ACCESSION: MSBNK-BAFG-CSL23111016745
RECORD_TITLE: N-(1,3-Dimethylbutyl)-N`-phenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0uei-9200000000-947512bfdb23c2e432f1
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  37.0063 2.2 154
  38.002 0.5 35
  38.0145 1.8 126
  39.0225 7.8 548
  41.0265 0.4 28
  41.0376 0.6 42
  49.0067 1.3 91
  50.0144 5.1 358
  51.0222 8.6 605
  52.0177 1.6 112
  52.0292 1.4 98
  53.0379 14.2 999
  54.0332 2.6 182
  61.0067 1.9 133
  62.0143 3.9 274
  63.0222 8.8 619
  64.0179 1.1 77
  64.0295 0.8 56
  65.0378 3.6 253
  66.0332 0.6 42
  66.0459 1.2 84
  74.0142 1.4 98
  75.0217 1.8 126
  76.0182 0.5 35
  77.0381 4 281
  78.0332 1.6 112
  78.045 0.5 35
  79.0418 0.8 56
  80.0487 14.2 999
  86.014 1.3 91
  87.0225 1.9 133
  88.0167 0.4 28
  88.0307 0.8 56
  89.0377 4.5 316
  90.0334 1.2 84
  90.0451 0.5 35
  92.0486 0.5 35
  98.0153 0.4 28
  101.0377 0.8 56
  102.0456 0.7 49
  103.0519 0.4 28
  105.0438 0.7 49
  107.0589 1 70
  113.0377 3 211
  114.043 0.7 49
  115.053 1.7 119
  116.0488 0.7 49
  126.0456 1 70
  127.0531 2 140
  128.0486 0.6 42
  128.0606 1.2 84
  137.037 0.5 35
  138.0458 0.9 63
  139.0536 4 281
  140.049 2.4 168
  154.0659 0.7 49
  164.0487 0.6 42
  166.064 1.1 77
  167.0701 0.4 28
//