MassBank Record: AU117105

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

ACCESSION: AU117105
RECORD_TITLE: Colchicine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.09.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1171

CH$NAME: Colchicine CH$NAME: N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C22H25NO6 CH$EXACT_MASS: 399.1681875 CH$SMILES: C/C(=N\[C@H]1CCc2cc(c(c(c2-c3c1cc(=O)c(cc3)OC)OC)OC)OC)/O CH$IUPAC: InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 CH$LINK: CAS 30512-31-3 CH$LINK: KEGG C07592 CH$LINK: PUBCHEM CID:6167 CH$LINK: INCHIKEY IAKHMKGGTNLKSZ-INIZCTEOSA-N CH$LINK: CHEMSPIDER 5933 CH$LINK: COMPTOX DTXSID5024845
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 400.1628 MS$FOCUSED_ION: PRECURSOR_M/Z 400.1755 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-0gb9-0191000000-98faefcf0de3a4405675 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 133.0482 C5H9O4+ 1 133.0495 -9.77 137.0542 C3H9N2O4+ 2 137.0557 -11.07 145.0595 C2H11NO6+ 2 145.0581 9.55 147.0321 C8H5NO2+ 1 147.0315 4.08 148.0453 C4H8N2O4+ 2 148.0479 -17.57 150.0485 C12H6+ 2 150.0464 14.28 151.064 C8H9NO2+ 1 151.0628 7.94 152.0593 C12H8+ 2 152.0621 -17.83 153.0633 C4H11NO5+ 2 153.0632 1.04 160.0706 C7H12O4+ 2 160.073 -14.99 161.0488 C9H7NO2+ 1 161.0471 10.56 165.0657 C5H11NO5+ 2 165.0632 15.45 166.069 C5H12NO5+ 3 166.071 -12.07 167.0604 C8H9NO3+ 1 167.0577 16.16 167.0785 C5H13NO5+ 2 167.0788 -1.9 169.0576 C4H11NO6+ 2 169.0581 -2.62 173.0575 C11H9O2+ 2 173.0597 -12.71 174.056 C10H8NO2+ 1 174.055 5.75 175.0558 C14H7+ 2 175.0542 8.84 176.0675 C10H10NO2+ 3 176.0706 -17.61 177.0524 C10H9O3+ 2 177.0546 -12.43 177.0629 C6H11NO5+ 3 177.0632 -1.63 178.072 C6H12NO5+ 3 178.071 5.83 179.0611 C9H9NO3+ 1 179.0577 18.99 179.0782 C6H13NO5+ 2 179.0788 -3.71 181.0577 C5H11NO6+ 3 181.0581 -1.97 181.0758 C9H11NO3+ 2 181.0733 13.81 182.0639 C5H12NO6+ 3 182.0659 -11.27 183.0737 C5H13NO6+ 3 183.0737 -0.17 188.0642 C15H8+ 3 188.0621 11.21 189.065 C7H11NO5+ 2 189.0632 9.82 190.0792 C15H10+ 3 190.0777 7.78 191.0601 C10H9NO3+ 2 191.0577 12.56 191.0789 C7H13NO5+ 3 191.0788 0.61 192.0571 C14H8O+ 3 192.057 0.77 192.0752 C11H12O3+ 2 192.0781 -15.1 193.058 C6H11NO6+ 3 193.0581 -0.28 194.0653 C6H12NO6+ 3 194.0659 -3.38 194.0912 C11H14O3+ 2 194.0937 -12.88 195.0728 C6H13NO6+ 4 195.0737 -4.96 196.0808 C6H14NO6+ 4 196.0816 -3.85 197.0501 C12H7NO2+ 2 197.0471 15.22 197.0875 C6H15NO6+ 3 197.0894 -9.34 198.0581 C12H8NO2+ 2 198.055 15.65 199.0659 C12H9NO2+ 3 199.0628 15.57 203.0863 C16H11+ 4 203.0855 