MassBank Record: AU117211

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

ACCESSION: AU117211
RECORD_TITLE: Colchicine; LC-ESI-QTOF; MS2; HILIC; CE: 50 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.017 min AC$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 400.1768 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$SPLASH: splash10-0gb9-0191000000-b01b6f491cf7ae0e2333 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0544 C9H7+ 1 115.0542 1.55 119.0489 C8H7O+ 1 119.0491 -1.7 121.0643 C8H9O+ 1 121.0648 -4.18 123.0434 C7H7O2+ 1 123.0441 -5.69 125.0593 C7H9O2+ 1 125.0597 -3.43 128.0608 C10H8+ 1 128.0621 -9.75 130.0402 C9H6O+ 1 130.0413 -8.21 130.0647 C9H8N+ 2 130.0651 -3.38 131.0492 C9H7O+ 1 131.0491 0.65 132.0563 C9H8O+ 1 132.057 -4.72 133.0525 C8H7NO+ 2 133.0522 1.97 134.0564 C7[13]CH7NO+ 1 134.0561 1.88 135.0315 C7H5NO2+ 2 135.0315 0.02 135.0437 C8H7O2+ 1 135.0441 -2.71 136.0519 C8H8O2+ 1 136.0519 -0.22 137.0466 C7H7NO2+ 2 137.0471 -3.72 137.0596 C8H9O2+ 1 137.0597 -0.63 138.0662 C8H10O2+ 1 138.0675 -9.68 139.0539 C11H7+ 1 139.0542 -2.62 141.0706 C11H9+ 1 141.0699 5.14 143.0491 C10H7O+ 1 143.0491 -0.25 144.0567 C10H8O+ 1 144.057 -2.09 145.0519 C9H7NO+ 2 145.0522 -2.01 145.0645 C10H9O+ 1 145.0648 -1.74 146.0605 C9H8NO+ 2 146.06 3.11 146.0724 C10H10O+ 1 146.0726 -1.69 147.0441 C9H7O2+ 1 147.0441 0.58 147.0678 C9H9NO+ 2 147.0679 -0.68 147.0797 C10H11O+ 1 147.0804 -4.74 148.0516 C9H8O2+ 1 148.0519 -2.06 148.0757 C9H10NO+ 2 148.0757 0.2 149.0588 C9H9O2+ 1 149.0597 -6.23 150.0548 C8H8NO2+ 2 150.055 -1.34 151.038 C8H7O3+ 2 151.039 -6.16 151.0576 C5H11O5+ 2 151.0601 -16.87 151.0747 C9H11O2+ 1 151.0754 -4.34 152.0685 C5H12O5+ 2 152.0679 3.75 153.0554 C8H9O3+ 2 153.0546 4.86 153.0695 C12H9+ 1 153.0699 -2.44 154.0745 C12H10+ 2 154.0777 -20.51 155.0508 C11H7O+ 1 155.0491 10.57 155.0675 C8H11O3+ 1 155.0703 -17.81 155.0838 C12H11+ 1 155.0855 -11.45 156.0565 C11H8O+ 1 156.057 -3.13 157.0631 C11H9O+ 1 157.0648 -10.95 158.0589 C10H8NO+ 2 158.06 -7.32 158.072 C11H10O+ 1 158.0726 -3.64 159.0435 C10H7O2+ 1 159.0441 -3.67 159.0676 C10H9NO+ 2 159.0679 -1.51 159.0794 C11H11O+ 1 159.0804 -6.66 160.052 C10H8O2+ 1 160.0519 1.01 160.0758 C10H10NO+ 2 160.0757 0.85 161.0472 C9H7NO2+ 2 161.0471 0.38 161.0592 C10H9O2+ 1 161.0597 -2.94 161.0815 C7H13O4+ 2 161.0808 4.14 162.0664 C10H10O2+ 1 162.0675 -6.87 163.037 C9H7O3+ 1 163.039 -12.16 163.0618 C9H9NO2+ 2 163.0628 -6.28 163.0742 C10H11O2+ 1 163.0754 -7.14 164.0697 C9H10NO2+ 2 164.0706 -5.68 165.0552 C9H9O3+ 2 165.0546 3.73 165.0743 C6H13O5+ 1 165.0757 -9.06 166.0628 C9H10O3+ 2 166.0624 2.2 166.0776 C13H10+ 1 166.0777 -0.62 167.047 C12H7O+ 1 167.0491 -12.61 167.0703 C9H11O3+ 2 167.0703 0.19 167.0852 C13H11+ 1 167.0855 -2.05 168.0569 C12H8O+ 1 168.057 -0.3 168.0799 C12H10N+ 2 168.0808 -4.93 169.0648 C12H9O+ 1 169.0648 0.2 170.0708 C12H10O+ 1 170.0726 -10.73 