ACCESSION: MSBNK-BAFG-CSL23111016744
RECORD_TITLE: N-(1,3-Dimethylbutyl)-N`-phenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-001i-9600000000-f57440249b4614c05d20
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  39.0222 4 31
  41.0376 1.7 13
  50.0143 2 15
  51.0221 6.3 49
  52.0302 1.6 12
  53.0379 26.8 210
  54.0331 2.3 18
  63.0224 9.1 71
  64.0298 1.5 11
  65.0379 9.2 72
  66.0334 1.3 10
  66.0455 9.7 76
  67.0405 1.6 12
  77.0378 7.9 62
  78.0333 3 23
  79.0405 2.1 16
  80.0491 127.2 999
  81.0561 2.6 20
  89.0377 3.1 24
  90.0329 5.3 41
  91.0409 5 39
  92.0485 4.2 32
  93.0561 10 78
  103.0535 1.5 11
  105.0435 2.2 17
  106.0512 1.4 10
  107.0596 43.6 342
  108.0677 1.6 12
  113.0379 2.7 21
  114.0455 1.3 10
  115.053 8.1 63
  116.0485 1.6 12
  117.0568 2.2 17
  118.0513 3 23
  127.0529 3.8 29
  128.05 2.8 21
  128.0605 4.8 37
  129.0678 3.6 28
  130.0637 3.1 24
  139.0531 21.2 166
  140.049 16 125
  141.0578 1.6 12
  143.0728 1.4 10
  154.0644 4.9 38
  155.07 1.8 14
  156.0791 3.1 24
  164.0487 1.6 12
  165.0564 1.8 14
  166.0644 16.6 130
  167.0715 12.5 98
  168.0735 3.4 26
  181.0753 9.7 76
  182.0833 4.1 32
//