ACCESSION: MSBNK-BAFG-CSL2311108999
RECORD_TITLE: 2,6-Dichlorodiphenylamine; 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$NAME: 2,6-Dichlorodiphenylamine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₂H₉Cl₂N
CH$EXACT_MASS: 237.0112
CH$SMILES: C1=CC=C(C=C1)NC2=C(C=CC=C2Cl)Cl
CH$IUPAC: InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H
CH$LINK: CAS 15307-93-4
CH$LINK: INCHIKEY HDUUZPLYVVQTKN-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 14.125 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 238.0185
MS$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$SPLASH: splash10-00rf-9400000000-77d967a113eedf063a5b
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0449 1.7 585
  66.0528 1.5 516
  72.9895 2.6 895
  77.0457 1.4 482
  82.9484 0.6 206
  87.0259 0.5 172
  88.0235 0.6 206
  89.0415 1.5 516
  90.0373 1.8 620
  92.0546 0.7 241
  93.058 1.4 482
  99.0007 0.6 206
  113.0416 1.1 378
  114.0465 0.5 172
  115.0591 0.6 206
  139.056 2.9 999
  140.05 1.8 620
  166.0679 0.4 137
//