171.0467 C11H7O2+ 1 171.0441 15.29 171.0673 C11H9NO+ 2 171.0679 -3.58 171.0796 C12H11O+ 1 171.0804 -5.16 172.0509 C11H8O2+ 1 172.0519 -5.66 172.0757 C11H10NO+ 2 172.0757 -0.1 173.0595 C11H9O2+ 1 173.0597 -1.31 173.0844 C11H11NO+ 2 173.0835 5.28 174.057 C10H8NO2+ 1 174.055 11.68 174.067 C11H10O2+ 1 174.0675 -3.23 174.0922 C11H12NO+ 2 174.0913 4.9 175.0395 C10H7O3+ 2 175.039 3.27 175.063 C10H9NO2+ 2 175.0628 1.14 175.0741 C11H11O2+ 1 175.0754 -7.42 176.0699 C10H10NO2+ 2 176.0706 -4.05 176.0814 C11H12O2+ 1 176.0832 -10.29 177.0542 C10H9O3+ 2 177.0546 -2.16 177.0721 C14H9+ 2 177.0699 12.7 177.0883 C11H13O2+ 1 177.091 -15.52 178.0614 C10H10O3+ 2 178.0624 -5.97 178.0774 C14H10+ 1 178.0777 -1.43 179.0704 C10H11O3+ 2 179.0703 0.51 179.0848 C14H11+ 1 179.0855 -4.1 180.0566 C13H8O+ 1 180.057 -1.95 180.0857 C6H14NO5+ 1 180.0866 -5.49 181.0647 C13H9O+ 1 181.0648 -0.66 181.0854 C10H13O3+ 2 181.0859 -2.67 182.0717 C13H10O+ 1 182.0726 -5.2 182.0893 C9[13]CH13O3+ 1 182.0898 -2.98 183.0445 C12H7O2+ 1 183.0441 2.43 183.0798 C13H11O+ 1 183.0804 -3.71 184.0529 C12H8O2+ 1 184.0519 5.33 184.0781 C12H10NO+ 2 184.0757 13.14 184.0878 C13H12O+ 1 184.0883 -2.5 185.0591 C12H9O2+ 1 185.0597 -3.03 185.0947 C13H13O+ 1 185.0961 -7.38 186.0583 C11H8NO2+ 1 186.055 18.09 186.0656 C12H10O2+ 1 186.0675 -10.62 187.0387 C11H7O3+ 2 187.039 -1.43 187.0742 C12H11O2+ 1 187.0754 -6.33 188.071 C11H10NO2+ 2 188.0706 2.28 189.0551 C11H9O3+ 2 189.0546 2.29 189.0726 C15H9+ 2 189.0699 14.48 189.0927 C12H13O2+ 1 189.091 9.2 190.0624 C11H10O3+ 2 190.0624 -0.35 190.0738 C7H12NO5+ 2 190.071 14.56 190.0865 C11H12NO2+ 2 190.0863 1.4 191.0535 C7H11O6+ 3 191.055 -7.77 191.0698 C11H11O3+ 2 191.0703 -2.7 191.0851 C15H11+ 1 191.0855 -2.36 192.0653 C10H10NO3+ 2 192.0655 -1.04 192.0916 C15H12+ 1 192.0934 -8.99 193.0672 C14H9O+ 2 193.0648 12.6 193.0886 C14H11N+ 2 193.0886 -0.09 193.0986 C15H13+ 2 193.1012 -13.1 194.0723 C14H10O+ 1 194.0726 -1.47 194.097 C14H12N+ 2 194.0964 3.05 195.0452 C13H7O2+ 1 195.0441 6.04 195.08 C14H11O+ 1 195.0804 -2.21 195.1002 C11H15O3+ 2 195.1016 -7.11 196.0514 C13H8O2+ 1 196.0519 -2.68 196.0873 C14H12O+ 1 196.0883 -4.82 197.0593 C13H9O2+ 1 197.0597 -1.86 197.0954 C14H13O+ 1 197.0961 -3.53 198.0668 C13H10O2+ 1 198.0675 -3.73 198.0966 C6H16NO6+ 1 198.0972 -3 199.0746 C13H11O2+ 1 199.0754 -3.67 199.1129 C14H15O+ 2 199.1117 5.93 201.0556 C12H9O3+ 2 201.0546 4.81 201.0819 C12H11NO2+ 1 201.0784 17.03 202.0613 C12H10O3+ 2 202.0624 -5.87 202.0822 C9H14O5+ 3 202.0836 -6.57 203.0709 C12H11O3+ 2 203.0703 3.29 203.0937 C12H13NO2+ 2 203.0941 -1.97 204.0652 C11H10NO3+ 2 204.0655 -1.47 204.099 C11[13]CH13NO2+ 1 204.098 4.85 205.066 C15H9O+ 2 205.0648 6.12 205.0848 C12H13O3+ 2 205.0859 -5.29 206.0731 C15H10O+ 1 206.0726 2.56 206.0917 C12H14O3+ 2 206.0937 -9.93 207.08 C15H11O+ 1 207.0804 -1.95 207.1016 C12H15O3+ 2 207.1016 0.02 208.0522 C14H8O2+ 1 