ACCESSION: MSBNK-BAFG-CSL2311094462
RECORD_TITLE: N,N`-diphenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-003r-6900000000-63f9241a321c64881ea2
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  52.0346 3.1 47
  54.0398 0.8 12
  64.0355 2.2 33
  65.0437 4.9 75
  66.0496 4.8 74
  74.0186 1.3 20
  75.026 2.2 33
  76.0317 1.3 20
  77.0425 18.5 285
  78.0442 7.3 112
  79.0444 1.3 20
  80.0533 64.8 999
  87.0285 1 15
  88.0329 1.5 23
  89.041 8.8 135
  90.0415 7.8 120
  91.0449 5 77
  92.0503 1.7 26
  93.0601 2.4 37
  101.0394 2.9 44
  102.0466 4.2 64
  103.0537 3 46
  104.0559 0.8 12
  105.0466 1.8 27
  106.0531 0.9 13
  107.0614 13.7 211
  113.0386 4.8 74
  114.0453 4.5 69
  115.0546 9.7 149
  116.0586 2.6 40
  117.058 3.1 47
  118.052 1 15
  126.05 2.7 41
  127.0548 8.8 135
  128.0605 19.4 299
  129.0668 7.6 117
  130.0646 2.3 35
  138.0458 1.1 16
  139.0548 21.5 331
  140.0509 20.1 309
  141.0529 6.1 94
  143.0755 1 15
  153.057 0.8 12
  154.0658 7.1 109
  155.0698 3.9 60
  164.0522 2.3 35
  165.0575 1.8 27
  166.0656 12 185
  167.0729 10.5 161
  168.0718 1.2 18
  181.0764 4.9 75
  182.0809 2.1 32
//