1 270.1489 -3.83 280.1321 C18H18NO2+ 1 280.1332 -3.98 283.1197 C17H17NO3+ 1 283.1203 -2.2 298.1435 C18H20NO3+ 1 298.1438 -0.97 299.1466 C17[13]CH20NO3+ 1 299.1477 -3.68 316.1538 C18H22NO4+ 1 316.1543 -1.59 317.1572 C17[13]CH22NO4+ 1 317.1582 -3.29 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 161.0826 9080 12 175.0744 28384 38 181.0639 17840 23 187.0746 65820 88 188.0773 8252 11 189.09 8216 11 195.0804 5596 7 197.0587 9780 13 199.0745 18308 24 201.0903 3728 5 202.0858 13252 17 203.0922 4828 6 212.1062 7932 10 213.0901 29996 40 213.1139 5568 7 214.0947 4704 6 215.1053 5624 7 224.1065 20672 27 225.0896 11824 15 225.1113 4752 6 226.086 6388 8 227.1047 8768 11 228.1023 6436 8 228.1379 6820 9 229.0845 7036 9 238.1206 4152 5 239.1054 6100 8 240.1014 8544 11 241.0846 32696 43 241.1093 258692 347 242.0894 6244 8 242.1129 41612 55 243.1219 6952 9 248.1058 3840 5 249.1126 4048 5 252.1013 8140 10 254.1174 5316 7 255.1006 9100 12 255.1227 5276 7 256.1326 244364 328 257.1357 34552 46 266.1164 8200 11 267.1007 4956 6 268.0975 3956 5 269.1037 5308 7 270.1117 10608 14 270.1478 12008 16 280.1321 13892 18 283.1197 10824 14 298.1435 743492 999 299.1466 124144 166 316.1538 48456 65 317.1572 10152 13 //