ACCESSION: MSBNK-BAFG-CSL2311094463
RECORD_TITLE: N,N`-diphenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-05q9-2900000000-8082ee4840ab1ca31d22
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  53.0436 6.1 44
  65.0424 5.4 39
  66.0499 7.9 57
  77.0417 18.4 134
  78.0437 6 43
  79.043 3.1 22
  80.0528 96.7 708
  81.059 7.2 52
  89.0392 1.7 12
  90.0364 6.1 44
  91.0439 10.8 79
  92.0497 2.2 16
  93.0581 9.7 71
  101.0383 2 14
  102.0442 1.4 10
  103.0547 1.9 13
  104.0508 1.7 12
  105.0446 3.6 26
  106.0517 2.5 18
  106.0653 1.6 11
  107.0611 136.4 999
  114.0446 1.6 11
  115.0535 9.3 68
  116.0575 6 43
  117.0567 8.8 64
  118.0522 14.7 107
  127.0534 10.8 79
  128.0601 33.9 248
  129.0665 28.3 207
  130.0679 15.7 114
  131.0685 2.4 17
  139.0528 17.1 125
  140.0529 18.1 132
  141.0574 10.3 75
  142.0633 3.3 24
  143.0711 6.6 48
  144.0773 2.2 16
  154.0637 11.2 82
  155.0677 11 80
  156.0796 14.7 107
  157.0858 4.8 35
  165.0557 2.1 15
  166.0638 43.9 321
  167.0717 56.7 415
  168.0761 29 212
  169.0747 7.3 53
  181.0747 13.8 101
  182.082 27.1 198
  183.0902 28.9 211
  184.0978 17.7 129
  193.0714 2.1 15
//