ACCESSION: MSBNK-BAFG-CSL23111016733
RECORD_TITLE: N-(1,3-Dimethylbutyl)-N`-phenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-001i-9400000000-e95d1a600e988e48e61f
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  37.0063 1.2 13
  38.0143 0.9 10
  39.0221 5.3 59
  41.0377 1.3 14
  50.0141 3.6 40
  51.0223 7.6 85
  52.0171 1.2 13
  52.0295 1.6 18
  53.0379 30.7 347
  54.0328 2.5 28
  61.0063 1 11
  62.014 1.9 21
  63.0222 9.5 107
  64.0293 1.5 16
  65.0376 8.8 99
  66.0333 0.9 10
  66.0455 6.7 75
  67.0408 1.3 14
  75.0222 1.2 13
  77.0373 8.2 92
  78.033 3.3 37
  79.0402 1.7 19
  80.0489 88.3 999
  89.0374 5.8 65
  90.0328 2.8 31
  90.04 2.5 28
  91.0406 3.6 40
  92.048 3.1 35
  93.0562 3.1 35
  102.0455 0.9 10
  103.0523 1.2 13
  105.044 2.1 23
  106.0514 1.4 15
  107.0594 13.8 156
  113.038 4.3 48
  114.044 1.4 15
  115.0528 6.3 71
  116.0478 1 11
  117.0563 1.4 15
  126.0452 1.1 12
  127.0527 3.9 44
  128.0483 2.8 31
  128.0598 4.3 48
  129.0491 1.3 14
  129.067 1 11
  130.0634 2.2 24
  138.0461 1 11
  139.0531 15.8 178
  140.0485 11.7 132
  141.055 1.7 19
  154.0644 4.3 48
  155.0602 1.1 12
  156.0791 1 11
  164.0488 1.8 20
  165.0561 1 11
  166.0644 8.2 92
  167.0721 5.4 61
  168.072 1.7 19
  181.0749 5.6 63
  182.0835 1.7 19
//