ACCESSION: MSBNK-BAFG-CSL23111016746
RECORD_TITLE: N-(1,3-Dimethylbutyl)-N`-phenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0w29-9000000000-a078bc6e265a9480d3a2
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  35.9982 0.7 84
  37.0065 3 361
  38.0146 2.1 252
  39.0225 7.4 890
  41.0256 0.5 60
  41.0381 0.5 60
  49.0063 1.7 204
  50.0143 6.1 734
  51.0223 8.3 999
  52.0172 1.7 204
  52.0301 0.9 108
  53.0377 6.9 830
  54.0327 1.6 192
  61.0067 2.8 337
  62.0143 4.1 493
  63.022 6.9 830
  64.0174 1.2 144
  65.0244 0.5 60
  65.0384 1.4 168
  66.046 0.5 60
  74.014 2.5 300
  75.022 2 240
  76.0171 0.4 48
  76.0308 0.6 72
  77.0383 1.9 228
  78.033 0.8 96
  80.0488 3.9 469
  86.0139 1.2 144
  87.0218 1.3 156
  88.0292 0.4 48
  89.0376 2.2 264
  98.0135 1 120
  101.0388 0.4 48
  113.0375 1.4 168
  114.0348 0.6 72
  115.0552 0.7 84
  126.0456 0.7 84
  127.0529 0.6 72
  137.0372 0.8 96
  139.0539 1.1 132
  140.048 1.1 132
  164.0488 0.6 72
//