ACCESSION: MSBNK-BAFG-CSL23111016737
RECORD_TITLE: N-(1,3-Dimethylbutyl)-N`-phenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
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$NAME: N-(1,3-Dimethylbutyl)-N`-phenyl-p-phenylenediamine
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₈H₂₄N₂
CH$EXACT_MASS: 268.1939
CH$SMILES: CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2
CH$IUPAC: InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3
CH$LINK: CAS 793-24-8
CH$LINK: INCHIKEY ZZMVLMVFYMGSMY-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 9.189 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 269.2012
MS$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$SPLASH: splash10-053r-8900000000-a6b6922e31524e446922
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  39.0222 3 16
  41.0379 2.4 13
  51.0219 3.8 21
  53.0378 21.2 117
  63.0221 7.7 42
  65.0376 11 61
  66.0456 15.6 86
  67.0406 1.8 9
  77.0376 9.8 54
  78.0331 3.4 18
  79.0407 2.8 15
  80.0491 179.9 999
  81.056 5.7 31
  89.038 2.1 11
  90.0328 5.7 31
  91.0404 7.6 42
  92.0485 5.3 29
  93.0564 26.7 148
  105.0437 3.5 19
  106.0645 1.8 9
  107.0598 125.6 697
  108.067 4.2 23
  115.0531 9.6 53
  117.0567 3.3 18
  118.0521 7.9 43
  127.0534 3.2 17
  128.06 7.2 39
  129.0688 4.3 23
  130.0639 6.2 34
  139.0536 21.2 117
  140.0498 14.8 82
  143.0715 3.1 17
  154.0646 5.1 28
  155.0693 2.8 15
  156.0795 7.8 43
  166.0645 38.8 215
  167.0721 30.4 168
  168.0701 7.2 39
  169.0791 2.8 15
  181.0759 9.7 53
  182.0832 13.4 74
  183.0911 9.2 51
  184.0995 4.7 26
//