MassBank Record: AU160211

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Oxycodone; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

ACCESSION: AU160211
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; HILIC; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Water AC$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 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 427.2144 MS$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: splash10-03fu-0790000000-870877f736c713299363 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.054 C9H7+ 1 115.0542 -2.34 117.057 C8H7N+ 2 117.0573 -2.53 120.0797 C8H10N+ 2 120.0808 -8.97 127.0531 C10H7+ 1 127.0542 -8.62 128.0614 C10H8+ 1 128.0621 -5.4 129.0684 C10H9+ 1 129.0699 -11.49 131.0481 C9H7O+ 1 131.0491 -7.6 131.0723 C9H9N+ 2 131.073 -4.92 131.0845 C10H11+ 1 131.0855 -7.77 132.0561 C9H8O+ 1 132.057 -6.89 132.0802 C9H10N+ 2 132.0808 -4.24 133.0637 C9H9O+ 1 133.0648 -8.54 133.0859 C6H13O3+ 2 133.0859 0.15 137.0581 C8H9O2+ 1 137.0597 -11.49 139.0531 C11H7+ 1 139.0542 -8.38 141.0688 C11H9+ 1 141.0699 -7.43 142.0747 C11H10+ 1 142.0777 -21.27 143.0485 C10H7O+ 1 143.0491 -4.81 143.0836 C11H11+ 1 143.0855 -13.2 144.0559 C10H8O+ 1 144.057 -7.22 144.0794 C7H12O3+ 2 144.0781 8.72 145.0636 C10H9O+ 1 145.0648 -8.08 145.087 C7H13O3+ 2 145.0859 7.54 146.0357 C9H6O2+ 1 146.0362 -3.77 146.0706 C10H10O+ 1 146.0726 -13.66 147.042 C9H7O2+ 1 147.0441 -13.73 147.0662 C6H11O4+ 2 147.0652 6.75 147.0801 C10H11O+ 1 147.0804 -2.14 148.0512 C9H8O2+ 1 148.0519 -4.83 148.0746 C9H10NO+ 2 148.0757 -7.07 151.0741 C9H11O2+ 1 151.0754 -8.2 152.0611 C12H8+ 1 152.0621 -6.38 153.069 C12H9+ 1 153.0699 -5.97 154.0746 C12H10+ 1 154.0777 -20.38 155.0485 C11H7O+ 1 155.0491 -4.3 155.0731 C11H9N+ 2 155.073 1.22 155.084 C12H11+ 1 155.0855 -9.75 156.0561 C11H8O+ 1 156.057 -5.51 156.0833 C11H10N+ 1 156.0808 15.98 157.0635 C11H9O+ 1 157.0648 -8.02 157.088 C11H11N+ 2 157.0886 -4.07 158.0711 C11H10O+ 1 158.0726 -9.71 158.0949 C8H14O3+ 2 158.0937 7.12 159.0434 C10H7O2+ 1 159.0441 -4.19 159.0792 C11H11O+ 1 159.0804 -7.75 160.0507 C10H8O2+ 1 160.0519 -7.26 160.0751 C10H10NO+ 2 160.0757 -3.96 161.058 C10H9O2+ 1 161.0597 -10.53 161.0818 C7H13O4+ 2 161.0808 5.89 162.0645 C10H10O2+ 1 162.0675 -18.81 162.0895 C7H14O4+ 2 162.0887 5.08 163.0715 C10H11O2+ 1 163.0754 -23.36 165.0692 C13H9+ 1 165.0699 -4.03 166.0751 C13H10+ 1 166.0777 -15.45 167.0843 C13H11+ 1 167.0855 -7.14 168.0562 C12H8O+ 1 168.057 -4.36 168.08 C12H10N+ 2 168.0808 -4.42 169.0639 C12H9O+ 1 169.0648 -5.38 169.087 C9H13O3+ 2 169.0859 6.29 170.0715 C12H10O+ 1 170.0726 -6.57 170.0951 C12H12N+ 2 170.0964 -7.51 171.043 C11H7O2+ 1 171.0441 -6.44 171.079 C12H11O+ 1 171.0804 -8.61 171.1006 C9H15O3+ 2 171.1016 -5.6 172.0507 C11H8O2+ 1 172.0519 -6.88 172.0763 C11H10NO+ 2 172.0757 3.42 172.0853 C12H12O+ 1 172.0883 -17.22 173.0569 C11H9O2+ 1 173.0597 -16.24 173.0825 C11H11NO+ 2 173.0835 -5.64 