ACCESSION: MSBNK-KWR-KW107102
RECORD_TITLE: 1,4-bis(p-tolylamino)anthraquinone; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0gb9-0004900000-7acef66fb5a6d8fc5f52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  196.1121 C14H14N+ 1 196.1121 0.08
  296.1059 C21H14NO+ 1 296.107 -3.7
  312.1017 C21H14NO2+ 1 312.1019 -0.8
  313.1095 C21H15NO2+ 1 313.1097 -0.74
  327.1123 C21H15N2O2+ 1 327.1128 -1.43
  328.1201 C21H16N2O2+ 1 328.1206 -1.47
  374.1679 C28H22O+ 1 374.1665 3.8
  387.1467 C22H19N4O3+ 1 387.1452 3.88
  401.1643 C28H21N2O+ 1 401.1648 -1.25
  402.1683 C23H22N4O3+ 1 402.1686 -0.76
  404.1511 C27H20N2O2+ 1 404.1519 -2.07
  418.1672 C28H22N2O2+ 1 418.1676 -0.97
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  196.1121 5410.9 11
  296.1059 11929.9 26
  312.1017 68049.9 149
  313.1095 96835 212
  327.1123 216001 473
  328.1201 37110.1 81
  374.1679 2399 5
  387.1467 3666.6 8
  401.1643 325318.4 712
  402.1683 36984.3 80
  404.1511 43511.8 95
  418.1672 456174.1 999
//