MassBank Record: AU160205

Home Search Record Index Data Privacy Imprint


Oxycodone; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU160205
RECORD_TITLE: Oxycodone; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 3.733 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$FOCUSED_ION: BASE_PEAK 316.1572 MS$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-0790000000-4af50b834ee854320001 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0552 C9H7+ 1 115.0542 8.15 116.0612 C9H8+ 1 116.0621 -7.32 117.0587 C8H7N+ 1 117.0573 11.98 118.0665 C8H8N+ 1 118.0651 11.53 120.0812 C8H10N+ 1 120.0808 3.83 127.0556 C10H7+ 1 127.0542 10.51 128.063 C10H8+ 1 128.0621 7.39 129.0699 C10H9+ 1 129.0699 0.14 130.0421 C9H6O+ 1 130.0413 5.66 130.0761 C9[13]CH9+ 1 130.0738 17.61 131.0497 C9H7O+ 1 131.0491 4.52 131.0742 C9H9N+ 1 131.073 9.61 131.0863 C10H11+ 1 131.0855 5.63 132.0574 C9H8O+ 1 132.057 3.6 132.0811 C9H10N+ 2 132.0808 2.47 133.0644 C9H9O+ 1 133.0648 -2.95 133.0886 C9H11N+ 2 133.0886 0.07 136.0776 C8H10NO+ 1 136.0757 14.37 137.0608 C8H9O2+ 1 137.0597 7.93 139.0557 C11H7+ 1 139.0542 10.93 141.0704 C11H9+ 1 141.0699 3.61 142.0764 C11H10+ 1 142.0777 -9.45 143.0498 C10H7O+ 1 143.0491 4.89 143.0856 C11H11+ 1 143.0855 0.26 144.0576 C10H8O+ 1 144.057 4.58 144.0818 C10H10N+ 1 144.0808 7.26 145.0652 C10H9O+ 1 145.0648 2.54 145.0875 C10H11N+ 2 145.0886 -7.72 146.0374 C9H6O2+ 1 146.0362 8.19 146.0719 C10H10O+ 1 146.0726 -4.69 147.0442 C9H7O2+ 1 147.0441 1.02 148.0519 C9H8O2+ 1 148.0519 0.06 148.0759 C9H10NO+ 2 148.0757 1.47 151.0758 C9H11O2+ 1 151.0754 2.63 152.0634 C12H8+ 1 152.0621 8.73 153.0708 C12H9+ 1 153.0699 5.75 154.0751 C12H10+ 1 154.0777 -16.85 155.0506 C11H7O+ 1 155.0491 9.48 155.0864 C12H11+ 1 155.0855 5.94 156.0573 C11H8O+ 1 156.057 2.15 156.0809 C11H10N+ 2 156.0808 0.75 156.0901 C11[13]CH11+ 1 156.0894 4.13 157.0659 C11H9O+ 1 157.0648 7.32 157.0895 C11H11N+ 2 157.0886 5.56 158.0735 C11H10O+ 1 158.0726 5.85 158.096 C11H12N+ 2 158.0964 -2.41 159.0452 C10H7O2+ 1 159.0441 6.88 159.0812 C11H11O+ 1 159.0804 4.57 160.0524 C10H8O2+ 1 160.0519 3.07 160.0767 C10H10NO+ 2 160.0757 6.05 161.06 C10H9O2+ 1 161.0597 2.01 161.0839 C10H11NO+ 2 161.0835 2.19 162.0645 C10H10O2+ 1 162.0675 -18.65 165.0708 C13H9+ 1 165.0699 5.75 166.0773 C13H10+ 1 166.0777 -2.24 167.0496 C12H7O+ 1 167.0491 2.88 167.0862 C13H11+ 1 167.0855 4.26 168.0582 C12H8O+ 1 168.057 7.12 168.0825 C12H10N+ 1 168.0808 10.3 169.0658 C12H9O+ 1 169.0648 6.08 169.0889 C12H11N+ 2 169.0886 1.48 170.0369 C11H6O2+ 1 170.0362 3.8 170.0729 C12H10O+ 1 170.0726 1.67 170.0976 C12H12N+ 2 170.0964 6.69 171.0446 C11H7O2+ 1 171.0441 3.4 171.0813 C12H11O+ 1 171.0804 4.96 171.1021 C11[13]CH12N+ 1 171.1003 10.52 172.0527 C11H8O2+ 1 172.0519 5.01 172.0868 C12H12O+ 1 172.0883 -8.66 173.0591 C11H9O2+ 1 173.0597 -3.27 173.0847 C11H11NO+ 2 173.0835 6.75 174.0689 C11H10O2+ 1 174.0675 7.83 174.0924 C11H12NO+ 2 174.0913 6.33 175.0766 