MassBank Record: AU160204

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Oxycodone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU160204
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 3.699 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: splash10-0006-0390000000-88d302b8770cb7121937 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0548 C9H7+ 1 115.0542 4.61 128.0625 C10H8+ 1 128.0621 3.57 129.0704 C10H9+ 1 129.0699 4.02 131.0495 C9H7O+ 1 131.0491 2.75 131.0855 C10H11+ 1 131.0855 -0.23 132.0574 C9H8O+ 1 132.057 3.34 132.0809 C9H10N+ 2 132.0808 0.7 133.0656 C9H9O+ 1 133.0648 5.92 133.0881 C9H11N+ 2 133.0886 -3.54 137.0606 C8H9O2+ 1 137.0597 6.82 141.0701 C11H9+ 1 141.0699 1.44 143.0495 C10H7O+ 1 143.0491 2.68 144.0579 C10H8O+ 1 144.057 6.41 145.0652 C10H9O+ 1 145.0648 2.94 148.0754 C9H10NO+ 2 148.0757 -1.64 151.0761 C9H11O2+ 1 151.0754 4.67 152.0625 C12H8+ 1 152.0621 3.2 153.0701 C12H9+ 1 153.0699 1.66 154.0758 C11[13]CH9+ 1 154.0738 13.34 155.0861 C12H11+ 1 155.0855 3.82 157.0654 C11H9O+ 1 157.0648 3.94 158.073 C11H10O+ 1 158.0726 2.36 159.0448 C10H7O2+ 1 159.0441 4.46 159.0808 C11H11O+ 1 159.0804 2.31 160.0517 C10H8O2+ 1 160.0519 -1.27 160.0773 C10H10NO+ 1 160.0757 10.32 161.06 C10H9O2+ 1 161.0597 1.97 161.0841 C10H11NO+ 2 161.0835 3.67 165.0707 C13H9+ 1 165.0699 4.73 166.0774 C13H10+ 1 166.0777 -2.06 167.0854 C13H11+ 1 167.0855 -0.66 168.0574 C12H8O+ 1 168.057 2.76 169.0655 C12H9O+ 1 169.0648 4.11 170.0712 C12H10O+ 1 170.0726 -8.31 171.081 C12H11O+ 1 171.0804 3.19 172.0525 C11H8O2+ 1 172.0519 3.44 172.0855 C12H12O+ 1 172.0883 -15.93 173.0845 C11H11NO+ 2 173.0835 5.66 174.0683 C11H10O2+ 1 174.0675 4.47 174.092 C11H12NO+ 2 174.0913 3.87 175.0761 C11H11O2+ 1 175.0754 4.11 176.0791 C10[13]CH11O2+ 1 176.0793 -0.72 178.078 C14H10+ 1 178.0777 1.53 179.086 C14H11+ 1 179.0855 2.89 181.0656 C13H9O+ 1 181.0648 4.53 181.0892 C13H11N+ 2 181.0886 3.25 182.0709 C12[13]CH9O+ 1 182.0687 12.22 182.0968 C13H12N+ 2 182.0964 1.94 183.0802 C13H11O+ 1 183.0804 -1.13 184.0525 C12H8O2+ 1 184.0519 3.54 184.0866 C13H12O+ 1 184.0883 -8.96 184.1124 C13H14N+ 2 184.1121 1.89 185.0601 C12H9O2+ 1 185.0597 2.09 185.0968 C13H13O+ 1 185.0961 3.85 186.0685 C12H10O2+ 1 186.0675 5.27 187.0761 C12H11O2+ 1 187.0754 3.88 188.0783 C11[13]CH11O2+ 1 188.0793 -5.19 189.0918 C12H13O2+ 1 189.091 4.1 193.0661 C14H9O+ 1 193.0648 6.91 194.0721 C14H10O+ 1 194.0726 -2.49 194.0973 C14H12N+ 2 194.0964 4.7 195.0815 C14H11O+ 1 195.0804 5.41 196.0868 C14H12O+ 1 196.0883 -7.64 196.113 C14H14N+ 2 196.1121 4.87 197.0607 C13H9O2+ 1 197.0597 4.82 197.0934 C14H13O+ 1 197.0961 -13.71 197.1182 C11H17O3+ 2 197.1172 5.13 198.0684 C13H10O2+ 1 198.0675 4.5 198.0922 C13H12NO+ 2 198.0913 4.39 199.0762 C13H11O2+ 1 199.0754 4.33 200.0811 C12[13]CH11O2+ 1 200.0793 9.21 201.0913 C13H13O2+ 1 