MassBank Record: AU117210

Home Search Record Index Data Privacy Imprint


Colchicine; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU117210
RECORD_TITLE: Colchicine; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.25
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 1172

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$LINK: CHEBI 27882 CH$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 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, 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$CHROMATOGRAPHY: RETENTION_TIME 2.017 min AC$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 400.177 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: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-03ea-0095000000-938993c5c125c9590be6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0499 C8H7O+ 1 119.0491 6.31 123.0446 C7H7O2+ 1 123.0441 4.19 130.0646 C9H8N+ 2 130.0651 -3.92 131.0495 C9H7O+ 1 131.0491 3.11 132.0547 C9H8O+ 1 132.057 -17.47 133.0526 C8H7NO+ 2 133.0522 3.04 133.0636 C9H9O+ 1 133.0648 -9.07 136.0769 C8H10NO+ 1 136.0757 9.1 137.0597 C8H9O2+ 1 137.0597 -0.36 138.0573 C7H8NO2+ 1 138.055 16.96 138.0642 C8H10O2+ 1 138.0675 -24.33 145.0645 C10H9O+ 1 145.0648 -1.9 146.062 C9H8NO+ 1 146.06 13.65 147.0443 C9H7O2+ 1 147.0441 2 147.0675 C9H9NO+ 2 147.0679 -2.73 148.0526 C9H8O2+ 1 148.0519 4.98 148.075 C9H10NO+ 2 148.0757 -4.92 149.0599 C9H9O2+ 1 149.0597 1.31 150.0547 C8H8NO2+ 2 150.055 -1.51 151.076 C9H11O2+ 1 151.0754 3.95 152.0705 C8H10NO2+ 2 152.0706 -0.53 153.0723 C12H9+ 2 153.0699 16.13 155.0701 C8H11O3+ 2 155.0703 -0.92 158.0615 C10H8NO+ 1 158.06 9.42 159.0441 C10H7O2+ 1 159.0441 0.33 160.0523 C10H8O2+ 1 160.0519 2.53 160.0753 C10H10NO+ 2 160.0757 -2.54 161.059 C10H9O2+ 1 161.0597 -4.34 161.0811 C7H13O4+ 2 161.0808 1.34 162.0565 C9H8NO2+ 1 162.055 9.33 162.0658 C10H10O2+ 1 162.0675 -10.87 162.09 C10H12NO+ 2 162.0913 -8.09 163.0743 C10H11O2+ 1 163.0754 -6.35 164.0713 C9H10NO2+ 2 164.0706 4.01 165.0783 C9H11NO2+ 2 165.0784 -0.9 166.0621 C9H10O3+ 2 166.0624 -1.94 166.0839 C6H14O5+ 2 166.0836 1.78 167.0697 C9H11O3+ 2 167.0703 -3.27 167.0856 C13H11+ 1 167.0855 0.6 168.0763 C9H12O3+ 1 168.0781 -10.65 172.0742 C8H12O4+ 2 172.073 7.19 173.06 C11H9O2+ 1 173.0597 1.78 173.0861 C11H11NO+ 2 173.0835 14.71 174.0662 C11H10O2+ 1 174.0675 -7.53 174.0904 C11H12NO+ 2 174.0913 -5.42 175.064 C10H9NO2+ 2 175.0628 7.08 175.0735 C11H11O2+ 1 175.0754 -10.42 176.0714 C10H10NO2+ 2 176.0706 4.34 177.0545 C10H9O3+ 2 177.0546 -0.85 177.0756 C7H13O5+ 2 177.0757 -0.9 177.0887 