ACCESSION: MSBNK-KWR-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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