208.0519 1.55 208.0869 C15H12O+ 1 208.0883 -6.47 209.0594 C14H9O2+ 1 209.0597 -1.65 209.0957 C15H13O+ 1 209.0961 -1.91 209.1174 C12H17O3+ 2 209.1172 1 210.0668 C14H10O2+ 1 210.0675 -3.54 210.0967 C14[13]CH13O+ 1 210.1 -15.55 211.0747 C14H11O2+ 1 211.0754 -3.24 211.1104 C15H15O+ 1 211.1117 -6.4 212.047 C13H8O3+ 2 212.0468 0.99 212.0827 C14H12O2+ 1 212.0832 -2.18 212.1081 C14H14NO+ 3 212.107 5.05 213.0539 C13H9O3+ 2 213.0546 -3.24 213.09 C14H13O2+ 1 213.091 -4.62 214.0608 C13H10O3+ 2 214.0624 -7.47 214.0935 C14H14O2+ 1 214.0988 -24.81 215.0703 C13H11O3+ 2 215.0703 0.24 215.0935 C13H13NO2+ 2 215.0941 -2.69 215.1018 C14H15O2+ 1 215.1067 -22.35 216.0773 C13H12O3+ 2 216.0781 -3.65 216.1045 C13H14NO2+ 2 216.1019 11.99 217.0662 C16H9O+ 2 217.0648 6.33 217.0849 C13H13O3+ 2 217.0859 -4.82 218.0786 C9H14O6+ 2 218.0785 0.63 219.0456 C15H7O2+ 1 219.0441 6.85 219.0819 C16H11O+ 2 219.0804 6.66 220.0527 C15H8O2+ 1 220.0519 3.51 220.0888 C16H12O+ 2 220.0883 2.39 221.0594 C15H9O2+ 1 221.0597 -1.28 221.0954 C16H13O+ 1 221.0961 -3.12 222.0673 C15H10O2+ 1 222.0675 -1.23 222.0922 C15H12NO+ 3 222.0913 4.09 223.0748 C15H11O2+ 1 223.0754 -2.56 223.1076 C8H17NO6+ 2 223.105 11.5 224.0828 C15H12O2+ 1 224.0832 -1.69 224.1074 C15H14NO+ 3 224.107 2.01 225.055 C14H9O3+ 2 225.0546 1.52 225.0889 C15H13O2+ 1 225.091 -9.14 226.0614 C14H10O3+ 2 226.0624 -4.49 226.0966 C15H14O2+ 1 226.0988 -10.08 227.0703 C14H11O3+ 2 227.0703 0.22 227.1054 C15H15O2+ 1 227.1067 -5.41 228.0749 C13[13]CH11O3+ 1 228.0742 3.38 228.1047 C14H14NO2+ 2 228.1019 12.08 229.0479 C13H9O4+ 2 229.0495 -7.09 229.085 C14H13O3+ 2 229.0859 -4.19 229.1107 C14H15NO2+ 2 229.1097 4.06 230.0575 C13H10O4+ 2 230.0574 0.5 230.0804 C13H12NO3+ 2 230.0812 -3.45 231.0862 C10H15O6+ 3 231.0863 -0.48 231.0993 C14H15O3+ 2 231.1016 -9.68 232.0507 C16H8O2+ 1 232.0519 -4.9 232.0827 C9H14NO6+ 2 232.0816 5.03 233.0603 C16H9O2+ 1 233.0597 2.67 233.0827 C16H11NO+ 2 233.0835 -3.31 233.0961 C17H13O+ 1 233.0961 0.17 234.0673 C16H10O2+ 1 234.0675 -0.96 234.0899 C13H14O4+ 2 234.0887 5.31 234.1122 C13H16NO3+ 2 234.1125 -1.3 235.0753 C16H11O2+ 1 235.0754 -0.22 235.099 C16H13NO+ 2 235.0992 -0.79 236.0464 C15H8O3+ 2 236.0468 -1.81 236.0815 C16H12O2+ 1 236.0832 -7.1 236.107 C16H14NO+ 3 236.107 0.06 237.055 C15H9O3+ 2 237.0546 1.47 237.0907 C16H13O2+ 1 237.091 -1.28 237.1138 C16H15NO+ 2 237.1148 -4.47 238.0612 C15H10O3+ 2 238.0624 -5.18 238.0973 C16H14O2+ 1 238.0988 -6.25 238.1205 C13H18O4+ 2 238.12 2.41 239.0703 C15H11O3+ 2 239.0703 0.11 239.1067 C16H15O2+ 1 239.1067 0.06 240.0781 C15H12O3+ 2 240.0781 0.07 240.1074 C15H14NO2+ 1 240.1019 22.86 241.0492 C14H9O4+ 2 241.0495 -1.4 241.0853 C15H13O3+ 2 241.0859 -2.53 241.11 C14[13]CH14NO2+ 1 241.1058 17.33 242.058 C14H10O4+ 2 242.0574 2.8 242.0924 C15H14O3+ 2 242.0937 -5.59 243.0648 C14H11O4+ 2 243.0652 -1.55 243.0982 C15H15O3+ 2 243.1016 -13.97 244.073 C14H12O4+ 