C11H13O2+ 1 177.091 -13.3 178.0611 C10H10O3+ 2 178.0624 -7.3 178.0784 C14H10+ 1 178.0777 3.84 179.0702 C10H11O3+ 2 179.0703 -0.16 180.0771 C10H12O3+ 2 180.0781 -5.55 181.0644 C13H9O+ 1 181.0648 -2.31 181.0858 C10H13O3+ 2 181.0859 -0.84 182.0742 C13H10O+ 2 182.0726 8.43 182.0894 C9[13]CH13O3+ 1 182.0898 -2.25 183.08 C13H11O+ 1 183.0804 -2.6 187.074 C12H11O2+ 1 187.0754 -7.22 188.0825 C12H12O2+ 1 188.0832 -3.52 189.0784 C11H11NO2+ 2 189.0784 -0.09 189.0886 C12H13O2+ 1 189.091 -12.91 190.0639 C14H8N+ 2 190.0651 -6.61 190.0866 C11H12NO2+ 2 190.0863 1.76 191.0703 C11H11O3+ 2 191.0703 0.35 191.0868 C15H11+ 2 191.0855 6.44 192.0658 C10H10NO3+ 2 192.0655 1.26 192.0759 C11H12O3+ 1 192.0781 -11.32 192.0929 C15H12+ 1 192.0934 -2.19 193.0737 C10H11NO3+ 2 193.0733 1.81 193.1005 C15H13+ 1 193.1012 -3.65 194.0747 C14H10O+ 2 194.0726 10.87 194.0938 C11H14O3+ 2 194.0937 0.04 195.0807 C14H11O+ 1 195.0804 1.11 195.1019 C11H15O3+ 2 195.1016 1.49 196.0878 C14H12O+ 1 196.0883 -2.18 197.0604 C13H9O2+ 1 197.0597 3.3 197.0965 C14H13O+ 1 197.0961 2.09 198.0674 C13H10O2+ 1 198.0675 -0.67 199.0756 C13H11O2+ 1 199.0754 1.36 200.0756 C12H10NO2+ 1 200.0706 24.9 201.0809 C12H11NO2+ 1 201.0784 12.43 202.0631 C12H10O3+ 2 202.0624 3.02 202.0859 C12H12NO2+ 2 202.0863 -1.96 203.0688 C12H11O3+ 2 203.0703 -7.11 203.0937 C12H13NO2+ 2 203.0941 -1.74 204.0653 C11H10NO3+ 2 204.0655 -0.89 204.0982 C11[13]CH13NO2+ 1 204.098 0.91 205.0704 C8H13O6+ 2 205.0707 -1.1 205.0857 C12H13O3+ 2 205.0859 -1.09 206.0793 C8H14O6+ 2 206.0785 3.71 206.0928 C12H14O3+ 2 206.0937 -4.5 207.0809 C15H11O+ 1 207.0804 2.2 207.1014 C12H15O3+ 2 207.1016 -1.02 208.0516 C14H8O2+ 1 208.0519 -1.19 208.0861 C15H12O+ 2 208.0883 -10.56 208.1047 C11[13]CH15O3+ 1 208.1055 -3.59 209.06 C14H9O2+ 1 209.0597 1.26 209.0961 C15H13O+ 1 209.0961 -0.05 209.1206 C15H15N+ 3 209.1199 3.35 210.068 C14H10O2+ 1 210.0675 2.35 210.1001 C7H16NO6+ 2 210.0972 13.76 211.0749 C14H11O2+ 1 211.0754 -2.16 211.1112 C15H15O+ 1 211.1117 -2.56 212.0819 C14H12O2+ 1 212.0832 -6.17 213.089 C14H13O2+ 1 213.091 -9.33 214.0995 C14H14O2+ 1 214.0988 3.18 215.0701 C13H11O3+ 2 215.0703 -0.71 216.079 C13H12O3+ 2 216.0781 4.05 217.0678 C9H13O6+ 2 217.0707 -13.13 217.0859 C13H13O3+ 2 217.0859 -0.09 218.0793 C9H14O6+ 2 218.0785 3.92 219.0876 C9H15O6+ 2 219.0863 6.01 220.0931 C9H16O6+ 3 220.0941 -4.56 221.0591 C15H9O2+ 1 221.0597 -2.9 221.0963 C16H13O+ 1 221.0961 1.15 222.0679 C15H10O2+ 1 222.0675 1.88 222.1096 C9H18O6+ 2 222.1098 -0.89 223.0757 C15H11O2+ 1 223.0754 1.43 223.1105 C16H15O+ 2 223.1117 -5.48 224.0823 