C11H11O2+ 1 175.0754 7.31 176.08 C10[13]CH11O2+ 1 176.0793 4.44 177.0712 C14H9+ 1 177.0699 7.3 178.0787 C14H10+ 1 178.0777 5.66 179.061 C9H9NO3+ 1 179.0577 18.59 179.086 C14H11+ 1 179.0855 2.44 180.057 C13H8O+ 1 180.057 0.19 180.0819 C13H10N+ 2 180.0808 6.27 181.0661 C13H9O+ 1 181.0648 7.49 181.0901 C13H11N+ 2 181.0886 8.48 182.0724 C13H10O+ 1 182.0726 -1.33 182.0965 C13H12N+ 2 182.0964 0.5 183.0448 C12H7O2+ 1 183.0441 4.33 183.0801 C13H11O+ 1 183.0804 -1.74 183.1041 C13H13N+ 2 183.1043 -0.63 184.0528 C12H8O2+ 1 184.0519 4.87 184.0797 C12H10NO+ 1 184.0757 21.52 184.113 C13H14N+ 2 184.1121 5.07 185.0603 C12H9O2+ 1 185.0597 3.31 185.0851 C12H11NO+ 2 185.0835 8.33 185.0956 C13H13O+ 1 185.0961 -2.6 185.1199 C13H15N+ 2 185.1199 -0.07 186.0684 C12H10O2+ 1 186.0675 4.65 186.0931 C12H12NO+ 2 186.0913 9.25 187.0764 C12H11O2+ 1 187.0754 5.33 187.1128 C13H15O+ 1 187.1117 5.45 188.0739 C11H10NO2+ 1 188.0706 17.42 189.0746 C11H11NO2+ 2 189.0784 -20.5 189.0913 C12H13O2+ 1 189.091 1.33 190.0794 C15H10+ 1 190.0777 8.85 191.0895 C15H11+ 2 191.0855 20.77 193.0661 C14H9O+ 1 193.0648 6.62 194.073 C14H10O+ 1 194.0726 2.23 194.0982 C14H12N+ 2 194.0964 9.04 195.0819 C14H11O+ 1 195.0804 7.45 195.1045 C14H13N+ 2 195.1043 1.47 196.0538 C13H8O2+ 1 196.0519 9.62 196.1135 C14H14N+ 2 196.1121 7.31 197.0613 C13H9O2+ 1 197.0597 8.25 197.085 C13H11NO+ 2 197.0835 7.71 197.12 C14H15N+ 2 197.1199 0.65 198.0682 C13H10O2+ 1 198.0675 3.49 198.0926 C13H12NO+ 2 198.0913 6.46 199.0766 C13H11O2+ 1 199.0754 6.26 199.0964 C12[13]CH12NO+ 1 199.0952 6.02 200.0813 C12[13]CH11O2+ 1 200.0793 9.99 201.0913 C13H13O2+ 1 201.091 1.35 202.0882 C12H12NO2+ 1 202.0863 9.4 203.095 C12H13NO2+ 1 203.0941 4.31 205.0665 C15H9O+ 1 205.0648 8.27 205.0903 C15H11N+ 2 205.0886 8.08 206.0734 C15H10O+ 1 206.0726 4 206.0969 C15H12N+ 2 206.0964 2.34 207.0815 C15H11O+ 1 207.0804 5.11 208.0524 C14H8O2+ 1 208.0519 2.32 208.0789 C14H10NO+ 1 208.0757 15.26 208.1126 C15H14N+ 2 208.1121 2.6 209.0615 C14H9O2+ 1 209.0597 8.74 209.0852 C14H11NO+ 2 209.0835 7.86 209.1197 C15H15N+ 2 209.1199 -0.96 210.0685 C14H10O2+ 1 210.0675 4.82 210.0926 C14H12NO+ 2 210.0913 5.98 210.1276 C15H16N+ 2 210.1277 -0.56 211.0762 C14H11O2+ 1 211.0754 3.82 211.0999 C14H13NO+ 2 211.0992 3.53 212.0734 C13H10NO2+ 1 212.0706 13.37 212.1089 C14H14NO+ 2 212.107 8.83 213.0911 C14H13O2+ 1 213.091 0.51 213.1146 C14H15NO+ 2 213.1148 -0.99 214.0646 C16H8N+ 2 214.0651 -2.23 214.0892 C13H12NO2+ 1 214.0863 13.91 214.119 C13[13]CH15NO+ 1 214.1187 1.25 215.0976 C13H13NO2+ 1 215.0941 16.17 215.1063 C14H15O2+ 1 215.1067 -1.45 216.1047 C13H14NO2+ 1 216.1019 13.14 218.0992 C16H12N+ 1 218.0964 12.85 220.1131 C16H14N+ 2 220.1121 4.61 221.0846 C15H11NO+ 2 221.0835 4.83 222.0929 C15H12NO+ 2 222.0913 6.96 223.0767 C15H11O2+ 1 223.0754 6.17 223.1 C15H13NO+ 2 223.0992 3.81 224.0489 C17H6N+ 2 224.0495 -2.48 224.0836 C15H12O2+ 1 224.0832 2.06 224.1083 C15H14NO+ 2 224.107 5.63 225.0555 C14H9O3+ 