3.97 204.0607 C8H12O6+ 3 204.0628 -10.53 204.0688 C11H10NO3+ 2 204.0655 16.09 204.0816 C15H10N+ 3 204.0808 3.91 205.059 C7H11NO6+ 3 205.0581 4.26 205.0761 C11H11NO3+ 2 205.0733 13.49 206.0691 C15H10O+ 3 206.0726 -16.98 207.0726 C7H13NO6+ 4 207.0737 -5.54 207.0916 C11H13NO3+ 3 207.089 12.56 208.0791 C7H14NO6+ 3 208.0816 -11.67 209.0504 C13H7NO2+ 3 209.0471 15.79 209.0878 C7H15NO6+ 4 209.0894 -7.38 209.1086 C11H15NO3+ 2 209.1046 19.13 210.0591 C13H8NO2+ 3 210.055 19.89 211.0656 C13H9NO2+ 3 211.0628 13.27 211.1025 C7H17NO6+ 3 211.105 -12.19 212.0745 C13H10NO2+ 3 212.0706 18.39 213.0815 C13H11NO2+ 3 213.0784 14.55 216.0681 C12H10NO3+ 2 216.0655 12.02 217.0602 C8H11NO6+ 3 217.0581 9.58 218.0703 C16H10O+ 3 218.0726 -10.74 219.0729 C8H13NO6+ 4 219.0737 -4.04 220.0495 C15H8O2+ 2 220.0519 -10.91 220.0809 C8H14NO6+ 4 220.0816 -3.22 221.0568 C15H9O2+ 2 221.0597 -13.12 221.088 C8H15NO6+ 4 221.0894 -6.3 222.0582 C14H8NO2+ 2 222.055 14.67 222.0848 C12H14O4+ 3 222.0887 -17.56 223.0668 C14H9NO2+ 3 223.0628 17.88 224.0747 C14H10NO2+ 3 224.0706 18.07 224.1010 C12H16O4+ 3 224.1043 -14.73 225.0457 C13H7NO3+ 3 225.042 16.44 225.081 C14H11NO2+ 2 225.0784 11.32 226.054 C13H8NO3+ 3 226.0499 18.14 226.088 C14H12NO2+ 2 226.0863 7.9 227.0614 C13H9NO3+ 3 227.0577 16.32 227.0966 C14H13NO2+ 2 227.0941 11.04 228.0655 C13H10NO3+ 3 228.0655 -0.03 228.0929 C18H12+ 4 228.0934 -2.18 229.0768 C13H11NO3+ 3 229.0733 15.28 232.0695 C13H12O4+ 3 232.073 -15.08 233.0515 C15H7NO2+ 3 233.0471 18.68 234.0589 C15H8NO2+ 3 234.055 16.66 234.0852 C13H14O4+ 3 234.0887 -14.71 234.1031 C17H14O+ 4 234.1039 -3.36 235.0669 C15H9NO2+ 3 235.0628 17.6 235.0928 C13H15O4+ 3 235.0965 -15.78 236.0389 C14H6NO3+ 3 236.0342 19.9 236.0737 C15H10NO2+ 2 236.0706 13.01 236.1013 C13H16O4+ 3 236.1043 -12.71 237.0504 C15H9O3+ 3 237.0546 -17.72 237.083 C15H11NO2+ 3 237.0784 19.15 237.1081 C13H17O4+ 3 237.1121 -17.14 238.0527 C14H8NO3+ 2 238.0499 11.78 238.0877 C15H12NO2+ 2 238.0863 5.89 239.0616 C14H9NO3+ 3 239.0577 16.33 239.0984 C15H13NO2+ 3 239.0941 17.99 240.0694 C14H10NO3+ 3 240.0655 16.07 240.0995 C12H16O5+ 3 240.0992 1.09 241.0774 C14H11NO3+ 3 241.0733 16.91 242.085 C14H12NO3+ 3 242.0812 15.99 243.056 C13H9NO4+ 2 243.0526 13.78 243.0904 C14H13NO3+ 2 243.089 5.74 244.0626 C13H10NO4+ 1 244.0604 8.92 247.0665 C16H9NO2+ 3 247.0628 14.88 248.074 C16H10NO2+ 3 248.0706 13.58 249.0454 C15H7NO3+ 3 249.042 13.6 249.082 C16H11NO2+ 3 249.0784 14.53 250.0523 C15H8NO3+ 2 250.0499 9.58 250.0862 C16H12NO2+ 2 250.0863 -0.41 251.0621 C15H9NO3+ 3 251.0577 