ACCESSION: MSBNK-BAFG-CSL2311094459
RECORD_TITLE: N,N`-diphenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-005i-9500000000-137f4d1c29a907f09c7f
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  52.0242 0.6 42
  52.0332 1.7 120
  54.0391 0.9 63
  64.0314 0.9 63
  65.0424 4.6 325
  66.0508 1.7 120
  74.0179 3.7 262
  75.0274 5.9 418
  76.0316 2.8 198
  77.0412 11.2 793
  78.0468 3.3 233
  79.0499 0.7 49
  80.0528 14.1 999
  85.0101 0.7 49
  86.0167 1.4 99
  87.0246 2.8 198
  88.0304 2.7 191
  89.0401 9.2 651
  90.0442 2.4 170
  93.0572 0.5 35
  98.0173 1.1 77
  99.0219 0.6 42
  101.0383 1.5 106
  102.0474 2.8 198
  103.0514 1.1 77
  107.0585 0.6 42
  113.0386 4.2 297
  114.0423 2.6 184
  115.054 3.4 240
  116.0548 1.1 77
  126.0465 2.1 148
  127.0542 4 283
  128.0597 4.8 340
  129.0635 0.9 63
  130.0632 0.5 35
  137.0373 1.3 92
  138.0469 1.5 106
  139.0537 6.7 474
  140.051 4.3 304
  141.0532 0.9 63
  153.0605 0.6 42
  154.0644 0.9 63
  165.0554 0.5 35
  166.0659 1.3 92
//