MassBank Record: AU204505



 D617; 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

ACCESSION: AU204505
RECORD_TITLE: D617; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: , Nikiforos Alygizakis, 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 2045

CH$NAME: D617 CH$NAME: 2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H26N2O2 CH$EXACT_MASS: 290.1994281 CH$SMILES: CNCCCC(C#N)(C(C)C)C1=CC(OC)=C(OC)C=C1 CH$IUPAC: InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3 CH$LINK: CAS 34245-14-2 CH$LINK: CHEBI 83528 CH$LINK: PUBCHEM CID:93168 CH$LINK: INCHIKEY WLOBUUJURNEQCL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 84112 CH$LINK: COMPTOX DTXSID40891459
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.1 min AC$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 291.2066 MS$FOCUSED_ION: PRECURSOR_M/Z 291.2067 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0udi-0900000000-991717d07573881d2407 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 107.0471 C7H7O+ 1 107.0491 -18.79 115.0536 C9H7+ 1 115.0542 -5.05 116.0517 C8H6N+ 1 116.0495 18.91 116.0604 C9H8+ 1 116.0621 -14.18 117.0566 C8H7N+ 1 117.0573 -6.05 117.0686 C9H9+ 1 117.0699 -10.65 118.0404 C8H6O+ 1 118.0413 -7.62 118.0639 C8H8N+ 1 118.0651 -10.44 119.0482 C8H7O+ 1 119.0491 -7.77 119.0842 C9H11+ 1 119.0855 -11.46 120.0543 C6H6N3+ 2 120.0556 -10.67 120.0795 C8H10N+ 1 120.0808 -10.25 121.0638 C8H9O+ 1 121.0648 -8.4 122.035 C7H6O2+ 1 122.0362 -10.19 122.0699 C3H10N2O3+ 2 122.0686 10.97 122.0961 C8H12N+ 1 122.0964 -2.6 123.0428 C7H7O2+ 1 123.0441 -10.14 123.0783 C8H11O+ 1 123.0804 -17.31 124.0511 C7H8O2+ 1 124.0519 -6.63 126.1266 C8H16N+ 1 126.1277 -9.2 127.0532 C10H7+ 1 127.0542 -8.12 128.0484 C9H6N+ 1 128.0495 -8.64 128.0611 C10H8+ 1 128.0621 -7.53 129.0555 C9H7N+ 1 129.0573 -14.08 129.0687 C10H9+ 1 129.0699 -8.77 130.0401 C9H6O+ 1 130.0413 -9.39 130.0637 C9H8N+ 1 130.0651 -10.76 131.0718 C9H9N+ 1 131.073 -8.89 131.0855 C10H11+ 1 131.0855 -0.09 132.0438 C8H6NO+ 1 132.0444 -4.35 132.0536 C4H8N2O3+ 2 132.0529 4.62 132.0802 C9H10N+ 1 132.0808 -4.33 133.0264 C8H5O2+ 1 133.0284 -14.84 133.0515 C8H7NO+ 1 133.0522 -5.41 133.0641 C9H9O+ 1 133.0648 -5.48 134.0364 C8H6O2+ 1 134.0362 0.97 134.0718 C9H10O+ 1 134.0726 -6.29 135.0792 C9H11O+ 1 135.0804 -9.47 138.0663 C8H10O2+ 1 138.0675 -9.27 139.0729 C8H11O2+ 1 139.0754 -17.63 140.0487 C10H6N+ 1 140.0495 -5.42 141.0686 C11H9+ 2 141.0699 -9.31 142.0639 C10H8N+ 1 142.0651 -8.35 143.0479 C10H7O+ 1 143.0491 -8.45 143.0715 C10H9N+ 1 143.073 -10.01 143.0843 C11H11+ 2 143.0855 -8.78 144.0556 C10H8O+ 1 144.057 -9.18 144.0796 C10H10N+ 1 144.0808 -8.2 145.0848 C5H11N3O2+ 2 145.0846 1.31 146.059 C9H8NO+ 1 146.06 -6.79 146.0951 C10H12N+ 1 146.0964 -9.25 147.043 C9H7O2+ 1 147.0441 -6.91 147.0641 C4H9N3O3+ 2 147.0638 2.03 147.078 C10H11O+ 1 147.0804 -16.76 147.1006 C5H13N3O2+ 2 147.1002 2.29 148.0374 C8H6NO2+ 1 148.0393 -12.71 148.0497 C9H8O2+ 1 148.0519 -15.01 148.0844 C5H12N2O3+ 2 148.0842 0.98 149.0581 C9H9O2+ 1 149.0597 -11.07 149.0947 C10H13O+ 1 149.0961 -9.1 151.0743 C9H11O2+ 1 151.0754 -6.73 152.0614 C12H8+ 1 152.0621 -4.34 153.0675 C7H9N2O2+ 2 153.0659 11.06 153.0782 C8H11NO2+ 1 153.0784 -1.19 154.0632 C11H8N+ 1 154.0651 -12.29 154.0762 C12H10+ 2 154.0777 -9.89 155.0591 C10H7N2+ 1 155.0604 -8.42 155.0733 C11H9N+ 1 155.073 2.3 156.0433 C10H6NO+ 1 156.0444 -6.96 156.0794 C11H10N+ 1 156.0808 -8.73 157.05 C10H7NO+ 1 157.0522 -14.09 157.0633 C11H9O+ 1 157.0648 -9.38 157.0862 C11H11N+ 1 157.0886 -15.24 157.102 C12H13+ 1 157.1012 5.56 158.0706 C11H10O+ 1 158.0726 -12.45 158.0953 C11H12N+ 1 158.0964 -7.33 159.0425 C10H7O2+ 1 159.0441 -9.99 159.0668 C10H9NO+ 1 159.0679 -6.54 159.0789 C11H11O+ 1 159.0804 -9.49 160.0393 C9H6NO2+ 1 160.0393 -0.23 160.0491 C10H8O2+ 1 160.0519 -17.63 160.0744 C10H10NO+ 1 160.0757 -7.83 160.0866 C11H12O+ 1 160.0883 -10.6 161.0589 C10H9O2+ 1 161.0597 -4.76 161.0788 C5H11N3O3+ 1 161.0795 -4.04 161.0941 C11H13O+ 1 161.0961 -12.58 162.0666 C10H10O2+ 1 162.0675 -5.57 162.0885 C10H12NO+ 1 162.0913 -17.68 162.097 C6H14N2O3+ 1 162.0999 -17.93 162.1148 C10H14N2+ 1 162.1151 -2.07 163.0738 C10H11O2+ 1 163.0754 -9.58 164.0822 C10H12O2+ 1 164.0832 -5.94 165.0687 C13H9+ 2 165.0699 -7.15 165.0898 C10H13O2+ 1 165.091 -7.29 166.0781 C13H10+ 1 166.0777 2.17 167.0851 C13H11+ 1 167.0855 -2.37 168.0825 C12H10N+ 1 168.0808 10.54 169.0501 C11H7NO+ 1 169.0522 -12.44 169.0629 C12H9O+ 1 169.0648 -11.29 170.0583 C11H8NO+ 1 170.06 -10 170.0702 C12H10O+ 1 170.0726 -14.18 170.0958 C12H12N+ 1 170.0964 -3.75 171.0671 C11H9NO+ 1 171.0679 -4.74 171.0793 C12H11O+ 1 171.0804 -6.56 171.1024 C12H13N+ 1 171.1043 -10.87 173.0586 C11H9O2+ 1 173.0597 -6.25 173.0812 C11H11NO+ 1 173.0835 -13.41 174.0528 C10H8NO2+ 1 174.055 -12.28 174.0905 C11H12NO+ 1 174.0913 -5.08 175.0608 C10H9NO2+ 1 175.0628 -11.03 175.0725 C11H11O2+ 1 175.0754 -16.15 175.0939 C6H13N3O3+ 1 175.0951 -6.86 175.1129 C12H15O+ 1 175.1117 6.89 176.0697 C10H10NO2+ 1 176.0706 -5.4 176.0815 C11H12O2+ 1 176.0832 -9.51 176.1058 C11H14NO+ 1 176.107 -6.85 177.0717 C14H9+ 1 177.0699 10.51 177.09 C11H13O2+ 1 177.091 -5.53 178.0947 C9H12N3O+ 1 