C15H12O2+ 1 224.0832 -3.91 224.108 C15H14NO+ 3 224.107 4.43 225.055 C14H9O3+ 2 225.0546 1.9 225.0896 C15H13O2+ 1 225.091 -6.38 226.0621 C14H10O3+ 2 226.0624 -1.74 226.0979 C15H14O2+ 1 226.0988 -3.97 227.0704 C14H11O3+ 2 227.0703 0.75 227.1061 C15H15O2+ 1 227.1067 -2.54 228.0747 C13[13]CH11O3+ 1 228.0742 2.46 228.1069 C14[13]CH15O2+ 1 228.1106 -16.26 229.0831 C14H13O3+ 2 229.0859 -12.43 230.0831 C13H12NO3+ 2 230.0812 8.44 230.0936 C14H14O3+ 2 230.0937 -0.71 231.1007 C14H15O3+ 2 231.1016 -3.63 232.0724 C13H12O4+ 2 232.073 -2.77 232.0981 C13H14NO3+ 2 232.0968 5.51 233.0599 C16H9O2+ 1 233.0597 0.78 233.0827 C16H11NO+ 2 233.0835 -3.42 233.1017 C10H17O6+ 3 233.102 -1.09 234.0666 C16H10O2+ 1 234.0675 -4.02 234.092 C16H12NO+ 3 234.0913 3.01 234.1127 C13H16NO3+ 2 234.1125 0.96 235.0753 C16H11O2+ 1 235.0754 -0.05 235.0973 C13H15O4+ 2 235.0965 3.28 235.1184 C12[13]CH16NO3+ 1 235.1164 8.73 236.0817 C16H12O2+ 1 236.0832 -6.11 236.1055 C13H16O4+ 2 236.1043 5.09 237.0545 C15H9O3+ 2 237.0546 -0.32 237.0907 C16H13O2+ 1 237.091 -1.23 237.1119 C13H17O4+ 2 237.1121 -0.8 238.061 C15H10O3+ 2 238.0624 -6.1 238.0977 C16H14O2+ 1 238.0988 -4.79 239.0703 C15H11O3+ 2 239.0703 0.07 239.1063 C16H15O2+ 1 239.1067 -1.48 240.0782 C15H12O3+ 2 240.0781 0.56 240.1107 C16H16O2+ 1 240.1145 -15.74 241.0852 C15H13O3+ 2 241.0859 -3.06 241.1154 C15[13]CH16O2+ 1 241.1184 -12.22 242.0931 C15H14O3+ 2 242.0937 -2.48 242.1137 C12H18O5+ 3 242.1149 -4.97 243.0659 C14H11O4+ 2 243.0652 2.98 243.0993 C14[13]CH14O3+ 1 243.0976 6.77 244.0711 C14H12O4+ 2 244.073 -7.78 244.0981 C14H14NO3+ 2 244.0968 5.05 245.0791 C14H13O4+ 2 245.0808 -7.27 245.1053 C14H15NO3+ 2 245.1046 2.66 246.0748 C13H12NO4+ 1 246.0761 -5.32 246.0859 C14H14O4+ 2 246.0887 -11.2 246.1108 C11H18O6+ 2 246.1098 4.02 247.0759 C17H11O2+ 1 247.0754 2.04 247.0968 C14H15O4+ 2 247.0965 1.24 248.0824 C17H12O2+ 1 248.0832 -3.09 248.1056 C14H16O4+ 2 248.1043 5.34 249.0522 C16H9O3+ 2 249.0546 -9.71 249.09 C17H13O2+ 1 249.091 -4.05 249.1112 C14H17O4+ 2 249.1121 -3.64 250.0628 C16H10O3+ 2 250.0624 1.41 250.0979 C17H14O2+ 1 250.0988 -3.72 251.0701 C16H11O3+ 2 251.0703 -0.53 251.1061 C17H15O2+ 1 251.1067 -2.14 252.0772 C16H12O3+ 2 252.0781 -3.6 252.1119 C17H16O2+ 1 252.1145 -10.28 253.0506 C15H9O4+ 2 253.0495 4.05 253.0853 C16H13O3+ 2 253.0859 -2.56 253.1184 C17H17O2+ 1 253.1223 -15.58 254.0932 C16H14O3+ 2 254.0937 -2.17 254.1167 C16H16NO2+ 2 254.1176 -3.42 255.0656 C15H11O4+ 2 255.0652 1.54 255.1016 C16H15O3+ 2 255.1016 0.3 256.07 C15H12O4+ 2 256.073 -11.81 256.1066 C16H16O3+ 2 256.1094 -10.79 257.0797 C15H13O4+ 2 257.0808 -4.34 257.1155 C16H17O3+ 2 257.1172 -6.56 258.0887 C15H14O4+ 2 258.0887 0.19 258.113 C15H16NO3+ 2 258.1125 1.89 259.095 C15H15O4+ 2 259.0965 -5.88 259.1197 C15H17NO3+ 2 259.1203 -2.14 260.1039 C15H16O4+ 2 260.1043 -1.64 260.1304 C15H18NO3+ 2 260.1281 8.87 261.0562 C20H7N+ 2 261.0573 -4.4 261.1003 C14H15NO4+ 1 261.0996 2.68 262.0629 C17H10O3+ 2 262.0624 1.65 262.0864 C17H12NO2+ 2 262.0863 0.41 263.0705 C17H11O3+ 2 263.0703 0.88 263.0944 C17H13NO2+ 2 263.0941 1.16 264.0764 C17H12O3+ 2 264.0781 -6.26 264.1017 C17H14NO2+ 2 264.1019 -0.7 265.086 C17H13O3+ 2 265.0859 0.18 265.109 C17H15NO2+ 2 265.1097 -2.75 266.0937 C17H14O3+ 2 266.0937 -0.07 266.117 C17H16NO2+ 2 266.1176 -2.27 267.102 C17H15O3+ 2 267.1016 1.63 268.0731 C16H12O4+ 2 268.073 0.16 268.1051 C17H16O3+ 1 268.1094 -16.13 269.0805 C16H13O4+ 2 269.0808 -1.27 269.1113 C16[13]CH16O3+ 1 269.1133 -7.58 270.0887 C16H14O4+ 2 270.0887 0.05 270.1229 C17H18O3+ 2 270.125 -8.12 271.0594 C15H11O5+ 3 271.0601 -2.56 271.095 C16H15O4+ 2 271.0965 -5.65 271.1307 C17H19O3+ 2 271.1329 -8.08 272.0704 C18H10NO2+ 2 272.0706 -0.81 272.1037 C16H16O4+ 2 272.1043 -2.3 272.1285 C16H18NO3+ 2 272.1281 1.42 273.0781 C18H11NO2+ 2 273.0784 -1.26 273.1124 C16H17O4+ 2 273.1121 0.8 275.0693 C18H11O3+ 2 275.0703 -3.64 275.0937 C18H13NO2+ 2 275.0941 -1.46 275.1275 C16H19O4+ 2 275.1278 -0.95 276.0778 C18H12O3+ 2 276.0781 -1.19 276.1028 C18H14NO2+ 2 276.1019 3.08 277.0855 C18H13O3+ 2 277.0859 -1.34 277.1096 C18H15NO2+ 2 277.1097 -0.53 278.0931 C18H14O3+ 2 278.0937 -2.36 279.0646 C17H11O4+ 2 279.0652 -2.12 279.1007 C18H15O3+ 2 279.1016 -3.27 280.0715 C17H12O4+ 2 280.073 -5.54 280.1002 C17H14NO3+ 2 280.0968 12.22 280.1307 C15H20O5+ 3 280.1305 0.6 281.0802 C17H13O4+ 2 281.0808 -2.38 281.1171 C18H17O3+ 2 281.1172 -0.5 282.1249 C18H18O3+ 2 282.125 -0.41 283.0969 C17H15O4+ 2 283.0965 1.31 283.1281 C17[13]CH18O3+ 1 283.1289 -2.83 284.1022 C17H16O4+ 2 284.1043 -7.42 284.1283 C17H18NO3+ 2 284.1281 0.78 285.0764 C16H13O5+ 2 285.0757 2.43 285.1125 C17H17O4+ 2 285.1121 1.21 286.0826 C16H14O5+ 2 286.0836 -3.35 287.092 C16H15O5+ 2 287.0914 1.98 287.116 C16H17NO4+ 1 287.1152 2.75 288.0957 C16H16O5+ 2 288.0992 -12.1 288.1219 C15[13]CH17NO4+ 1 288.1191 9.74 288.1282 C16H18NO4+ 1 288.123 18.05 289.1089 C15[13]CH16O5+ 1 289.1031 19.8 290.1176 C19H16NO2+ 2 290.1176 0.17 291.0976 C19H15O3+ 2 291.1016 -13.8 291.1233 C16H19O5+ 2 291.1227 2.01 292.0988 C18H14NO3+ 2 292.0968 6.74 293.0805 C18H13O4+ 2 293.0808 -1.22 293.105 C18H15NO3+ 2 293.1046 1.26 293.1409 C19H19NO2+ 