2 244.073 -0.15 244.1025 C14[13]CH15O3+ 1 244.1055 -12.11 245.0611 C17H9O2+ 1 245.0597 5.84 245.0774 C14H13O4+ 2 245.0808 -14.01 245.1033 C11H17O6+ 2 245.102 5.26 246.0714 C17H10O2+ 2 246.0675 15.71 246.0914 C17H12NO+ 3 246.0913 0.12 246.1106 C11H18O6+ 2 246.1098 3.3 247.0375 C16H7O3+ 2 247.039 -5.84 247.0751 C17H11O2+ 1 247.0754 -1.13 247.0982 C17H13NO+ 2 247.0992 -3.83 248.0457 C16H8O3+ 2 248.0468 -4.5 248.0823 C17H12O2+ 1 248.0832 -3.61 248.1062 C17H14NO+ 2 248.107 -3.07 249.0536 C16H9O3+ 2 249.0546 -4.07 249.0902 C17H13O2+ 1 249.091 -3.04 250.0619 C16H10O3+ 2 250.0624 -2.37 250.0946 C17H14O2+ 1 250.0988 -17 251.0703 C16H11O3+ 2 251.0703 0.3 251.106 C17H15O2+ 1 251.1067 -2.59 252.0776 C16H12O3+ 2 252.0781 -1.88 252.1057 C16H14NO2+ 1 252.1019 15.1 253.0493 C15H9O4+ 2 253.0495 -0.76 253.0839 C16H13O3+ 2 253.0859 -7.98 253.1088 C16H15NO2+ 2 253.1097 -3.67 254.0552 C15H10O4+ 2 254.0574 -8.47 254.091 C16H14O3+ 2 254.0937 -10.94 254.1175 C16H16NO2+ 2 254.1176 -0.07 255.0648 C15H11O4+ 2 255.0652 -1.32 255.1014 C16H15O3+ 2 255.1016 -0.74 256.0708 C15H12O4+ 2 256.073 -8.56 257.0455 C14H9O5+ 2 257.0444 4.25 257.0793 C15H13O4+ 2 257.0808 -5.99 257.1111 C16H17O3+ 1 257.1172 -23.7 258.0881 C15H14O4+ 2 258.0887 -2.34 258.1147 C15H16NO3+ 2 258.1125 8.58 259.0954 C15H15O4+ 2 259.0965 -4.13 259.1204 C15H17NO3+ 2 259.1203 0.55 260.1025 C15H16O4+ 2 260.1043 -6.91 261.055 C17H9O3+ 2 261.0546 1.6 261.0883 C18H13O2+ 1 261.091 -10.55 262.062 C17H10O3+ 2 262.0624 -1.81 262.0861 C17H12NO2+ 2 262.0863 -0.69 263.07 C17H11O3+ 2 263.0703 -0.88 263.0943 C17H13NO2+ 2 263.0941 0.93 264.0464 C19H6NO+ 3 264.0444 7.49 264.076 C17H12O3+ 2 264.0781 -8.03 264.1017 C17H14NO2+ 2 264.1019 -0.91 265.0499 C16H9O4+ 2 265.0495 1.42 265.086 C17H13O3+ 2 265.0859 0.19 265.1079 C14H17O5+ 2 265.1071 3.33 266.0544 C16H10O4+ 2 266.0574 -11.25 266.0916 C17H14O3+ 2 266.0937 -8.23 266.1158 C14H18O5+ 2 266.1149 3.38 267.0645 C16H11O4+ 2 267.0652 -2.65 267.1017 C17H15O3+ 2 267.1016 0.43 268.073 C16H12O4+ 2 268.073 -0.12 268.102 C16H14NO3+ 1 268.0968 19.3 269.0798 C16H13O4+ 2 269.0808 -3.66 269.1062 C15[13]CH14NO3+ 1 269.1007 20.4 270.088 C16H14O4+ 2 270.0887 -2.6 270.1129 C16H16NO3+ 2 270.1125 1.61 271.0594 C15H11O5+ 3 271.0601 -2.62 271.0941 C16H15O4+ 2 271.0965 -8.77 271.1176 C13H19O6+ 3 271.1176 -0.22 272.0658 C15H12O5+ 3 272.0679 -7.85 272.0969 C15H14NO4+ 1 272.0917 18.87 272.1283 C16H18NO3+ 2 272.1281 0.81 273.074 C15H13O5+ 3 273.0757 -6.24 273.1117 C16H17O4+ 2 273.1121 -1.57 274.0863 C18H12NO2+ 2 274.0863 0.31 275.0733 C21H9N+ 3 275.073 1.25 275.0927 C15H15O5+ 2 275.0914 4.74 276.0787 C18H12O3+ 2 276.0781 2.05 276.1014 C18H14NO2+ 2 276.1019 -1.89 277.0857 C18H13O3+ 2 277.0859 -0.87 277.106 C15H17O5+ 3 277.1071 -3.72 278.0564 C17H10O4+ 2 278.0574 -3.47 278.0888 C18H14O3+ 1 278.0937 -17.95 278.1155 C15H18O5+ 3 278.1149 2.27 279.0651 C17H11O4+ 2 