2 225.0546 3.72 225.0899 C15H13O2+ 1 225.091 -4.81 225.1147 C15H15NO+ 2 225.1148 -0.39 226.0881 C14H12NO2+ 1 226.0863 8.24 227.071 C14H11O3+ 2 227.0703 3.38 227.0933 C13[13]CH12NO2+ 1 227.0902 13.95 227.1294 C15H17NO+ 2 227.1305 -4.82 228.103 C14H14NO2+ 1 228.1019 4.69 228.1398 C15H18NO+ 2 228.1383 6.57 229.0919 C17H11N+ 1 229.0886 14.19 229.1083 C13[13]CH14NO2+ 1 229.1058 10.86 230.1192 C14H16NO2+ 1 230.1176 7.13 233.086 C16H11NO+ 2 233.0835 10.49 234.0696 C16H10O2+ 1 234.0675 8.98 234.0934 C16H12NO+ 2 234.0913 8.71 235.0764 C16H11O2+ 1 235.0754 4.57 236.0786 C16H12O2+ 1 236.0832 -19.41 236.1093 C16H14NO+ 2 236.107 9.66 237.0817 C15H11NO2+ 1 237.0784 13.84 237.1152 C16H15NO+ 2 237.1148 1.51 238.0877 C15H12NO2+ 1 238.0863 6.24 238.125 C16H16NO+ 2 238.1226 9.7 239.0711 C15H11O3+ 2 239.0703 3.6 239.0962 C15H13NO2+ 1 239.0941 8.93 239.1245 C15[13]CH16NO+ 1 239.1265 -8.51 240.104 C15H14NO2+ 1 240.1019 8.72 241.1118 C15H15NO2+ 1 241.1097 8.52 242.0948 C15H14O3+ 2 242.0937 4.49 242.116 C15H16NO2+ 1 242.1176 -6.36 243.0923 C14H13NO3+ 1 243.089 13.54 243.1224 C14[13]CH16NO2+ 1 243.1215 3.86 247.1011 C17H13NO+ 2 247.0992 7.87 248.1096 C17H14NO+ 2 248.107 10.32 249.1163 C17H15NO+ 2 249.1148 6.02 250.0884 C16H12NO2+ 1 250.0863 8.68 251.0962 C16H13NO2+ 1 251.0941 8.57 252.0803 C16H12O3+ 1 252.0781 8.88 252.1046 C16H14NO2+ 1 252.1019 10.88 253.0764 C15H11NO3+ 1 253.0733 11.89 254.0827 C15H12NO3+ 1 254.0812 5.84 254.1199 C16H16NO2+ 1 254.1176 9.29 255.0922 C15H13NO3+ 1 255.089 12.56 255.1258 C16H17NO2+ 1 255.1254 1.5 256.1356 C16H18NO2+ 1 256.1332 9.43 257.1385 C15[13]CH18NO2+ 1 257.1371 5.34 264.1043 C17H14NO2+ 1 264.1019 9.14 265.1119 C17H15NO2+ 1 265.1097 8.2 266.1197 C17H16NO2+ 1 266.1176 8 267.0985 C17H15O3+ 1 267.1016 -11.63 267.1234 C16[13]CH16NO2+ 1 267.1215 7.41 268.0985 C16H14NO3+ 1 268.0968 6.12 269.1048 C16H15NO3+ 1 269.1046 0.42 270.1149 C16H16NO3+ 1 270.1125 8.97 270.1507 C17H20NO2+ 1 270.1489 6.71 271.1171 C15[13]CH16NO3+ 1 271.1164 2.81 280.1365 C18H18NO2+ 1 280.1332 11.91 282.1146 C17H16NO3+ 1 282.1125 7.56 283.1212 C17H17NO3+ 1 283.1203 3.28 298.1465 C18H20NO3+ 1 298.1438 9.14 299.1464 C17[13]CH20NO3+ 1 299.1477 -4.19 PK$NUM_PEAK: 217 PK$PEAK: m/z int. rel.int. 115.0552 6860 49 116.0612 808 5 117.0587 888 6 118.0665 1048 7 120.0812 908 6 127.0556 1276 9 128.063 7456 53 129.0699 5952 42 130.0421 732 5 130.0761 856 6 131.0497 10828 78 131.0742 968 6 131.0863 2148 15 132.0574 7880 56 132.0811 7784 56 133.0644 2704 19 133.0886 2064 14 136.0776 900 6 137.0608 1608 11 139.0557 984 7 141.0704 11076 79 142.0764 2712 19 143.0498 2092 15 143.0856 1192 8 144.0576 7976 57 144.0818 1744 12 145.0652 4528 32 145.0875 748 5 146.0374 3148 22 146.0719 1036 7 147.0442 1404 10 148.0519 1028 7 148.0759 1572 11 151.0758 1172 8 152.0634 9364 67 153.0708 21424 154 154.0751 4760 34 155.0506 3804 27 155.0864 6216 44 156.0573 2096 15 156.0809 1544 11 156.0901 1260 9 157.0659 4992 35 