2 293.141 -0.33 294.0887 C18H14O4+ 2 294.0887 0.23 294.1121 C18H16NO3+ 2 294.1125 -1.19 295.0971 C18H15O4+ 2 295.0965 2.22 295.1195 C18H17NO3+ 2 295.1203 -2.55 296.0689 C17H12O5+ 2 296.0679 3.44 296.1267 C15H20O6+ 3 296.1254 4.17 297.0762 C17H13O5+ 2 297.0757 1.62 297.1096 C18H17O4+ 2 297.1121 -8.56 297.1343 C15H21O6+ 3 297.1333 3.52 298.084 C17H14O5+ 2 298.0836 1.58 298.1198 C18H18O4+ 2 298.12 -0.54 298.144 C18H20NO3+ 2 298.1438 0.66 299.0908 C17H15O5+ 2 299.0914 -1.97 299.1238 C18H19O4+ 2 299.1278 -13.34 300.0961 C17H16O5+ 2 300.0992 -10.31 300.124 C17H18NO4+ 1 300.123 3.29 301.1065 C17H17O5+ 2 301.1071 -1.7 301.1297 C17H19NO4+ 2 301.1309 -3.81 302.1159 C17H18O5+ 2 302.1149 3.23 303.1191 C16[13]CH18O5+ 1 303.1188 0.91 304.097 C19H14NO3+ 2 304.0968 0.54 305.1076 C19H15NO3+ 2 305.1046 9.53 306.1129 C19H16NO3+ 2 306.1125 1.57 307.0972 C19H15O4+ 2 307.0965 2.47 307.1206 C19H17NO3+ 2 307.1203 1.07 308.1044 C19H16O4+ 2 308.1043 0.44 308.1288 C19H18NO3+ 2 308.1281 2.19 309.1118 C19H17O4+ 2 309.1121 -0.95 310.1191 C19H18O4+ 2 310.12 -2.86 311.092 C18H15O5+ 2 311.0914 1.93 311.1197 C18[13]CH18O4+ 1 311.1239 -13.35 312.0956 C17[13]CH15O5+ 1 312.0953 0.82 312.1237 C18H18NO4+ 1 312.123 2.24 313.1054 C18H17O5+ 2 313.1071 -5.23 313.1433 C19H21O4+ 2 313.1434 -0.27 314.1038 C17H16NO5+ 1 314.1023 4.64 314.1401 C18H20NO4+ 1 314.1387 4.57 315.1117 C17H17NO5+ 1 315.1101 5.04 315.1435 C18H21NO4+ 2 315.1465 -9.61 316.1085 C16[13]CH17NO5+ 1 316.114 -17.47 316.1222 C17H18NO5+ 1 316.1179 13.33 316.1551 C18H22NO4+ 1 316.1543 2.44 317.1583 C17[13]CH22NO4+ 1 317.1582 0.12 319.1213 C20H17NO3+ 2 319.1203 3.18 320.0935 C19H14NO4+ 1 320.0917 5.37 320.1273 C20H18NO3+ 2 320.1281 -2.59 321.0993 C19H15NO4+ 1 321.0996 -0.82 321.1349 C20H19NO3+ 2 321.1359 -3.13 322.1071 C19H16NO4+ 1 322.1074 -0.76 322.1453 C20H20NO3+ 2 322.1438 4.86 323.1192 C19H17NO4+ 1 323.1152 12.29 323.1508 C20H21NO3+ 2 323.1516 -2.42 324.1234 C19H18NO4+ 1 324.123 1.07 325.1077 C19H17O5+ 2 325.1071 1.95 325.1297 C19H19NO4+ 1 325.1309 -3.69 326.1157 C19H18O5+ 2 326.1149 2.61 326.1384 C19H20NO4+ 1 326.1387 -1.01 327.1194 C18[13]CH18O5+ 1 327.1188 2 327.1446 C18[13]CH20NO4+ 1 327.1426 6.17 328.1191 C18H18NO5+ 1 328.1179 3.39 329.1237 C18H19NO5+ 2 329.1258 -6.37 330.1329 C18H20NO5+ 2 330.1336 -2.24 330.1698 C19H24NO4+ 1 330.17 -0.43 331.1379 C17[13]CH20NO5+ 1 331.1375 1.17 331.1734 C18[13]CH24NO4+ 1 331.1739 -1.46 334.1079 C20H16NO4+ 1 334.1074 1.58 335.1138 C20H17NO4+ 1 335.1152 -4.29 336.1233 C20H18NO4+ 1 336.123 0.85 337.0994 C19H15NO5+ 2 337.0945 14.64 