MassBank Record: KW107104



 1,4-bis(p-tolylamino)anthraquinone; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW107104
RECORD_TITLE: 1,4-bis(p-tolylamino)anthraquinone; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1071

CH$NAME: 1,4-bis(p-tolylamino)anthraquinone CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C28H22N2O2 CH$EXACT_MASS: 418.1681 CH$SMILES: O=C(c(c(C(=O)c1c(Nc(ccc(c2)C)c2)ccc3Nc(ccc(c4)C)c4)ccc5)c5)c13 CH$IUPAC: InChI=1S/C28H22N2O2/c1-17-7-11-19(12-8-17)29-23-15-16-24(30-20-13-9-18(2)10-14-20)26-25(23)27(31)21-5-3-4-6-22(21)28(26)32/h3-16,29-30H,1-2H3 CH$LINK: CAS 128-80-3 CH$LINK: PUBCHEM CID:31416 CH$LINK: INCHIKEY TVRGPOFMYCMNRB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 29146 CH$LINK: COMPTOX DTXSID9044376
AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 65 eV FT-MS AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 41.673 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 419.1733 MS$FOCUSED_ION: PRECURSOR_M/Z 419.1754 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-0udi-0005900000-fa0e4d69e0bdce206415 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 181.0883 C13H11N+ 1 181.0886 -1.48 196.1123 C14H14N+ 1 196.1121 0.93 254.0964 C19H12N+ 1 254.0964 0.04 268.1122 C20H14N+ 1 268.1121 0.28 269.0839 C19H11NO+ 1 269.0835 1.4 269.1155 C15H15N3O2+ 1 269.1159 -1.26 270.1152 C19H14N2+ 1 270.1151 0.09 281.1071 C20H13N2+ 1 281.1073 -0.85 282.0915 C20H12NO+ 1 282.0913 0.43 282.1152 C20H14N2+ 1 282.1151 0.3 283.0991 C20H13NO+ 1 283.0992 -0.26 284.1071 C20H14NO+ 1 284.107 0.23 285.1107 C15H15N3O3+ 1 285.1108 -0.26 286.086 C19H12NO2+ 1 286.0863 -0.79 286.1465 C20H18N2+ 1 286.1464 0.12 293.1076 C21H13N2+ 1 293.1073 0.85 294.0915 C21H12NO+ 1 294.0913 0.41 295.0864 C20H11N2O+ 1 295.0866 -0.66 295.0993 C21H13NO+ 1 295.0992 0.37 295.1243 C21H15N2+ 1 295.123 4.48 296.1071 C21H14NO+ 1 296.107 0.32 297.0784 C20H11NO2+ 1 297.0784 0 297.1015 C20H13N2O+ 1 297.1022 -2.59 297.1387 C21H17N2+ 1 297.1386 0.16 298.0873 C20H12NO2+ 1 298.0863 3.44 298.1419 C16H18N4O2+ 1 298.1424 -1.64 299.1183 C20H15N2O+ 1 299.1179 1.22 300.1022 C20H14NO2+ 1 300.1019 1.1 301.1098 C20H15NO2+ 1 301.1097 0.24 309.1024 C21H13N2O+ 1 309.1022 0.38 310.0865 C21H12NO2+ 1 310.0863 0.65 310.1112 C21H14N2O+ 1 310.1101 3.68 311.0822 C20H11N2O2+ 1 311.0815 2.38 311.0943 C21H13NO2+ 1 311.0941 0.8 311.1182 C21H15N2O+ 1 311.1179 1.08 312.1017 C21H14NO2+ 1 312.1019 -0.51 313.109 C21H15NO2+ 1 313.1097 -2.4 314.1413 C21H18N2O+ 1 314.1414 -0.12 321.1025 C22H13N2O+ 1 321.1022 0.93 323.0816 C21H11N2O2+ 1 323.0815 0.4 324.1256 C22H16N2O+ 1 324.1257 -0.42 325.0974 C21H13N2O2+ 1 325.0972 0.61 325.1099 C22H15NO2+ 1 325.1097 0.5 326.0978 C25H12N+ 1 326.0964 4.15 326.1064 C21H14N2O2+ 1 326.105 4.31 326.1178 C22H16NO2+ 1 326.1176 0.74 327.1127 C21H15N2O2+ 1 327.1128 -0.31 337.0972 C22H13N2O2+ 1 337.0972 0.04 338.1048 C22H14N2O2+ 1 338.105 -0.45 339.1137 C22H15N2O2+ 1 339.1128 2.58 341.1286 C22H17N2O2+ 