ACCESSION: MSBNK-BAFG-CSL23111016743
RECORD_TITLE: N-(1,3-Dimethylbutyl)-N`-phenyl-p-phenylenediamine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0udr-9100000000-4cfd99905c1d8d99f9fa
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  35.999 0.6 61
  37.0065 2.2 224
  38.0146 1.9 193
  39.0224 7 713
  41.038 0.6 61
  49.0067 1 101
  50.0143 5.7 581
  51.0222 8.6 876
  52.0181 1.4 142
  52.0292 0.7 71
  53.0381 9.8 999
  54.033 1.9 193
  61.007 1.9 193
  62.0142 4.5 458
  63.0222 7.2 733
  64.0181 0.9 91
  64.0316 0.4 40
  65.0253 0.4 40
  65.0385 2.2 224
  66.0338 0.5 50
  66.0458 0.6 61
  74.0145 1.9 193
  75.0219 1.7 173
  76.0309 0.6 61
  77.0377 2.7 275
  78.0332 1 101
  79.0404 0.4 40
  80.0483 6.7 682
  86.0143 0.9 91
  87.0224 1.9 193
  88.0172 0.5 50
  88.0286 0.6 61
  89.0377 3 305
  90.0337 0.5 50
  92.0506 0.4 40
  98.0145 0.5 50
  101.0371 0.9 91
  102.0451 0.8 81
  107.0594 0.5 50
  113.0383 2 203
  114.0334 0.6 61
  115.0539 1 101
  126.0452 0.4 40
  127.0533 0.9 91
  128.0478 0.6 61
  128.0613 0.5 50
  137.0367 0.9 91
  138.0451 0.6 61
  139.0546 1.8 183
  140.0499 1.2 122
  153.057 0.4 40
  154.0639 0.5 50
  164.0496 0.5 50
//