337.1287 C19[13]CH18NO4+ 1 337.1269 5.21 338.1034 C19H16NO5+ 1 338.1023 3.34 338.1398 C20H20NO4+ 1 338.1387 3.2 339.1468 C20H21NO4+ 1 339.1465 0.86 340.1546 C20H22NO4+ 1 340.1543 0.89 341.139 C20H21O5+ 1 341.1384 1.95 342.1362 C19H20NO5+ 1 342.1336 7.51 343.1406 C19H21NO5+ 1 343.1414 -2.41 344.1445 C18[13]CH21NO5+ 1 344.1453 -2.35 345.1449 C18[13]CH22NO5+ 1 345.1532 -23.85 350.1384 C21H20NO4+ 1 350.1387 -0.84 351.1134 C20H17NO5+ 1 351.1101 9.23 351.1445 C21H21NO4+ 1 351.1465 -5.75 352.1183 C20H18NO5+ 1 352.1179 0.91 352.1471 C21H22NO4+ 1 352.1543 -20.53 353.1226 C19[13]CH18NO5+ 1 353.1219 2.06 354.133 C20H20NO5+ 1 354.1336 -1.67 354.1704 C21H24NO4+ 1 354.17 1.28 355.1723 C20[13]CH24NO4+ 1 355.1739 -4.49 356.1504 C20H22NO5+ 1 356.1492 3.21 357.1217 C19H19NO6+ 1 357.1207 2.89 357.1592 C20H23NO5+ 1 357.1571 6.09 358.1658 C20H24NO5+ 1 358.1649 2.48 359.1684 C20H25NO5+ 1 359.1727 -12.1 360.172 C19[13]CH25NO5+ 1 360.1766 -12.81 366.1347 C21H20NO5+ 1 366.1336 3.04 367.1425 C21H21NO5+ 1 367.1414 2.81 368.1468 C21H22NO5+ 1 368.1492 -6.62 369.1498 C20[13]CH22NO5+ 1 369.1532 -9.15 370.1279 C20H20NO6+ 1 370.1285 -1.72 382.165 C22H24NO5+ 1 382.1649 0.36 383.1688 C21[13]CH24NO5+ 1 383.1688 0.08 384.1451 C21H22NO6+ 1 384.1442 2.5 385.1493 C20[13]CH22NO6+ 1 385.1481 3.11 400.1762 C22H26NO6+ 1 400.1755 1.87 401.1812 C21[13]CH26NO6+ 1 401.1794 4.61 PK$NUM_PEAK: 369 PK$PEAK: m/z int. rel.int. 119.0499 664 5 123.0446 704 5 130.0646 840 6 131.0495 892 7 132.0547 664 5 133.0526 1140 9 133.0636 648 5 136.0769 636 5 137.0597 8356 66 138.0573 996 7 138.0642 1272 10 145.0645 3136 25 146.062 856 6 147.0443 1000 7 147.0675 752 6 148.0526 948 7 148.075 1124 8 149.0599 996 7 150.0547 3812 30 151.076 3064 24 152.0705 5116 40 153.0723 1012 8 155.0701 640 5 158.0615 952 7 159.0441 692 5 160.0523 988 7 160.0753 2600 20 161.059 1800 14 161.0811 972 7 162.0565 672 5 162.0658 1104 8 162.09 668 5 163.0743 1736 13 164.0713 1164 9 165.0783 6956 55 166.0621 1720 13 166.0839 1508 12 167.0697 2488 19 167.0856 1096 8 168.0763 628 5 172.0742 644 5 173.06 2512 20 173.0861 652 5 174.0662 1732 13 174.0904 632 5 175.064 2076 16 175.0735 2532 20 176.0714 6564 52 177.0545 2332 18 177.0756 1960 15 177.0887 1464 11 178.0611 1232 9 178.0784 1548 12 179.0702 4848 38 180.0771 1260 10 181.0644 1396 11 181.0858 18764 149 182.0742 784 6 182.0894 2540 20 183.08 1088 8 187.074 848 6 188.0825 3284 26 189.0784 1272 10 189.0886 1296 10 190.0639 1884 15 190.0866 3740 29 191.0703 3836 30 191.0868 1584 12 192.0658 2088 16 192.0759 1676 13 192.0929 868 6 