201.091 1.44 202.0873 C12H12NO2+ 1 202.0863 5.4 203.0942 C12H13NO2+ 1 203.0941 0.63 207.0807 C15H11O+ 1 207.0804 1.36 208.0878 C15H12O+ 1 208.0883 -2.14 209.0603 C14H9O2+ 1 209.0597 2.84 209.0858 C14H11NO+ 2 209.0835 11.15 210.0684 C14H10O2+ 1 210.0675 4.29 210.0921 C14H12NO+ 2 210.0913 3.52 211.0756 C14H11O2+ 1 211.0754 1 211.0984 C14H13NO+ 2 211.0992 -3.5 212.0828 C14H12O2+ 1 212.0832 -1.61 212.1084 C14H14NO+ 2 212.107 6.74 213.0918 C14H13O2+ 1 213.091 3.52 213.1152 C14H15NO+ 2 213.1148 1.72 214.0947 C13[13]CH13O2+ 1 214.0949 -0.81 214.1193 C13[13]CH15NO+ 1 214.1187 2.61 215.1077 C14H15O2+ 1 215.1067 5.06 216.1075 C13[13]CH15O2+ 1 216.1106 -14.18 217.0862 C13H13O3+ 2 217.0859 1.4 220.1145 C16H14N+ 2 220.1121 11.12 221.0856 C15H11NO+ 2 221.0835 9.32 222.0921 C15H12NO+ 2 222.0913 3.41 223.0768 C15H11O2+ 1 223.0754 6.4 223.0992 C15H13NO+ 2 223.0992 0.37 224.0828 C15H12O2+ 1 224.0832 -1.9 224.108 C15H14NO+ 2 224.107 4.36 225.0917 C15H13O2+ 1 225.091 2.94 225.1146 C15H15NO+ 2 225.1148 -0.82 226.0626 C14H10O3+ 2 226.0624 0.66 226.0878 C14H12NO2+ 1 226.0863 6.7 226.122 C15H16NO+ 2 226.1226 -2.76 227.0946 C14H13NO2+ 1 227.0941 2.42 227.1051 C15H15O2+ 1 227.1067 -6.99 227.1296 C15H17NO+ 2 227.1305 -3.87 228.1033 C14H14NO2+ 1 228.1019 5.99 228.1398 C15H18NO+ 2 228.1383 6.66 229.0868 C14H13O3+ 2 229.0859 4 229.1057 C13[13]CH14NO2+ 1 229.1058 -0.32 229.1413 C14[13]CH18NO+ 1 229.1422 -3.85 230.1181 C14H16NO2+ 1 230.1176 2.5 235.0766 C16H11O2+ 1 235.0754 5.46 237.0932 C16H13O2+ 1 237.091 9.06 238.0888 C15H12NO2+ 1 238.0863 10.55 238.1238 C16H16NO+ 2 238.1226 4.84 239.0722 C18H9N+ 2 239.073 -3.15 239.106 C16H15O2+ 1 239.1067 -2.72 239.1266 C13H19O4+ 2 239.1278 -4.9 240.1035 C15H14NO2+ 1 240.1019 6.54 241.0864 C15H13O3+ 2 241.0859 2.16 241.1111 C15H15NO2+ 1 241.1097 5.86 242.1156 C15H16NO2+ 1 242.1176 -8.28 243.1223 C14[13]CH16NO2+ 1 243.1215 3.27 248.1077 C17H14NO+ 2 248.107 2.86 249.1148 C17H15NO+ 2 249.1148 0.01 250.0861 C16H12NO2+ 1 250.0863 -0.44 251.097 C16H13NO2+ 1 251.0941 11.64 252.0794 C16H12O3+ 1 252.0781 4.99 252.1031 C16H14NO2+ 1 252.1019 4.78 254.0832 C15H12NO3+ 1 254.0812 8 254.1194 C16H16NO2+ 1 254.1176 7.09 255.1012 C16H15O3+ 1 255.1016 -1.29 255.1259 C16H17NO2+ 1 255.1254 2.1 256.1347 C16H18NO2+ 1 256.1332 5.87 257.1376 C15[13]CH18NO2+ 1 257.1371 1.96 258.1392 C15[13]CH19NO2+ 1 258.1449 -22.08 264.103 C17H14NO2+ 1 264.1019 4 265.1112 C17H15NO2+ 1 265.1097 5.43 266.1186 C17H16NO2+ 1 266.1176 4.09 267.103 C17H15O3+ 1 267.1016 5.46 267.1223 C17H17NO2+ 1 267.1254 -11.64 268.0989 C16H14NO3+ 1 268.0968 7.64 269.1052 C16H15NO3+ 1 269.1046 2.16 270.1138 C16H16NO3+ 1 270.1125 4.81 270.15 C17H20NO2+ 1 270.1489 4.39 271.1165 C15[13]CH16NO3+ 1 271.1164 0.46 280.1355 C18H18NO2+ 1 280.1332 8.29 281.1368 C17[13]CH18NO2+ 1 281.1371 -0.97 282.1139 C17H16NO3+ 1 