17.41 251.0978 C16H13NO2+ 3 251.0941 14.86 252.069 C15H10NO3+ 3 252.0655 13.97 252.0957 C20H12+ 4 252.0934 9.23 253.0407 C14H7NO4+ 2 253.037 14.9 253.0747 C15H11NO3+ 3 253.0733 5.47 253.1024 C20H13+ 4 253.1012 4.94 254.0468 C14H8NO4+ 1 254.0448 7.87 254.0798 C15H12NO3+ 3 254.0812 -5.24 254.1053 C12H16NO5+ 4 254.1023 11.85 255.0567 C14H9NO4+ 2 255.0526 15.87 255.0931 C15H13NO3+ 3 255.089 16.05 256.0614 C14H10NO4+ 2 256.0604 3.92 256.0945 C12H16O6+ 3 256.0941 1.36 257.0713 C14H11NO4+ 2 257.0683 11.92 257.1055 C12H17O6+ 3 257.102 13.61 258.1042 C19H14O+ 4 258.1039 0.99 259.0875 C14H13NO4+ 2 259.0839 13.76 262.0766 C21H10+ 4 262.0777 -4.09 263.0595 C16H9NO3+ 3 263.0577 6.98 263.0845 C21H11+ 4 263.0855 -4.02 264.0666 C16H10NO3+ 3 264.0655 4.13 264.0935 C21H12+ 4 264.0934 0.65 265.0385 C15H7NO4+ 2 265.037 5.67 265.0764 C16H11NO3+ 3 265.0733 11.62 266.0823 C16H12NO3+ 3 266.0812 4.07 266.1101 C21H14+ 4 266.109 3.97 267.092 C16H13NO3+ 3 267.089 11.24 268.064 C15H10NO4+ 2 268.0604 13.26 268.0919 C15[13]CH13NO3+ 1 268.0929 -3.85 269.071 C15H11NO4+ 2 269.0683 10.16 269.0976 C20H13O+ 4 269.0961 5.71 270.078 C15H12NO4+ 3 270.0761 7.1 270.1073 C13H18O6+ 4 270.1098 -9.37 271.0862 C15H13NO4+ 3 271.0839 8.28 272.0612 C22H8+ 4 272.0621 -2.99 272.0884 C15H14NO4+ 2 272.0917 -12.33 272.1194 C20H16O+ 4 272.1196 -0.48 276.0689 C17H10NO3+ 3 276.0655 12.25 276.0919 C22H12+ 4 276.0934 -5.22 277.0761 C17H11NO3+ 3 277.0733 10.1 277.1001 C22H13+ 4 277.1012 -3.96 278.0801 C17H12NO3+ 3 278.0812 -3.73 278.1077 C22H14+ 4 278.109 -4.64 279.0557 C16H9NO4+ 2 279.0526 10.92 279.0895 C17H13NO3+ 3 279.089 1.66 280.0621 C16H10NO4+ 3 280.0604 5.86 280.0874 C21H12O+ 4 280.0883 -2.97 281.0721 C16H11NO4+ 2 281.0683 13.58 281.1053 C17H15NO3+ 3 281.1046 2.24 282.074 C16H12NO4+ 2 282.0761 -7.39 282.1121 C17H16NO3+ 3 282.1125 -1.3 283.0867 C16H13NO4+ 2 283.0839 9.99 283.113 C21H15O+ 4 283.1117 4.55 284.0903 C15[13]CH13NO4+ 1 284.0878 8.92 285.0686 C15H11NO5+ 4 285.0632 18.9 285.1017 C16H15NO4+ 3 285.0996 7.38 286.0999 C20H14O2+ 2 286.0988 3.86 287.0824 C15H13NO5+ 3 287.0788 12.49 287.1113 C16H17NO4+ 2 287.1152 -13.73 288.0861 C15H14NO5+ 3 288.0866 -1.79 292.0895 C22H12O+ 4 292.0883 4.17 293.071 C17H11NO4+ 3 293.0683 9.48 293.0931 C22H13O+ 5 293.0961 -10.11 294.0769 C17H12NO4+ 2 294.0761 2.75 294.1013 C22H14O+ 5 294.1039 -9.06 296.0842 C20[13]CH11O2+ 1 296.0793 16.55 297.0625 C16H11NO5+ 2 297.0632 -2.25 297.1004 C17H15NO4+ 3 297.0996 2.92 297.125 C22H17O+ 5 297.1274 -8.18 298.0731 C16H12NO5+ 3 298.071 7.15 298.1075 C17H16NO4+ 2 