157.0895 880 6 158.0735 4544 32 158.096 1424 10 159.0452 6988 50 159.0812 11216 80 160.0524 11196 80 160.0767 7316 52 161.06 5884 42 161.0839 2844 20 162.0645 1696 12 165.0708 11220 80 166.0773 3740 26 167.0496 700 5 167.0862 6848 49 168.0582 4164 30 168.0825 6316 45 169.0658 8856 63 169.0889 7020 50 170.0369 816 5 170.0729 6576 47 170.0976 8688 62 171.0446 2304 16 171.0813 8732 62 171.1021 1328 9 172.0527 8236 59 172.0868 3176 22 173.0591 1976 14 173.0847 3468 25 174.0689 3008 21 174.0924 4576 32 175.0766 53928 388 176.08 6416 46 177.0712 1940 13 178.0787 3264 23 179.061 784 5 179.086 6392 46 180.057 1420 10 180.0819 3052 22 181.0661 23108 166 181.0901 18280 131 182.0724 9248 66 182.0965 9024 65 183.0448 3264 23 183.0801 6796 49 183.1041 3244 23 184.0528 7988 57 184.0797 3008 21 184.113 7784 56 185.0603 6548 47 185.0851 2204 15 185.0956 3112 22 185.1199 2032 14 186.0684 3820 27 186.0931 1032 7 187.0764 13620 98 187.1128 1724 12 188.0739 3936 28 189.0746 1300 9 189.0913 1680 12 190.0794 956 6 191.0895 792 5 193.0661 2920 21 194.073 3364 24 194.0982 5056 36 195.0819 8784 63 195.1045 3484 25 196.0538 1680 12 196.1135 6772 48 197.0613 5916 42 197.085 13880 100 197.12 1740 12 198.0682 11188 80 198.0926 26388 190 199.0766 32532 234 199.0964 5560 40 200.0813 6700 48 201.0913 3020 21 202.0882 7708 55 203.095 2520 18 205.0665 1120 8 205.0903 1268 9 206.0734 1380 9 206.0969 796 5 207.0815 3320 23 208.0524 804 5 208.0789 3112 22 208.1126 1524 10 209.0615 2604 18 209.0852 4212 30 209.1197 904 6 210.0685 7800 56 210.0926 12672 91 210.1276 940 6 211.0762 8156 58 211.0999 8064 58 212.0734 7180 51 212.1089 138544 999 213.0911 13724 98 213.1146 42048 303 214.0646 1152 8 214.0892 4880 35 214.119 5512 39 215.0976 3376 24 215.1063 3472 25 216.1047 992 7 218.0992 932 6 220.1131 2884 20 221.0846 5276 38 222.0929 5444 39 223.0767 2460 17 223.1 4676 33 224.0489 756 5 224.0836 5148 37 224.1083 12600 90 225.0555 1100 7 225.0899 10724 77 225.1147 6480 46 226.0881 76176 549 227.071 1260 9 227.0933 15508 111 227.1294 1876 13 228.103 10016 72 228.1398 4216 30 229.0919 864 6 229.1083 1788 12 230.1192 2100 15 233.086 724 5 234.0696 696 5 234.0934 2168 15 235.0764 1116 8 236.0786 984 7 236.1093 2480 17 237.0817 812 5 237.1152 2140 15 238.0877 4200 30 238.125 5452 39 239.0711 1912 13 239.0962 8028 57 239.1245 1124 8 240.104 47252 340 241.1118 108324 781 242.0948 1092 7 242.116 20848 150 243.0923 732 5 243.1224 2128 15 247.1011 836 6 248.1096 2588 18 249.1163 1280 9 250.0884 2524 18 251.0962 1176 8 252.0803 1044 7 252.1046 2468 17 253.0764 728 5 254.0827 4180 30 254.1199 13728 98 255.0922 3380 24 255.1258 4092 29 256.1356 18560 133 257.1385 2948 21 264.1043 4336 31 265.1119 3528 25 266.1197 7272 52 267.0985 796 5 267.1234 1892 13 268.0985 6316 45 269.1048 3036 21 270.1149 3736 26 270.1507 1708 12 271.1171 856 6 280.1365 964 6 282.1146 5664 40 283.1212 3404 24 298.1465 3688 26 299.1464 796 5 //