178.0975 -15.45 179.0866 C14H11+ 1 179.0855 6.21 179.1049 C11H15O2+ 1 179.1067 -9.74 181.0644 C13H9O+ 1 181.0648 -1.99 182.0718 C13H10O+ 1 182.0726 -4.44 182.0959 C13H12N+ 1 182.0964 -2.74 183.1018 C13H13N+ 1 183.1043 -13.26 184.0761 C12H10NO+ 1 184.0757 2.3 184.1123 C13H14N+ 1 184.1121 1.48 185.0581 C12H9O2+ 1 185.0597 -8.62 185.0831 C12H11NO+ 1 185.0835 -2.23 185.0941 C13H13O+ 1 185.0961 -10.49 186.0554 C11H8NO2+ 1 186.055 2.6 186.0905 C12H12NO+ 1 186.0913 -4.68 187.0615 C11H9NO2+ 1 187.0628 -6.67 187.0976 C12H13NO+ 1 187.0992 -8.29 188.1034 C12H14NO+ 1 188.107 -19.25 189.0763 C11H11NO2+ 1 189.0784 -11.36 189.0887 C12H13O2+ 1 189.091 -12.37 190.085 C11H12NO2+ 1 190.0863 -6.4 190.1078 C11H14N2O+ 1 190.1101 -12.06 191.1061 C12H15O2+ 1 191.1067 -2.93 192.1149 C12H16O2+ 1 192.1145 1.95 196.0861 C14H12O+ 1 196.0883 -11.1 197.0956 C14H13O+ 1 197.0961 -2.69 198.0674 C13H10O2+ 1 198.0675 -0.65 198.0909 C13H12NO+ 1 198.0913 -2.46 199.0752 C13H11O2+ 1 199.0754 -0.55 199.0989 C13H13NO+ 1 199.0992 -1.23 200.069 C12H10NO2+ 1 200.0706 -8.04 200.1054 C13H14NO+ 1 200.107 -8.01 201.0782 C12H11NO2+ 1 201.0784 -1.31 201.0912 C13H13O2+ 1 201.091 1.09 201.1141 C13H15NO+ 1 201.1148 -3.58 202.1214 C13H16NO+ 1 202.1226 -6.16 203.093 C12H13NO2+ 1 203.0941 -5.51 203.1164 C12H15N2O+ 1 203.1179 -7.57 204.1003 C12H14NO2+ 1 204.1019 -7.7 205.1053 C16H13+ 1 205.1012 19.95 205.1315 C12H17N2O+ 1 205.1335 -9.87 206.1156 C12H16NO2+ 1 206.1176 -9.34 206.138 C12H18N2O+ 1 206.1414 -16.14 212.1071 C14H14NO+ 1 212.107 0.61 213.09 C14H13O2+ 1 213.091 -4.9 214.0836 C13H12NO2+ 1 214.0863 -12.21 214.1221 C14H16NO+ 1 214.1226 -2.68 215.0922 C13H13NO2+ 1 215.0941 -8.76 215.1241 C9H17N3O3+ 1 215.1264 -10.74 216.1014 C13H14NO2+ 1 216.1019 -2.15 217.1038 C17H13+ 1 217.1012 12.09 218.1183 C13H16NO2+ 1 218.1176 3.28 229.1075 C14H15NO2+ 1 229.1097 -9.76 230.1162 C14H16NO2+ 1 230.1176 -5.71 231.1108 C13H15N2O2+ 1 231.1128 -8.51 232.1188 C13H16N2O2+ 1 232.1206 -7.86 233.128 C13H17N2O2+ 1 233.1285 -1.85 234.1324 C13H18N2O2+ 2 234.1363 -16.62 244.1322 C15H18NO2+ 1 244.1332 -4.09 245.1374 C15H19NO2+ 1 245.141 -14.92 247.1444 C14H19N2O2+ 1 247.1441 1.23 PK$NUM_PEAK: 178 PK$PEAK: m/z int. rel.int. 107.0471 420 6 115.0536 6068 98 116.0517 656 10 116.0604 1224 19 117.0566 984 15 117.0686 2764 44 118.0404 1424 23 118.0639 1008 16 119.0482 3448 55 119.0842 824 13 120.0543 1692 27 120.0795 500 8 121.0638 9116 147 122.035 1868 30 122.0699 1136 18 122.0961 460 7 123.0428 6380 103 123.0783 460 7 124.0511 4664 75 126.1266 352 5 127.0532 724 11 128.0484 1816 29 128.0611 