298.1074 0.34 298.1334 C22H18O+ 5 298.1352 -6.18 299.0809 C16H13NO5+ 3 299.0788 6.89 299.1086 C21H15O2+ 2 299.1067 6.44 300.0822 C20H12O3+ 2 300.0781 13.52 300.113 C21H16O2+ 3 300.1145 -4.9 301.1184 C20[13]CH16O2+ 1 301.1184 -0.02 302.108 C17H18O5+ 3 302.1149 -22.6 302.1221 C20H16NO2+ 3 302.1176 14.92 306.101 C15H16NO6+ 4 306.0972 12.28 308.0848 C22H12O2+ 2 308.0832 5.33 308.1188 C15H18NO6+ 4 308.1129 19.26 309.1006 C18H15NO4+ 3 309.0996 3.24 310.0729 C17H12NO5+ 3 310.071 6.09 310.1019 C22H14O2+ 2 310.0988 9.95 311.0853 C18H15O5+ 3 311.0914 -19.61 312.0837 C16[13]CH13NO5+ 1 312.0827 3.25 313.0891 C21H13O3+ 2 313.0859 10.08 313.1177 C22H17O2+ 3 313.1223 -14.69 314.0918 C21H14O3+ 3 314.0937 -6.3 314.1295 C22H18O2+ 3 314.1301 -1.85 315.0939 C20H13NO3+ 3 315.089 15.71 320.0862 C19H14NO4+ 2 320.0917 -17.18 321.0947 C19H15NO4+ 1 321.0996 -15.26 322.0913 C22H12NO2+ 2 322.0863 215.52 323.1094 C19H17NO4+ 2 323.1152 -17.95 324.1172 C19H18NO4+ 2 324.123 -17.89 325.1012 C19H17O5+ 3 325.1071 -18.15 327.1077 C18H17NO5+ 2 327.1101 -7.47 327.1305 C22H17NO2+ 3 327.1254 15.59 328.1095 C22H16O3+ 3 328.1094 0.3 329.1126 C22H17O3+ 4 329.1172 -13.96 338.1341 C20H20NO4+ 1 338.1387 -13.6 339.1405 C20H21NO4+ 2 339.1465 -17.69 340.1357 C20H20O5+ 1 340.1305 15.29 342.1188 C22H16NO3+ 3 342.1125 18.42 343.1251 C22H17NO3+ 3 343.1203 13.99 PK$NUM_PEAK: 223 PK$PEAK: m/z int. rel.int. 133.0482 960 57 137.0542 1204 72 145.0595 364 21 147.0321 340 20 148.0453 484 29 150.0485 732 44 151.064 340 20 152.0593 728 43 153.0633 332 19 160.0706 400 24 161.0488 384 23 165.0657 684 41 166.069 340 20 167.0604 368 22 167.0785 364 21 169.0576 360 21 173.0575 396 23 174.056 324 19 175.0558 368 22 176.0675 932 56 177.0524 624 37 177.0629 428 25 178.072 672 40 179.0611 656 39 179.0782 652 39 181.0577 844 50 181.0758 1644 98 182.0639 676 40 183.0737 488 29 188.0642 512 30 189.065 424 25 190.0792 884 53 191.0601 764 45 191.0789 352 21 192.0571 596 35 192.0752 320 19 193.058 556 33 194.0653 768 46 194.0912 368 22 195.0728 1364 82 196.0808 824 49 197.0501 720 43 197.0875 660 39 198.0581 556 33 199.0659 636 38 203.0863 532 32 204.0607 700 42 204.0688 640 38 204.0816 380 22 205.059 1048 63 205.0761 348 20 206.0691 744 44 207.0726 1804 108 207.0916 852 51 208.0791 968 58 209.0504 700 42 209.0878 1136 68 209.1086 324 19 210.0591 880 52 211.0656 1612 97 211.1025 436 26 212.0745 1348 81 213.0815 844 50 216.0681 336 20 217.0602 404 24 218.0703 752 45 219.0729 940 56 220.0495 340 20 220.0809 752 45 221.0568 680 40 221.088 768 46 222.0582 