279.0652 -0.43 279.0988 C18H15O3+ 2 279.1016 -9.97 280.0726 C17H12O4+ 2 280.073 -1.45 280.0976 C17H14NO3+ 2 280.0968 2.65 280.1321 C18H18NO2+ 2 280.1332 -4.08 281.0442 C16H9O5+ 2 281.0444 -0.8 281.078 C17H13O4+ 2 281.0808 -10.08 281.1146 C18H17O3+ 2 281.1172 -9.35 282.0854 C17H14O4+ 2 282.0887 -11.44 282.1215 C18H18O3+ 2 282.125 -12.45 283.0604 C16H11O5+ 2 283.0601 1.17 283.0966 C17H15O4+ 2 283.0965 0.29 283.123 C17[13]CH18O3+ 1 283.1289 -20.93 284.0667 C16H12O5+ 2 284.0679 -4.3 284.1001 C16[13]CH15O4+ 1 284.1004 -1.08 284.1279 C17H18NO3+ 2 284.1281 -0.87 285.0751 C16H13O5+ 2 285.0757 -2.43 285.1106 C17H17O4+ 2 285.1121 -5.31 286.109 C16H16NO4+ 1 286.1074 5.48 286.143 C17H20NO3+ 2 286.1438 -2.76 287.0911 C16H15O5+ 2 287.0914 -1.16 288.096 C15[13]CH15O5+ 1 288.0953 2.49 289.1077 C16H17O5+ 2 289.1071 2.08 290.0833 C18H12NO3+ 2 290.0812 7.51 290.1179 C19H16NO2+ 2 290.1176 1.36 291.0933 C18H13NO3+ 2 291.089 14.89 291.1227 C16H19O5+ 2 291.1227 -0.14 292.0966 C18H14NO3+ 2 292.0968 -0.75 292.1313 C16H20O5+ 2 292.1305 2.78 293.0812 C18H13O4+ 2 293.0808 1.41 293.1043 C18H15NO3+ 2 293.1046 -1.32 294.0867 C18H14O4+ 2 294.0887 -6.72 294.1127 C18H16NO3+ 2 294.1125 0.88 295.0967 C18H15O4+ 2 295.0965 0.62 296.0687 C17H12O5+ 2 296.0679 2.69 296.1271 C18H18NO3+ 2 296.1281 -3.45 297.0742 C17H13O5+ 2 297.0757 -5.08 297.1099 C18H17O4+ 2 297.1121 -7.45 298.0821 C17H14O5+ 2 298.0836 -5.05 298.1179 C18H18O4+ 2 298.12 -6.85 298.1434 C18H20NO3+ 2 298.1438 -1.32 299.0883 C17H15O5+ 2 299.0914 -10.45 299.1194 C17H17NO4+ 1 299.1152 13.93 300.0888 C16H14NO5+ 1 300.0866 7.21 300.1236 C17H18NO4+ 1 300.123 1.83 301.1288 C17H19NO4+ 2 301.1309 -6.98 302.1141 C17H18O5+ 2 302.1149 -2.44 302.1346 C16[13]CH19NO4+ 1 302.1348 -0.42 303.1195 C17H19O5+ 2 303.1227 -10.67 304.0969 C19H14NO3+ 2 304.0968 0.26 305.1032 C16H17O6+ 2 305.102 4 306.0763 C18H12NO4+ 1 306.0761 0.74 306.1119 C19H16NO3+ 2 306.1125 -1.79 307.0967 C19H15O4+ 2 307.0965 0.57 307.1196 C19H17NO3+ 2 307.1203 -2.4 308.0928 C18H14NO4+ 1 308.0917 3.38 308.1281 C19H18NO3+ 2 308.1281 -0.17 309.0782 C21H11NO2+ 2 309.0784 -0.8 309.1067 C19H17O4+ 2 309.1121 -17.74 310.0849 C21H12NO2+ 2 310.0863 -4.28 310.114 C19H18O4+ 2 310.12 -19.24 311.0918 C18H15O5+ 2 311.0914 1.37 312.0951 C17[13]CH15O5+ 1 312.0953 -0.64 312.1231 C18H18NO4+ 1 312.123 0.07 313.0962 C17H15NO5+ 1 313.0945 5.67 313.1258 C17[13]CH18NO4+ 1 313.1269 -3.65 313.1408 C19H21O4+ 2 313.1434 -8.54 314.1025 C17H16NO5+ 1 314.1023 0.59 314.1394 C18H20NO4+ 1 314.1387 2.31 315.1076 C17H17NO5+ 2 315.1101 -7.86 315.1428 C18H21NO4+ 2 315.1465 -11.85 316.1093 C16[13]CH17NO5+ 1 316.114 -14.97 316.1524 C18H22NO4+ 2 316.1543 -6.21 319.0853 C19H13NO4+ 1 319.0839 4.35 320.092 C19H14NO4+ 1 320.0917 0.71 320.1274 C20H18NO3+ 2 320.1281 -2.26 321.0984 C19H15NO4+ 1 321.0996 -3.69 322.0734 C18H12NO5+ 1 322.071 7.31 322.1062 C19H16NO4+ 1 322.1074 -3.54 