ACCESSION: MSBNK-BAFG-CSL2311094458
RECORD_TITLE: N,N`-diphenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0040-9600000000-54e9e3ea13fbb82a54de
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  52.0218 0.5 17
  52.0326 1.6 55
  53.0449 13.1 455
  54.0403 1 34
  64.0344 1.3 45
  65.026 0.4 13
  65.0424 5.9 205
  66.0502 1.7 59
  67.0447 0.4 13
  74.017 2.8 97
  75.0256 5.4 187
  76.0308 1.2 41
  77.0418 13.3 462
  78.0442 5.9 205
  79.042 0.7 24
  79.0527 0.5 17
  80.0527 28.7 999
  86.0162 1.1 38
  87.0239 3.4 118
  88.0298 1.1 38
  89.0242 0.6 20
  89.0402 9.9 344
  90.0332 1.3 45
  90.0437 3.3 114
  91.0438 0.8 27
  91.0533 0.7 24
  92.0514 0.6 20
  93.0577 0.9 31
  98.0156 0.9 31
  99.0217 0.5 17
  101.0397 2.5 87
  102.0462 3.6 125
  103.0506 1.7 59
  104.0528 0.5 17
  105.0452 0.9 31
  107.0601 1.8 62
  113.0378 6.9 240
  114.0344 0.7 24
  114.0438 2.3 80
  115.0367 0.5 17
  115.0544 4.6 160
  116.0566 1.5 52
  126.047 2.2 76
  127.0545 6.8 236
  127.0782 0.5 17
  128.0589 8.5 295
  129.065 2.4 83
  130.0646 0.8 27
  137.0388 1.4 48
  138.0437 1.4 48
  139.0535 10.5 365
  140.0514 7.9 274
  141.0518 1.4 48
  153.0585 1.4 48
  154.0648 2.7 93
  155.0658 0.7 24
  164.0487 1.1 38
  165.0561 0.9 31
  166.0637 2.8 97
  167.0701 1.5 52
  181.078 1.4 48
//