2736 44 129.0555 532 8 129.0687 2948 47 130.0401 1224 19 130.0637 1836 29 131.0718 1464 23 131.0855 880 14 132.0438 1932 31 132.0536 2720 44 132.0802 1948 31 133.0264 640 10 133.0515 1636 26 133.0641 7792 126 134.0364 468 7 134.0718 7816 126 135.0792 2840 45 138.0663 9032 146 139.0729 2752 44 140.0487 484 7 141.0686 1284 20 142.0639 2000 32 143.0479 712 11 143.0715 2036 32 143.0843 908 14 144.0556 5656 91 144.0796 5740 92 145.0848 1072 17 146.059 16704 270 146.0951 2460 39 147.043 2452 39 147.0641 2256 36 147.078 6924 112 147.1006 524 8 148.0374 536 8 148.0497 1040 16 148.0844 1564 25 149.0581 5792 93 149.0947 2100 33 151.0743 61704 999 152.0614 1016 16 153.0675 976 15 153.0782 544 8 154.0632 1020 16 154.0762 732 11 155.0591 1620 26 155.0733 608 9 156.0433 2628 42 156.0794 2976 48 157.05 360 5 157.0633 1440 23 157.0862 1752 28 157.102 360 5 158.0706 1700 27 158.0953 1192 19 159.0425 396 6 159.0668 7052 114 159.0789 5520 89 160.0393 1200 19 160.0491 768 12 160.0744 11088 179 160.0866 7660 124 161.0589 5716 92 161.0788 1264 20 161.0941 4668 75 162.0666 3052 49 162.0885 388 6 162.097 636 10 162.1148 532 8 163.0738 1928 31 164.0822 3384 54 165.0687 1020 16 165.0898 14852 240 166.0781 504 8 167.0851 484 7 168.0825 336 5 169.0501 356 5 169.0629 472 7 170.0583 1796 29 170.0702 628 10 170.0958 600 9 171.0671 1740 28 171.0793 1320 21 171.1024 1092 17 173.0586 316 5 173.0812 3888 62 174.0528 3316 53 174.0905 13060 211 175.0608 2008 32 175.0725 2148 34 175.0939 2232 36 175.1129 316 5 176.0697 3556 57 176.0815 3040 49 176.1058 772 12 177.0717 572 9 177.09 9276 150 178.0947 1376 22 179.0866 360 5 179.1049 832 13 181.0644 588 9 182.0718 820 13 182.0959 384 6 183.1018 384 6 184.0761 1720 27 184.1123 412 6 185.0581 432 6 185.0831 1404 22 185.0941 1044 16 186.0554 432 6 186.0905 5360 86 187.0615 1420 22 187.0976 4160 67 188.1034 1304 21 189.0763 2624 42 189.0887 1464 23 190.085 1864 30 190.1078 1296 20 191.1061 1576 25 192.1149 1488 24 196.0861 608 9 197.0956 1396 22 198.0674 364 5 198.0909 1160 18 199.0752 372 6 199.0989 2432 39 200.069 1268 20 200.1054 1640 26 201.0782 816 13 201.0912 608 9 201.1141 708 11 202.1214 1384 22 203.093 4728 76 203.1164 1348 21 204.1003 3632 58 205.1053 892 14 205.1315 1184 19 206.1156 364 5 206.138 320 5 212.1071 568 9 213.09 468 7 214.0836 796 12 214.1221 4248 68 215.0922 776 12 215.1241 996 16 216.1014 1636 26 217.1038 676 10 218.1183 540 8 229.1075 476 7 230.1162 1324 21 231.1108 1940 31 232.1188 964 15 233.128 5560 90 234.1324 696 11 244.1322 1632 26 245.1374 408 6 247.1444 1812 29 //