ACCESSION: MSBNK-KWR-KW107103
RECORD_TITLE: 1,4-bis(p-tolylamino)anthraquinone; LC-ESI-ITFT; MS2; CE: 35 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 35 eV FT-MS II
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: splash10-014i-0000900000-e032590695e78c6c1a79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
296.1072 C21H14NO+ 1 296.107 0.84
297.0786 C20H11NO2+ 1 297.0784 0.72
297.1389 C21H17N2+ 1 297.1386 0.77
310.0865 C21H12NO2+ 1 310.0863 0.65
311.0943 C21H13NO2+ 1 311.0941 0.8
312.1021 C21H14NO2+ 1 312.1019 0.66
312.1265 C21H16N2O+ 1 312.1257 2.5
313.11 C21H15NO2+ 1 313.1097 1.01
327.1131 C21H15N2O2+ 1 327.1128 0.81
328.1211 C21H16N2O2+ 1 328.1206 1.32
338.1052 C22H14N2O2+ 1 338.105 0.64
339.1129 C22H15N2O2+ 1 339.1128 0.33
359.1547 C26H19N2+ 1 359.1543 1.08
373.1702 C27H21N2+ 1 373.1699 0.65
383.155 C28H19N2+ 1 383.1543 1.97
385.1338 C27H17N2O+ 1 385.1335 0.73
386.1417 C27H18N2O+ 1 386.1414 0.77
389.1654 C27H21N2O+ 1 389.1648 1.53
399.1502 C28H19N2O+ 1 399.1492 2.47
400.1579 C28H20N2O+ 1 400.157 2.13
401.1657 C28H21N2O+ 1 401.1648 2.09
402.1494 C28H20NO2+ 1 402.1489 1.47
402.1682 C23H22N4O3+ 1 402.1686 -1.22
403.1451 C27H19N2O2+ 1 403.1441 2.42
404.1531 C27H20N2O2+ 1 404.1519 2.91
417.1605 C28H21N2O2+ 1 417.1598 1.84
418.1676 C28H22N2O2+ 1 418.1676 0.13
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
296.1072 2878.3 2
297.0786 2072.9 1
297.1389 1561.3 1
310.0865 1475.5 1
311.0943 4572.8 3
312.1021 29815.7 21
312.1265 1869.1 1
313.11 14764.9 10
327.1131 41094.7 29
328.1211 3768.2 2
338.1052 16190.7 11
339.1129 5140.5 3
359.1547 2886.9 2
373.1702 5794.2 4
383.155 2713.8 1
385.1338 2552.7 1
386.1417 5007.5 3
389.1654 4394.4 3
399.1502 3577.1 2
400.1579 19675.6 14
401.1657 184545.3 133
402.1494 2279.1 1
402.1682 1544.3 1
403.1451 16109.8 11
404.1531 3729.5 2
417.1605 34603.4 25
418.1676 1375842.8 999
//