322.1415 C17H22O6+ 2 322.1411 1.22 323.1154 C19H17NO4+ 1 323.1152 0.66 323.1501 C17H23O6+ 2 323.1489 3.8 324.1233 C19H18NO4+ 1 324.123 0.8 325.1085 C22H15NO2+ 2 325.1097 -3.73 325.1276 C18[13]CH18NO4+ 1 325.1269 1.91 326.114 C19H18O5+ 2 326.1149 -2.81 326.1392 C19H20NO4+ 1 326.1387 1.65 327.1129 C18H17NO5+ 1 327.1101 8.59 327.1441 C19H21NO4+ 1 327.1465 -7.26 328.1177 C18H18NO5+ 1 328.1179 -0.64 329.1219 C18H19NO5+ 2 329.1258 -11.73 330.1275 C17[13]CH19NO5+ 1 330.1297 -6.65 334.1079 C20H16NO4+ 1 334.1074 1.68 335.1138 C20H17NO4+ 1 335.1152 -4.33 336.0889 C19H14NO5+ 1 336.0866 6.64 336.1249 C20H18NO4+ 1 336.123 5.5 337.094 C19H15NO5+ 1 337.0945 -1.33 337.1245 C20H19NO4+ 1 337.1309 -18.97 338.1015 C19H16NO5+ 1 338.1023 -2.28 338.1395 C20H20NO4+ 1 338.1387 2.52 339.1467 C20H21NO4+ 1 339.1465 0.53 340.1204 C19H18NO5+ 1 340.1179 7.24 340.1539 C20H22NO4+ 1 340.1543 -1.17 341.1395 C20H21O5+ 1 341.1384 3.42 342.0962 C18H16NO6+ 2 342.0972 -2.89 342.1339 C19H20NO5+ 1 342.1336 0.97 343.1405 C19H21NO5+ 1 343.1414 -2.78 344.1436 C18[13]CH21NO5+ 1 344.1453 -4.97 351.1113 C20H17NO5+ 1 351.1101 3.46 352.1186 C20H18NO5+ 1 352.1179 1.97 353.1255 C19[13]CH18NO5+ 1 353.1219 10.2 358.1643 C20H24NO5+ 1 358.1649 -1.81 366.1338 C21H20NO5+ 1 366.1336 0.62 367.139 C21H21NO5+ 1 367.1414 -6.55 384.1473 C21H22NO6+ 2 384.1442 8.25 PK$NUM_PEAK: 428 PK$PEAK: m/z int. rel.int. 115.0544 1396 13 119.0489 1084 10 121.0643 884 8 123.0434 968 9 125.0593 1152 11 128.0608 708 7 130.0402 612 6 130.0647 1460 14 131.0492 1612 15 132.0563 1120 11 133.0525 7976 79 134.0564 820 8 135.0315 1684 16 135.0437 676 6 136.0519 864 8 137.0466 1252 12 137.0596 10524 104 138.0662 1532 15 139.0539 844 8 141.0706 944 9 143.0491 512 5 144.0567 936 9 145.0519 584 5 145.0645 4008 39 146.0605 1908 18 146.0724 816 8 147.0441 2376 23 147.0678 1668 16 147.0797 756 7 148.0516 2924 28 148.0757 2668 26 149.0588 2428 24 150.0548 6080 60 151.038 1104 10 151.0576 752 7 151.0747 2864 28 152.0685 4100 40 153.0554 672 6 153.0695 2180 21 154.0745 892 8 155.0508 540 5 155.0675 564 5 155.0838 656 6 156.0565 972 9 157.0631 572 5 158.0589 1936 19 158.072 1004 9 159.0435 1112 11 159.0676 648 6 159.0794 568 5 160.052 1612 15 160.0758 2564 25 161.0472 908 9 161.0592 3276 32 161.0815 1168 11 162.0664 852 8 163.037 564 5 163.0618 524 5 163.0742 1732 17 164.0697 2292 22 165.0552 832 8 165.0743 5996 59 166.0628 2420 23 166.0776 2532 25 167.047 776 7 167.0703 1340 13 167.0852 3804 37 168.0569 940 9 168.0799 588 5 169.0648 1852 18 170.0708 900 8 171.0467 564 5 171.0673 512 5 171.0796 1704 16 172.0509 652 6 172.0757 904 8 173.0595 2440 24 173.0844 584 5 174.057 1244 12 174.067 1580 15 174.0922 736 7 175.0395 796 7 175.063 2532 25 175.0741 2888 28 176.0699 9708 96 176.0814 5972 59 177.0542 3456 34 177.0721 2512 24 177.0883 1716 17 178.0614 1056 10 178.0774 4264 42 179.0704 4948 49 179.0848 