174.0666 C11H10O2+ 1 174.0675 -5.08 174.0902 C11H12NO+ 2 174.0913 -6.29 175.0746 C11H11O2+ 1 175.0754 -4.34 176.0629 C14H8+ 1 176.0621 4.64 177.0703 C14H9+ 1 177.0699 2.22 178.0766 C14H10+ 1 178.0777 -6.13 179.0843 C14H11+ 1 179.0855 -6.72 180.0555 C13H8O+ 1 180.057 -8.17 180.0805 C13H10N+ 2 180.0808 -1.27 181.064 C13H9O+ 1 181.0648 -4.1 181.0879 C13H11N+ 2 181.0886 -3.87 182.0702 C13H10O+ 1 182.0726 -13.28 182.0945 C10H14O3+ 2 182.0937 3.98 183.0432 C12H7O2+ 1 183.0441 -4.8 183.0785 C13H11O+ 1 183.0804 -10.85 183.1021 C10H15O3+ 2 183.1016 2.85 184.0506 C12H8O2+ 1 184.0519 -6.9 184.0754 C12H10NO+ 2 184.0757 -1.36 184.0845 C13H12O+ 1 184.0883 -20.5 184.111 C13H14N+ 2 184.1121 -5.84 185.058 C12H9O2+ 1 185.0597 -9.03 185.0812 C9H13O4+ 2 185.0808 1.82 185.0943 C13H13O+ 1 185.0961 -9.66 185.1178 C10H17O3+ 2 185.1172 3.3 186.0658 C12H10O2+ 1 186.0675 -9.13 186.0908 C12H12NO+ 2 186.0913 -2.87 187.0749 C12H11O2+ 1 187.0754 -2.4 187.1108 C13H15O+ 1 187.1117 -5.27 188.0717 C11H10NO2+ 1 188.0706 5.97 189.0709 C15H9+ 1 189.0699 5.61 189.0897 C12H13O2+ 1 189.091 -6.83 191.0867 C15H11+ 1 191.0855 6.02 193.0634 C14H9O+ 1 193.0648 -7.12 193.0871 C11H13O3+ 2 193.0859 6.03 194.0707 C14H10O+ 1 194.0726 -9.86 194.0953 C14H12N+ 2 194.0964 -5.98 195.0789 C14H11O+ 1 195.0804 -7.96 195.1017 C11H15O3+ 2 195.1016 0.81 196.0498 C13H8O2+ 1 196.0519 -10.63 196.0764 C13H10NO+ 2 196.0757 3.77 196.084 C14H12O+ 1 196.0883 -21.71 196.1109 C14H14N+ 2 196.1121 -6.09 197.0583 C13H9O2+ 1 197.0597 -7.02 197.0826 C13H11NO+ 2 197.0835 -4.63 197.1172 C11H17O3+ 2 197.1172 -0.23 198.0667 C13H10O2+ 1 198.0675 -4.28 198.0904 C13H12NO+ 2 198.0913 -4.64 199.0744 C13H11O2+ 1 199.0754 -4.69 199.095 C10H15O4+ 2 199.0965 -7.32 200.0793 C13H12O2+ 1 200.0832 -19.6 200.1052 C10H16O4+ 2 200.1043 4.56 201.0888 C13H13O2+ 1 201.091 -11.08 202.0853 C12H12NO2+ 1 202.0863 -4.56 203.0906 C12H13NO2+ 1 203.0941 -16.93 205.0644 C15H9O+ 1 205.0648 -2.01 205.0876 C15H11N+ 2 205.0886 -4.65 206.0716 C15H10O+ 1 206.0726 -5.12 207.0798 C15H11O+ 1 207.0804 -3.29 208.0767 C14H10NO+ 2 208.0757 4.93 208.1106 C12H16O3+ 2 208.1094 5.94 209.0593 C14H9O2+ 1 209.0597 -1.76 209.082 C11H13O4+ 2 209.0808 5.59 209.1162 C12H17O3+ 2 209.1172 -4.77 210.0666 C14H10O2+ 1 210.0675 -4.48 210.0906 C14H12NO+ 2 210.0913 -3.7 210.1274 C15H16N+ 2 210.1277 -1.44 211.0726 C14H11O2+ 1 211.0754 -12.92 211.0977 C11H15O4+ 2 211.0965 5.52 212.1065 C14H14NO+ 2 212.107 -2.27 213.0894 C14H13O2+ 1 213.091 -7.37 213.1125 C11H17O4+ 2 213.1121 1.65 214.064 C16H8N+ 2 214.0651 -5.34 214.0863 C13H12NO2+ 1 214.0863 0.02 214.1167 C11H18O4+ 1 214.12 -15.26 215.105 C14H15O2+ 1 215.1067 -7.71 218.095 C13H14O3+ 2 218.0937 5.9 220.1115 C16H14N+ 2 220.1121 -2.52 221.0826 C15H11NO+ 2 221.0835 -4.01 221.1178 C13H17O3+ 2 221.1172 2.45 222.0904 C15H12NO+ 2 222.0913 -4.09 223.0751 C15H11O2+ 1 223.0754 -1.07 223.0968 C12H15O4+ 2 223.0965 1.19 224.082 C15H12O2+ 1 224.0832 -5.33 224.106 