ACCESSION: MSBNK-BAFG-CSL23111016735
RECORD_TITLE: N-(1,3-Dimethylbutyl)-N`-phenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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$SPLASH: splash10-0a59-4900000000-53a67c45f4fdcd62b701
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  39.0221 2.2 12
  41.0378 2.5 13
  43.0533 2 11
  51.022 1.8 10
  53.0378 10.9 60
  63.0219 4.6 25
  65.0378 8.3 46
  66.0457 12.1 67
  77.0377 6.9 38
  78.0329 2.5 13
  79.0408 3.3 18
  80.0491 132.7 738
  81.0561 8.7 48
  90.0329 4.7 26
  91.0405 6.8 37
  92.0484 6.2 34
  93.0566 31.3 174
  105.0435 3.8 21
  106.051 3.6 20
  107.06 179.4 999
  108.067 7.5 41
  115.0531 6.3 35
  117.0556 3.9 21
  118.0519 14.2 79
  127.0527 2.5 13
  128.0595 3.3 18
  129.0683 5.2 28
  130.0639 7.8 43
  139.0533 13.2 73
  140.0496 8.9 49
  143.0724 4.9 27
  154.0646 2.7 15
  155.0665 2.6 14
  156.08 12.2 67
  166.0644 44.6 248
  167.0723 42.7 237
  168.0743 9.7 54
  169.0767 5 27
  181.0759 6.4 35
  182.0833 16.8 93
  183.0911 24 133
  184.0985 20.3 113
//