ACCESSION: MSBNK-BAFG-CSL23111016742
RECORD_TITLE: N-(1,3-Dimethylbutyl)-N`-phenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0f89-9300000000-38c7adee7f7d15307bc6
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  37.0065 1.3 27
  38.0144 1.4 29
  39.0222 6.3 132
  41.025 0.5 10
  41.0377 1.1 23
  49.0063 1 21
  50.0145 3.8 80
  51.022 7.8 164
  52.0174 1.1 23
  52.0296 1.4 29
  53.0379 24.1 507
  54.0331 2.7 56
  61.006 0.9 18
  62.0143 2.3 48
  63.0221 9.6 202
  64.0173 1.2 25
  64.0299 1.6 33
  65.0267 0.6 12
  65.0378 5.4 113
  66.0336 0.7 14
  66.045 3.4 71
  67.0416 0.9 18
  74.0139 1.4 29
  75.0215 1.5 31
  77.0372 5.8 122
  78.033 2.4 50
  79.0406 1.1 23
  80.0489 47.4 999
  87.0221 1.3 27
  88.0297 0.8 16
  89.0378 5.5 115
  90.0334 2.9 61
  91.0403 1.1 23
  91.052 0.7 14
  92.0486 1.7 35
  93.0569 1.5 31
  101.0386 1.2 25
  102.045 1.6 33
  103.0528 0.6 12
  105.0442 1.5 31
  106.052 1.1 23
  107.0598 4.7 99
  113.0384 5.1 107
  114.0339 0.9 18
  114.0443 0.8 16
  115.0528 3.4 71
  116.0485 1.4 29
  117.056 0.8 16
  126.0449 1.1 23
  127.0534 2.7 56
  128.0575 3.9 82
  130.0637 0.9 18
  137.0364 0.6 12
  138.0453 1.1 23
  139.0533 10.2 214
  140.0489 7.3 153
  141.0544 0.8 16
  153.0562 0.7 14
  154.0643 2.8 59
  155.0598 0.5 10
  164.0477 1.3 27
  165.056 0.7 14
  166.0646 3.7 77
  167.0726 1.6 33
  181.0761 2.1 44
//