282.1125 5.21 283.1214 C17H17NO3+ 1 283.1203 3.98 298.1454 C18H20NO3+ 1 298.1438 5.6 299.1487 C17[13]CH20NO3+ 1 299.1477 3.35 316.1565 C18H22NO4+ 1 316.1543 6.7 PK$NUM_PEAK: 154 PK$PEAK: m/z int. rel.int. 115.0548 2752 8 128.0625 2280 7 129.0704 3584 11 131.0495 5356 16 131.0855 2332 7 132.0574 3080 9 132.0809 5472 17 133.0656 2092 6 133.0881 2552 8 137.0606 2728 8 141.0701 5256 16 143.0495 2500 7 144.0579 3328 10 145.0652 2552 8 148.0754 2212 6 151.0761 1644 5 152.0625 3464 10 153.0701 13272 41 154.0758 1884 5 155.0861 3408 10 157.0654 3996 12 158.073 2244 7 159.0448 4876 15 159.0808 10912 34 160.0517 5336 16 160.0773 4148 13 161.06 8004 25 161.0841 7480 23 165.0707 4756 14 166.0774 1764 5 167.0854 5404 17 168.0574 1952 6 169.0655 6684 21 170.0712 3780 11 171.081 6192 19 172.0525 4860 15 172.0855 2960 9 173.0845 2468 7 174.0683 3676 11 174.092 6088 19 175.0761 60252 189 176.0791 7796 24 178.078 1724 5 179.086 4488 14 181.0656 34704 109 181.0892 4396 13 182.0709 6508 20 182.0968 3304 10 183.0802 6268 19 184.0525 3120 9 184.0866 2000 6 184.1124 2552 8 185.0601 3632 11 185.0968 3180 10 186.0685 3044 9 187.0761 47784 150 188.0783 5784 18 189.0918 5668 17 193.0661 2764 8 194.0721 1824 5 194.0973 1640 5 195.0815 9724 30 196.0868 5080 16 196.113 6180 19 197.0607 7636 24 197.0934 3368 10 197.1182 1744 5 198.0684 6968 21 198.0922 9504 29 199.0762 39924 125 200.0811 7104 22 201.0913 5568 17 202.0873 19100 60 203.0942 7084 22 207.0807 4264 13 208.0878 2804 8 209.0603 2248 7 209.0858 2748 8 210.0684 5196 16 210.0921 7892 24 211.0756 5372 16 211.0984 4312 13 212.0828 4548 14 212.1084 64092 202 213.0918 32972 103 213.1152 38208 120 214.0947 6012 18 214.1193 4500 14 215.1077 10480 33 216.1075 1992 6 217.0862 2368 7 220.1145 1956 6 221.0856 5092 16 222.0921 3176 10 223.0768 2696 8 223.0992 4380 13 224.0828 4548 14 224.108 21384 67 225.0917 22152 69 225.1146 8808 27 226.0626 1940 6 226.0878 34492 108 226.122 3040 9 227.0946 10924 34 227.1051 10700 33 227.1296 2844 8 228.1033 13536 42 228.1398 10944 34 229.0868 3424 10 229.1057 2624 8 229.1413 2360 7 230.1181 1632 5 235.0766 2012 6 237.0932 1676 5 238.0888 1592 5 238.1238 5232 16 239.0722 2392 7 239.106 8368 26 239.1266 1940 6 240.1035 32248 101 241.0864 18292 57 241.1111 316904 999 242.1156 45508 143 243.1223 6744 21 248.1077 3516 11 249.1148 5028 15 250.0861 1716 5 251.097 1604 5 252.0794 1816 5 252.1031 6528 20 254.0832 3304 10 254.1194 15244 48 255.1012 6660 20 255.1259 9252 29 256.1347 138432 436 257.1376 21200 66 258.1392 2052 6 264.103 2500 7 265.1112 6068 19 266.1186 13120 41 267.103 2688 8 267.1223 4132 13 268.0989 6680 21 269.1052 5648 17 270.1138 11272 35 270.15 7208 22 271.1165 2232 7 280.1355 5440 17 281.1368 1816 5 282.1139 7784 24 283.1214 8968 28 298.1454 85988 271 299.1487 15224 47 316.1565 1952 6 //