193.0737 2948 23 193.1005 760 6 194.0747 1248 9 194.0938 2120 16 195.0807 3924 31 195.1019 1040 8 196.0878 1660 13 197.0604 1412 11 197.0965 1160 9 198.0674 1452 11 199.0756 2328 18 200.0756 956 7 201.0809 940 7 202.0631 636 5 202.0859 1940 15 203.0688 1644 13 203.0937 8072 64 204.0653 3072 24 204.0982 1608 12 205.0704 2196 17 205.0857 4140 33 206.0793 3476 27 206.0928 3500 27 207.0809 4932 39 207.1014 11040 88 208.0516 684 5 208.0861 2612 20 208.1047 2064 16 209.06 1436 11 209.0961 2720 21 209.1206 632 5 210.068 2680 21 210.1001 684 5 211.0749 3816 30 211.1112 1448 11 212.0819 2908 23 213.089 2324 18 214.0995 1024 8 215.0701 1072 8 216.079 1532 12 217.0678 908 7 217.0859 776 6 218.0793 2328 18 219.0876 6360 50 220.0931 5876 46 221.0591 1540 12 221.0963 5248 41 222.0679 1480 11 222.1096 2804 22 223.0757 8128 64 223.1105 1360 10 224.0823 7916 63 224.108 1392 11 225.055 852 6 225.0896 6836 54 226.0621 1712 13 226.0979 5900 47 227.0704 7984 63 227.1061 3852 30 228.0747 1896 15 228.1069 960 7 229.0831 2148 17 230.0831 816 6 230.0936 688 5 231.1007 2156 17 232.0724 644 5 232.0981 1144 9 233.0599 1756 14 233.0827 760 6 233.1017 1172 9 234.0666 3704 29 234.092 1928 15 234.1127 17876 142 235.0753 14752 117 235.0973 2104 16 235.1184 3592 28 236.0817 7364 58 236.1055 3012 24 237.0545 1716 13 237.0907 10368 82 237.1119 2620 20 238.061 1176 9 238.0977 9188 73 239.0703 3964 31 239.1063 19268 153 240.0782 7588 60 240.1107 6380 50 241.0852 12440 99 241.1154 1432 11 242.0931 14604 116 242.1137 1048 8 243.0659 2556 20 243.0993 3456 27 244.0711 924 7 244.0981 1100 8 245.0791 980 7 245.1053 1816 14 246.0748 968 7 246.0859 1052 8 246.1108 2072 16 247.0759 4084 32 247.0968 1088 8 248.0824 5828 46 248.1056 1712 13 249.0522 748 5 249.09 10796 86 249.1112 1560 12 250.0628 1716 13 250.0979 14816 118 251.0701 18088 144 251.1061 19412 155 252.0772 16704 133 252.1119 10932 87 253.0506 876 6 253.0853 12560 100 253.1184 4504 35 254.0932 9864 78 254.1167 2608 20 255.0656 9832 78 255.1016 19652 156 256.07 3692 29 256.1066 8220 65 257.0797 3796 30 257.1155 5876 46 258.0887 5960 47 258.113 2312 18 259.095 2164 17 259.1197 872 6 260.1039 692 5 260.1304 856 6 261.0562 736 5 261.1003 1424 11 262.0629 2044 16 262.0864 2228 17 263.0705 12400 99 263.0944 3392 27 264.0764 5628 44 264.1017 7524 60 265.086 17720 141 265.109 7744 61 266.0937 20744 165 266.117 6108 48 267.102 86988 694 268.0731 5536 44 268.1051 30360 242 269.0805 11900 95 269.1113 7080 56 270.0887 22104 176 270.1229 8132 64 271.0594 1372 10 271.095 12120 96 271.1307 