C15H14NO+ 2 224.107 -4.64 225.0879 C15H13O2+ 1 225.091 -13.61 225.1133 C12H17O4+ 2 225.1121 5.09 226.0858 C14H12NO2+ 1 226.0863 -2.15 226.1212 C12H18O4+ 2 226.12 5.67 227.0678 C14H11O3+ 2 227.0703 -10.74 227.0908 C14H13NO2+ 2 227.0941 -14.51 227.1281 C12H19O4+ 2 227.1278 1.17 228.1005 C14H14NO2+ 1 228.1019 -6.08 228.1374 C15H18NO+ 2 228.1383 -3.83 229.0842 C14H13O3+ 2 229.0859 -7.32 229.1047 C18H13+ 2 229.1012 15.31 230.1171 C14H16NO2+ 1 230.1176 -2.18 234.0673 C16H10O2+ 1 234.0675 -1.14 234.0905 C16H12NO+ 2 234.0913 -3.42 235.0723 C16H11O2+ 1 235.0754 -12.91 235.0924 C13H15O4+ 1 235.0965 -17.4 236.0701 C15H10NO2+ 1 236.0706 -2.28 236.1055 C13H16O4+ 2 236.1043 5.07 237.0525 C15H9O3+ 2 237.0546 -9.06 237.0852 C16H13O2+ 1 237.091 -24.46 237.1133 C13H17O4+ 2 237.1121 4.86 238.0863 C15H12NO2+ 1 238.0863 0 238.1217 C16H16NO+ 2 238.1226 -4.12 239.069 C15H11O3+ 2 239.0703 -5.16 239.0934 C15H13NO2+ 1 239.0941 -2.8 239.127 C13H19O4+ 2 239.1278 -3.45 240.101 C15H14NO2+ 1 240.1019 -3.82 241.109 C15H15NO2+ 1 241.1097 -2.99 242.1131 C15H16NO2+ 1 242.1176 -18.33 243.1196 C15H17NO2+ 1 243.1254 -23.63 247.0978 C14H15O4+ 2 247.0965 5.29 248.1061 C17H14NO+ 2 248.107 -3.65 249.1144 C17H15NO+ 2 249.1148 -1.74 250.0853 C16H12NO2+ 1 250.0863 -3.81 250.1199 C14H18O4+ 2 250.12 -0.29 251.0909 C16H13NO2+ 1 251.0941 -12.48 252.0772 C16H12O3+ 1 252.0781 -3.45 252.1014 C16H14NO2+ 1 252.1019 -2.17 253.0742 C15H11NO3+ 1 253.0733 3.34 253.1063 C16H15NO2+ 1 253.1097 -13.5 254.0806 C15H12NO3+ 1 254.0812 -2.35 254.1171 C16H16NO2+ 1 254.1176 -1.96 255.0877 C15H13NO3+ 1 255.089 -5.26 255.1228 C16H17NO2+ 1 255.1254 -10.14 256.1323 C16H18NO2+ 1 256.1332 -3.48 257.1362 C16H19NO2+ 1 257.141 -18.91 264.101 C17H14NO2+ 1 264.1019 -3.26 265.109 C17H15NO2+ 1 265.1097 -2.85 266.1169 C17H16NO2+ 1 266.1176 -2.42 267.1208 C17H17NO2+ 1 267.1254 -17.27 268.0955 C16H14NO3+ 1 268.0968 -4.95 268.1294 C17H18NO2+ 1 268.1332 -14.33 269.1029 C16H15NO3+ 1 269.1046 -6.54 270.1122 C16H16NO3+ 1 270.1125 -0.95 270.1465 C17H20NO2+ 1 270.1489 -8.85 280.1328 C18H18NO2+ 1 280.1332 -1.61 282.1116 C17H16NO3+ 1 282.1125 -2.91 283.1188 C17H17NO3+ 1 283.1203 -5.33 298.1436 C18H20NO3+ 1 298.1438 -0.73 299.1444 C18H21NO3+ 1 299.1516 -23.92 PK$NUM_PEAK: 213 PK$PEAK: m/z int. rel.int. 115.054 6664 44 117.057 1384 9 120.0797 772 5 127.0531 1708 11 128.0614 8276 55 129.0684 6332 42 131.0481 13248 88 131.0723 824 5 131.0845 2356 15 132.0561 9040 60 132.0802 9436 62 133.0637 2820 18 133.0859 1988 13 137.0581 1528 10 139.0531 1520 10 141.0688 11876 79 142.0747 2700 17 143.0485 2536 16 143.0836 1084 7 144.0559 7996 53 144.0794 1780 11 145.0636 4512 30 145.087 764 5 146.0357 3120 20 146.0706 1676 11 147.042 960 6 147.0662 848 5 147.0801 840 5 148.0512 1080 7 148.0746 1972 13 151.0741 1404 9 152.0611 11080 73 153.069 23948 159 154.0746 5108 34 155.0485 3916 26 155.0731 1956 13 155.084 5032 33 156.0561 2808 18 156.0833 1404 9 157.0635 4316 