1 341.1285 0.52 350.1419 C24H18N2O+ 1 350.1414 1.46 357.1384 C26H17N2+ 1 357.1386 -0.64 358.1415 C21H18N4O2+ 1 358.1424 -2.48 358.1471 C26H18N2+ 1 358.1464 1.71 359.1542 C26H19N2+ 1 359.1543 -0.19 360.1575 C21H20N4O2+ 1 360.1581 -1.68 361.1699 C26H21N2+ 1 361.1699 -0.01 371.1543 C27H19N2+ 1 371.1543 0.14 373.1697 C27H21N2+ 1 373.1699 -0.5 374.1408 C26H18N2O+ 1 374.1414 -1.57 374.1727 C22H22N4O2+ 1 374.1737 -2.75 375.1495 C26H19N2O+ 1 375.1492 0.76 375.1855 C27H23N2+ 1 375.1856 -0.32 376.1523 C21H20N4O3+ 1 376.153 -1.89 377.1289 C25H17N2O2+ 1 377.1285 1.2 378.1494 C26H20NO2+ 1 378.1489 1.48 383.1544 C28H19N2+ 1 383.1543 0.3 384.1381 C28H18NO+ 1 384.1383 -0.44 384.1572 C23H20N4O2+ 1 384.1581 -2.37 385.1337 C27H17N2O+ 1 385.1335 0.33 386.1415 C27H18N2O+ 1 386.1414 0.46 387.1443 C22H19N4O3+ 1 387.1452 -2.35 388.1214 C26H16N2O2+ 1 388.1206 1.9 389.165 C27H21N2O+ 1 389.1648 0.43 390.168 C22H22N4O3+ 1 390.1686 -1.73 399.1494 C28H19N2O+ 1 399.1492 0.49 400.1569 C28H20N2O+ 1 400.157 -0.39 401.1645 C28H21N2O+ 1 401.1648 -0.87 402.1483 C28H20NO2+ 1 402.1489 -1.27 402.1676 C23H22N4O3+ 1 402.1686 -2.51 403.1438 C27H19N2O2+ 1 403.1441 -0.83 404.1509 C27H20N2O2+ 1 404.1519 -2.52 417.1592 C28H21N2O2+ 1 417.1598 -1.38 418.1669 C28H22N2O2+ 1 418.1676 -1.7 PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 181.0883 1161.2 1 196.1123 2064 2 254.0964 2044.1 2 268.1122 9120.5 9 269.0839 1022.1 1 269.1155 1121.2 1 270.1152 1405.3 1 281.1071 2534.6 2 282.0915 2534.3 2 282.1152 4029.8 4 283.0991 2431.1 2 284.1071 7045.9 7 285.1107 1335.9 1 286.086 1978.1 2 286.1465 2398.8 2 293.1076 1088.3 1 294.0915 3653.2 3 295.0864 2398.2 2 295.0993 7293.2 7 295.1243 1000.1 1 296.1071 20373.1 21 297.0784 17546.6 18 297.1015 1204.9 1 297.1387 8800.5 9 298.0873 3979.7 4 298.1419 1857.8 1 299.1183 2026.3 2 300.1022 3001 3 301.1098 3588.1 3 309.1024 5355.3 5 310.0865 9908.6 10 310.1112 1376.5 1 311.0822 5240.3 5 311.0943 29398 30 311.1182 1971.8 2 312.1017 173717.2 179 313.109 119733.5 123 314.1413 1482.5 1 321.1025 1690.6 1 323.0816 2930.9 3 324.1256 1566.8 1 325.0974 6083.1 6 325.1099 4705.6 4 326.0978 969.1 1 326.1064 2893.2 2 326.1178 3787.4 3 327.1127 290628.3 300 337.0972 5165.5 5 338.1048 90950 94 339.1137 18606.3 19 341.1286 1225.2 1 350.1419 1090.5 1 357.1384 4477.6 4 358.1415 1185.4 1 358.1471 1222.7 1 359.1542 17663.4 18 360.1575 2924.1 3 361.1699 2454.6 2 371.1543 5624.9 5 373.1697 35315.6 36 374.1408 989.3 1 374.1727 7690 7 375.1495 7573.9 7 375.1855 1895.7 1 376.1523 1619.3 1 377.1289 2646.4 2 378.1494 1116.2 1 383.1544 26782.5 27 384.1381 1210.7 1 384.1572 6296.8 6 385.1337 15727.3 16 386.1415 36592.5 37 387.1443 6067.2 6 388.1214 1357.7 1 389.165 22417.9 23 390.168 4825.9 4 399.1494 25973.8 26 400.1569 96416.9 99 401.1645 965705.3 999 402.1483 13993 14 402.1676 224482.7 232 403.1438 71583.5 74 404.1509 40269.9 41 417.1592 114482.7 118 418.1669 274627.2 284 //

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