760 45 222.0848 796 47 223.0668 3180 191 224.0747 3588 215 224.101 460 27 225.0457 432 26 225.081 1564 94 226.054 664 39 226.088 1156 69 227.0614 2872 172 227.0966 744 44 228.0655 884 53 228.0929 300 18 229.0768 352 21 232.0695 332 19 233.0515 656 39 234.0589 820 49 234.0852 400 24 234.1031 452 27 235.0669 3460 208 235.0928 332 19 236.0389 320 19 236.0737 2012 121 236.1013 668 40 237.0504 760 45 237.083 3024 182 237.1081 432 26 238.0527 488 29 238.0877 1512 91 239.0616 1044 62 239.0984 4032 242 240.0694 2592 156 240.0995 1216 73 241.0774 3600 216 242.085 1796 108 243.056 904 54 243.0904 784 47 244.0626 360 21 247.0665 796 47 248.074 1232 74 249.0454 396 23 249.082 1212 72 250.0523 832 50 250.0862 2016 121 251.0621 5288 318 251.0978 2340 140 252.069 4988 300 252.0957 1724 103 253.0407 836 50 253.0747 2300 138 253.1024 648 39 254.0468 464 27 254.0798 1620 97 254.1053 412 24 255.0567 2564 154 255.0931 2960 178 256.0614 1288 77 256.0945 1256 75 257.0713 584 35 257.1055 336 20 258.1042 344 20 259.0875 404 24 262.0766 460 27 263.0595 2052 123 263.0845 604 36 264.0666 1624 97 264.0935 1188 71 265.0385 492 29 265.0764 3292 198 266.0823 2556 153 266.1101 784 47 267.092 16596 999 268.064 2200 132 268.0919 3980 239 269.071 2404 144 269.0976 1272 76 270.078 2124 127 270.1073 776 46 271.0862 1456 87 272.0612 320 19 272.0884 632 38 272.1194 764 45 276.0689 400 24 276.0919 420 25 277.0761 732 44 277.1001 448 26 278.0801 1784 107 278.1077 444 26 279.0557 2796 168 279.0895 1768 106 280.0621 2088 125 280.0874 2120 127 281.0721 1168 70 281.1053 1436 86 282.074 968 58 282.1121 3352 201 283.0867 6860 412 283.113 1184 71 284.0903 1776 106 285.0686 764 45 285.1017 1924 115 286.0999 1628 97 287.0824 2124 127 287.1113 360 21 288.0861 488 29 292.0895 1060 63 293.071 1488 89 293.0931 1232 74 294.0769 1112 66 294.1013 2044 123 296.0842 3536 212 297.0625 420 25 297.1004 1920 115 297.125 440 26 298.0731 396 23 298.1075 1404 84 298.1334 712 42 299.0809 576 34 299.1086 1004 60 300.0822 680 40 300.113 4204 253 301.1184 1696 102 302.108 380 22 302.1221 364 21 306.101 532 32 308.0848 608 36 308.1188 792 47 309.1006 1768 106 310.0729 364 21 310.1019 2980 179 311.0853 5964 359 312.0837 1120 67 313.0891 488 29 313.1177 392 23 314.0918 992 59 314.1295 848 51 315.0939 628 37 320.0862 336 20 321.0947 424 25 322.0913 372 22 323.1094 376 22 324.1172 2192 131 325.1012 784 47 327.1077 444 26 327.1305 316 19 328.1095 1952 117 329.1126 652 39 338.1341 312 18 339.1405 400 24 340.1357 408 24 342.1188 1152 69 343.1251 540 32 //