ACCESSION: MSBNK-BAFG-CSL2311094465
RECORD_TITLE: N,N`-diphenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: N,N`-diphenyl-p-phenylenediamine
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₈H₁₆N₂
CH$EXACT_MASS: 260.1313
CH$SMILES: N(c1ccccc1)c2ccc(Nc3ccccc3)cc2
CH$IUPAC: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H
CH$LINK: CAS 74-31-7
CH$LINK: INCHIKEY UTGQNNCQYDRXCH-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.544 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 261.1386
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-001i-0900000000-7631ad7488cb059155e2
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  66.0497 5.3 10
  77.0415 5.3 10
  80.0526 26.4 54
  81.0601 12.2 25
  93.0583 9.3 19
  106.0526 5.2 10
  107.0615 126.4 259
  117.0571 4.9 10
  118.0531 18.6 38
  128.061 11 22
  129.0692 23.7 48
  130.0705 19.6 40
  140.055 7.5 15
  143.0734 10.1 20
  144.0789 7.9 16
  154.0639 4.9 10
  155.0698 5.7 11
  156.0803 24.6 50
  157.0863 22.3 45
  166.0651 46 94
  167.0726 45.1 92
  168.0784 80 164
  169.0845 32.5 66
  181.0757 6.3 12
  182.083 28.1 57
  183.0916 170.8 351
  184.0989 485.8 999
  261.1322 7.9 16
//