ACCESSION: MSBNK-BAFG-CSL23111016736
RECORD_TITLE: N-(1,3-Dimethylbutyl)-N`-phenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0uei-9300000000-8cf8305a4a72ffd6e8c1
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  37.0065 1.5 59
  38.0022 0.5 19
  38.0146 1.3 51
  39.0226 6.5 256
  41.0381 0.8 31
  49.0069 1.1 43
  50.0144 3.6 142
  51.0222 8.4 331
  52.0176 1.8 71
  52.0294 1.2 47
  53.0379 19 750
  54.0331 2.4 94
  61.006 1.2 47
  62.0143 2.7 106
  63.0223 8.9 351
  64.0176 1.2 47
  64.0299 1 39
  65.0247 0.6 23
  65.0377 4.2 165
  66.0342 0.5 19
  66.0458 1.8 71
  67.0403 0.6 23
  74.0141 1.5 59
  75.0221 2 78
  76.0299 0.6 23
  77.0377 4.3 169
  78.0332 1.8 71
  78.0453 0.7 27
  79.0403 0.7 27
  80.0489 25.3 999
  86.0142 0.7 27
  87.0223 1.2 47
  88.0297 0.8 31
  89.0375 5.2 205
  90.033 1.5 59
  90.0461 0.5 19
  91.0406 0.7 27
  92.0493 0.7 27
  93.0565 0.6 23
  101.0377 1.1 43
  102.0454 1.2 47
  105.0436 0.7 27
  107.0593 1.7 67
  113.038 3.5 138
  114.034 0.7 27
  114.0456 1.2 47
  115.0535 2.8 110
  116.0496 1.1 43
  117.057 0.5 19
  126.0448 1.1 43
  127.0523 2.6 102
  128.048 1.5 59
  128.0603 2.2 86
  137.0372 0.5 19
  138.046 1.1 43
  139.0535 6.5 256
  140.0487 4.6 181
  141.0554 0.8 31
  154.0652 1.8 71
  155.0592 0.7 27
  164.0473 1.3 51
  165.0562 0.5 19
  166.0649 2 78
  167.0713 0.7 27
  181.076 0.7 27
//