3196 25 272.0704 904 7 272.1037 5380 42 272.1285 3724 29 273.0781 820 6 273.1124 6000 47 275.0693 816 6 275.0937 1100 8 275.1275 668 5 276.0778 2788 22 276.1028 2864 22 277.0855 9060 72 277.1096 3736 29 278.0931 27228 217 279.0646 18252 145 279.1007 21372 170 280.0715 9272 74 280.1002 16980 135 280.1307 3648 29 281.0802 4884 39 281.1171 33340 266 282.1249 111784 892 283.0969 53360 426 283.1281 24908 198 284.1022 23692 189 284.1283 9460 75 285.0764 4828 38 285.1125 62400 498 286.0826 3160 25 287.092 18320 146 287.116 3456 27 288.0957 3684 29 288.1219 772 6 288.1282 748 5 289.1089 852 6 290.1176 1060 8 291.0976 1672 13 291.1233 1064 8 292.0988 8860 70 293.0805 10968 87 293.105 10296 82 293.1409 840 6 294.0887 20840 166 294.1121 20764 165 295.0971 107484 858 295.1195 28284 225 296.0689 3216 25 296.1267 13164 105 297.0762 2336 18 297.1096 14872 118 297.1343 9644 77 298.084 5792 46 298.1198 36972 295 298.144 23908 190 299.0908 5416 43 299.1238 20284 162 300.0961 6000 47 300.124 35600 284 301.1065 5104 40 301.1297 19312 154 302.1159 11380 90 303.1191 2920 23 304.097 972 7 305.1076 980 7 306.1129 4848 38 307.0972 1232 9 307.1206 4760 38 308.1044 6572 52 308.1288 15184 121 309.1118 30888 246 310.1191 125072 999 311.092 79224 632 311.1197 32588 260 312.0956 16292 130 312.1237 19868 158 313.1054 10340 82 313.1433 16876 134 314.1038 14988 119 314.1401 15940 127 315.1117 6564 52 315.1435 5936 47 316.1085 996 7 316.1222 1324 10 316.1551 10496 83 317.1583 2096 16 319.1213 1020 8 320.0935 2404 19 320.1273 1956 15 321.0993 3176 25 321.1349 848 6 322.1071 1944 15 322.1453 1816 14 323.1192 3416 27 323.1508 4396 35 324.1234 29920 238 325.1077 8476 67 325.1297 14240 113 326.1157 41020 327 326.1384 38276 305 327.1194 10128 80 327.1446 12668 101 328.1191 47636 380 329.1237 15900 126 330.1329 5780 46 330.1698 3784 30 331.1379 1360 10 331.1734 1024 8 334.1079 2440 19 335.1138 2296 18 336.1233 4392 35 337.0994 1392 11 337.1287 1032 8 338.1034 1188 9 338.1398 5664 45 339.1468 18416 147 340.1546 21604 172 341.139 25764 205 342.1362 31240 249 343.1406 20708 165 344.1445 3744 29 345.1449 652 5 350.1384 2388 19 351.1134 956 7 351.1445 1660 13 352.1183 9412 75 352.1471 908 7 353.1226 2752 21 354.133 1284 10 354.1704 4404 35 355.1723 1232 9 356.1504 1436 11 357.1217 1056 8 357.1592 2580 20 358.1658 44588 356 359.1684 10068 80 360.172 1196 9 366.1347 4180 33 367.1425 8452 67 368.1468 3092 24 369.1498 824 6 370.1279 1368 10 382.165 6880 54 383.1688 1932 15 384.1451 2516 20 385.1493 716 5 400.1762 12220 97 401.1812 2960 23 //