28 157.088 1164 7 158.0711 5348 35 158.0949 1284 8 159.0434 8112 54 159.0792 13648 90 160.0507 14516 96 160.0751 7176 47 161.058 6172 41 161.0818 3412 22 162.0645 1576 10 162.0895 892 5 163.0715 788 5 165.0692 10880 72 166.0751 4136 27 167.0843 8792 58 168.0562 4648 30 168.08 6732 44 169.0639 10928 72 169.087 5928 39 170.0715 6544 43 170.0951 6692 44 171.043 2432 16 171.079 10792 71 171.1006 1332 8 172.0507 8132 54 172.0763 3016 20 172.0853 4948 32 173.0569 2296 15 173.0825 3308 22 174.0666 3484 23 174.0902 6092 40 175.0746 58872 392 176.0629 844 5 177.0703 1364 9 178.0766 4088 27 179.0843 5376 35 180.0555 1392 9 180.0805 3820 25 181.064 24236 161 181.0879 20124 134 182.0702 9992 66 182.0945 7856 52 183.0432 4256 28 183.0785 7720 51 183.1021 2680 17 184.0506 8508 56 184.0754 3520 23 184.0845 2708 18 184.111 8512 56 185.058 6520 43 185.0812 1496 9 185.0943 2812 18 185.1178 1852 12 186.0658 3504 23 186.0908 1360 9 187.0749 13804 92 187.1108 1332 8 188.0717 4056 27 189.0709 1260 8 189.0897 1796 11 191.0867 1052 7 193.0634 3264 21 193.0871 908 6 194.0707 2488 16 194.0953 5596 37 195.0789 7788 51 195.1017 3292 21 196.0498 2324 15 196.0764 5980 39 196.084 6336 42 196.1109 7364 49 197.0583 5736 38 197.0826 13452 89 197.1172 1588 10 198.0667 11328 75 198.0904 32448 216 199.0744 35820 238 199.095 4588 30 200.0793 6132 40 200.1052 1376 9 201.0888 2644 17 202.0853 8888 59 203.0906 2764 18 205.0644 848 5 205.0876 1052 7 206.0716 1092 7 207.0798 3444 22 208.0767 2856 19 208.1106 1588 10 209.0593 3908 26 209.082 5232 34 209.1162 1080 7 210.0666 9292 61 210.0906 14792 98 210.1274 1292 8 211.0726 6876 45 211.0977 7208 48 212.1065 149884 999 213.0894 14232 94 213.1125 45608 303 214.064 1088 7 214.0863 5484 36 214.1167 5828 38 215.105 4560 30 218.095 1136 7 220.1115 2732 18 221.0826 4888 32 221.1178 1020 6 222.0904 7028 46 223.0751 2852 19 223.0968 4604 30 224.082 3748 24 224.106 14128 94 225.0879 10632 70 225.1133 6864 45 226.0858 81812 545 226.1212 4268 28 227.0678 1404 9 227.0908 15944 106 227.1281 1748 11 228.1005 10440 69 228.1374 4308 28 229.0842 1032 6 229.1047 1644 10 230.1171 1860 12 234.0673 884 5 234.0905 2556 17 235.0723 1252 8 235.0924 848 5 236.0701 988 6 236.1055 2552 17 237.0525 852 5 237.0852 1196 7 237.1133 1536 10 238.0863 3952 26 238.1217 6196 41 239.069 1912 12 239.0934 8548 56 239.127 1532 10 240.101 50212 334 241.109 117040 780 242.1131 22000 146 243.1196 3016 20 247.0978 996 6 248.1061 2876 19 249.1144 1452 9 250.0853 2788 18 250.1199 784 5 251.0909 1172 7 252.0772 1680 11 252.1014 1880 12 253.0742 1172 7 253.1063 772 5 254.0806 5424 36 254.1171 13432 89 255.0877 3304 22 255.1228 4520 30 256.1323 19080 127 257.1362 3268 21 264.101 4660 31 265.109 3852 25 266.1169 7964 53 267.1208 1716 11 268.0955 6708 44 268.1294 848 5 269.1029 2316 15 270.1122 4000 26 270.1465 1552 10 280.1328 1080 7 282.1116 6088 40 283.1188 3296 21 298.1436 4124 27 299.1444 824 5 //