ACCESSION: MSBNK-BAFG-CSL2311094467
RECORD_TITLE: N,N`-diphenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00o0-5900000000-c74b64ae73cc63d428af
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  52.0359 2.2 24
  64.0332 2.4 27
  65.0427 6.5 73
  66.0499 4.7 53
  67.0464 1.1 12
  75.0257 1.1 12
  77.0419 21.7 245
  78.0449 9.1 103
  79.0471 2.3 26
  80.0531 88.2 999
  81.0608 1 11
  89.0396 6.4 72
  90.0402 8.1 91
  91.0437 6 67
  92.0502 1.1 12
  93.0577 3.6 40
  101.0391 2.7 30
  102.046 5.4 61
  103.0529 3.4 38
  104.056 1.4 15
  105.0451 1.9 21
  107.0608 32.5 368
  113.039 4 45
  114.0434 4.2 47
  115.0544 13.5 152
  116.0576 5.9 66
  117.0579 2.6 29
  118.0538 2.2 24
  126.0444 1.3 14
  127.0531 10.6 120
  128.0604 29.6 335
  129.0655 16.1 182
  130.0639 6.6 74
  131.069 1.1 12
  138.0446 1.2 13
  139.0538 21.6 244
  140.0514 23.6 267
  141.0528 7.7 87
  142.0637 1.7 19
  143.0729 1.8 20
  154.0651 9.6 108
  155.0684 5.7 64
  156.0796 3.4 38
  164.0486 1.3 14
  165.0552 2.4 27
  166.0641 14.8 167
  167.0719 25.4 287
  168.0711 4 45
  181.0746 9.1 103
  182.0821 6.6 74
  183.0925 1.1 12
//