5088 50 180.0566 1400 13 180.0857 1764 17 181.0647 6388 63 181.0854 13324 132 182.0717 4020 39 182.0893 1348 13 183.0445 600 5 183.0798 3488 34 184.0529 1144 11 184.0781 916 9 184.0878 1468 14 185.0591 1240 12 185.0947 672 6 186.0583 584 5 186.0656 636 6 187.0387 628 6 187.0742 1204 11 188.071 5500 54 189.0551 1312 13 189.0726 3296 32 189.0927 752 7 190.0624 2012 19 190.0738 1592 15 190.0865 2280 22 191.0535 564 5 191.0698 4888 48 191.0851 3748 37 192.0653 3772 37 192.0916 1764 17 193.0672 2968 29 193.0886 1500 14 193.0986 1460 14 194.0723 5132 50 194.097 1424 14 195.0452 904 8 195.08 15652 155 195.1002 1060 10 196.0514 1104 10 196.0873 7220 71 197.0593 5160 51 197.0954 3272 32 198.0668 4468 44 198.0966 1252 12 199.0746 7660 75 199.1129 508 5 201.0556 1528 15 201.0819 988 9 202.0613 844 8 202.0822 1292 12 203.0709 1112 11 203.0937 7164 71 204.0652 6840 67 204.099 1128 11 205.066 6556 64 205.0848 3056 30 206.0731 6664 66 206.0917 3216 31 207.08 16972 168 207.1016 6868 68 208.0522 2672 26 208.0869 8956 88 209.0594 6072 60 209.0957 10264 101 209.1174 964 9 210.0668 6224 61 210.0967 2372 23 211.0747 13144 130 211.1104 3552 35 212.047 1268 12 212.0827 10996 108 212.1081 1100 10 213.0539 1648 16 213.09 5592 55 214.0608 1984 19 214.0935 1644 16 215.0703 2356 23 215.0935 528 5 215.1018 616 6 216.0773 1584 15 216.1045 508 5 217.0662 2200 21 217.0849 1008 9 218.0786 3448 34 219.0456 616 6 219.0819 7504 74 220.0527 2500 24 220.0888 5336 52 221.0594 4808 47 221.0954 7740 76 222.0673 6152 60 222.0922 4332 42 223.0748 25312 250 223.1076 1924 19 224.0828 26012 257 224.1074 3000 29 225.055 4768 47 225.0889 14820 146 226.0614 4728 46 226.0966 7676 76 227.0703 22408 222 227.1054 6708 66 228.0749 5640 55 228.1047 1348 13 229.0479 700 6 229.085 3032 30 229.1107 760 7 230.0575 792 7 230.0804 700 6 231.0862 1236 12 231.0993 1284 12 232.0507 504 4 232.0827 1132 11 233.0603 4376 43 233.0827 2080 20 233.0961 1352 13 234.0673 6996 69 234.0899 4516 44 234.1122 3452 34 235.0753 29864 296 235.099 2424 24 236.0464 2584 25 236.0815 18664 185 236.107 6208 61 237.055 6824 67 237.0907 24512 242 237.1138 3724 36 238.0612 3940 39 238.0973 12428 123 238.1205 1088 10 239.0703 11140 110 239.1067 35728 354 240.0781 20928 207 240.1074 9004 89 241.0492 1208 11 241.0853 23132 229 241.11 2380 23 242.058 1496 14 242.0924 14004 138 243.0648 4880 48 243.0982 4400 43 244.073 2612 25 244.1025 1080 10 245.0611 660 6 245.0774 1148 11 245.1033 744 7 246.0714 1232 12 246.0914 1488 14 246.1106 824 8 247.0375 604 5 247.0751 6384 63 247.0982 1824 18 248.0457 952 9 248.0823 7140 70 248.1062 2248 22 249.0536 2752 27 249.0902 12136 120 250.0619 7060 69 250.0946 13832 137 251.0703 40220 398 251.106 19060 188 252.0776 36104 357 252.1057 13580 134 253.0493 4676 46 253.0839 19180 190 253.1088 5820 57 254.0552 2452 24 254.091 10972 108 254.1175 3048 30 255.0648 