ACCESSION: MSBNK-BAFG-CSL2311094466
RECORD_TITLE: N,N`-diphenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-05o0-1900000000-ba65793a38f5d9019b5d
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  53.0439 2.7 15
  65.0426 3.9 22
  66.0505 7.4 43
  77.0412 14.5 84
  78.0446 5.8 33
  79.0455 2.5 14
  80.0529 59.3 345
  81.0595 10.6 61
  90.037 3.3 19
  91.0437 7.2 41
  92.0508 2.9 16
  93.0585 12.1 70
  104.0527 1.7 9
  105.0455 3.2 18
  106.0533 5 29
  107.062 171.7 999
  115.0543 7.3 42
  116.058 5.2 30
  117.0579 5.5 32
  118.0531 19.6 114
  127.0541 6.8 39
  128.0617 21.8 126
  129.069 29.7 172
  130.0701 21.8 126
  131.0694 2.9 16
  139.0533 10.3 59
  140.0545 13.7 79
  141.0538 3.8 22
  141.0682 4.8 27
  142.0671 3.9 22
  143.0725 10.1 58
  144.0782 5.5 32
  154.0656 9 52
  155.0694 10.7 62
  156.0806 24.6 143
  157.0856 12.3 71
  166.0653 57.2 332
  167.0721 60.2 350
  168.0785 58.9 342
  169.0762 15 87
  181.0759 9.8 57
  182.0835 28.9 168
  183.0917 90.3 525
  184.0995 110 640
  193.0719 2.3 13
//