ACCESSION: MSBNK-BAFG-CSL2311094460
RECORD_TITLE: N,N`-diphenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-002r-9300000000-36a9d5627c03c2933595
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  52.0335 2 246
  54.0397 0.9 111
  54.0495 0.5 61
  62.0415 0.5 61
  64.0319 1.9 234
  65.0414 3.5 431
  66.0502 0.6 74
  73.0116 0.6 74
  74.0183 4.5 555
  75.0256 5.5 678
  76.0341 2.2 271
  77.0411 6.4 789
  78.0467 1.7 209
  79.0422 0.5 61
  80.0519 8.1 999
  85.0089 0.8 98
  86.0156 3.2 394
  87.0245 3.5 431
  88.0295 1.8 222
  89.0396 6.1 752
  90.0452 1.2 148
  93.0583 0.4 49
  98.015 1 123
  99.0227 0.8 98
  100.0252 0.5 61
  101.0402 0.6 74
  102.0459 1.9 234
  103.0514 1 123
  110.0161 0.4 49
  113.0385 3.5 431
  114.0319 0.4 49
  114.0443 1 123
  115.0545 1.8 222
  116.0518 0.4 49
  117.0554 0.5 61
  126.0443 1.2 148
  127.0519 2.6 320
  128.0597 0.9 111
  129.0503 0.4 49
  129.0656 0.4 49
  137.0373 0.9 111
  138.04 0.6 74
  139.0542 3.7 456
  140.0492 1.8 222
  164.0497 0.5 61
  166.0618 0.6 74
//