22896 226 255.1014 26076 258 256.0708 10040 99 257.0455 1232 12 257.0793 5620 55 257.1111 4012 39 258.0881 4560 45 258.1147 2604 25 259.0954 3284 32 259.1204 660 6 260.1025 1136 11 261.055 1332 13 261.0883 1436 14 262.062 1528 15 262.0861 3660 36 263.07 19292 191 263.0943 5272 52 264.0464 728 7 264.076 10252 101 264.1017 12380 122 265.0499 3088 30 265.086 31340 310 265.1079 6680 66 266.0544 1500 14 266.0916 19340 191 266.1158 6148 60 267.0645 6816 67 267.1017 100784 999 268.073 19068 189 268.102 34516 342 269.0798 20112 199 269.1062 8084 80 270.088 17632 174 270.1129 5576 55 271.0594 2104 20 271.0941 12152 120 271.1176 2144 21 272.0658 2208 21 272.0969 4556 45 272.1283 3980 39 273.074 1668 16 273.1117 2452 24 274.0863 1000 9 275.0733 800 7 275.0927 1328 13 276.0787 1968 19 276.1014 2652 26 277.0857 6784 67 277.106 2792 27 278.0564 1768 17 278.0888 13792 136 278.1155 4108 40 279.0651 19792 196 279.0988 14264 141 280.0726 15276 151 280.0976 17712 175 280.1321 1624 16 281.0442 1448 14 281.078 8092 80 281.1146 12308 122 282.0854 7300 72 282.1215 29272 290 283.0604 2660 26 283.0966 53104 526 283.123 8228 81 284.0667 1496 14 284.1001 16624 164 284.1279 5924 58 285.0751 5828 57 285.1106 17504 173 286.109 13152 130 286.143 1024 10 287.0911 14972 148 288.096 3032 30 289.1077 1052 10 290.0833 656 6 290.1179 1076 10 291.0933 1924 19 291.1227 636 6 292.0966 10880 107 292.1313 792 7 293.0812 10968 108 293.1043 10548 104 294.0867 10776 106 294.1127 15964 158 295.0967 73708 730 296.0687 7752 76 296.1271 8372 82 297.0742 3060 30 297.1099 10944 108 298.0821 3096 30 298.1179 10708 106 298.1434 4396 43 299.0883 3956 39 299.1194 7324 72 300.0888 5420 53 300.1236 38844 385 301.1288 11552 114 302.1141 2416 23 302.1346 2148 21 303.1195 700 6 304.0969 788 7 305.1032 1236 12 306.0763 732 7 306.1119 3648 36 307.0967 2048 20 307.1196 2660 26 308.0928 4572 45 308.1281 7492 74 309.0782 1020 10 309.1067 9436 93 310.0849 2560 25 310.114 23076 228 311.0918 48508 480 312.0951 10372 102 312.1231 9360 92 313.0962 4788 47 313.1258 2272 22 313.1408 2308 22 314.1025 10792 106 314.1394 5308 52 315.1076 3180 31 315.1428 2180 21 316.1093 772 7 316.1524 1412 13 319.0853 544 5 320.092 2480 24 320.1274 1160 11 321.0984 3216 31 322.0734 636 6 322.1062 1704 16 322.1415 1112 11 323.1154 3148 31 323.1501 700 6 324.1233 17804 176 325.1085 6552 64 325.1276 5644 55 326.114 6308 62 326.1392 5400 53 327.1129 3152 31 327.1441 2232 22 328.1177 15924 157 329.1219 4328 42 330.1275 728 7 334.1079 1612 15 335.1138 660 6 336.0889 1316 13 336.1249 1428 14 337.094 1252 12 337.1245 572 5 338.1015 712 7 338.1395 3412 33 339.1467 3868 38 340.1204 836 8 340.1539 2960 29 341.1395 1752 17 342.0962 1020 10 342.1339 10620 105 343.1405 4408 43 344.1436 1024 10 351.1113 1520 15 352.1186 2796 27 353.1255 672 6 358.1643 2104 20 366.1338 980 9 367.139 1116 11 384.1473 768 7 //