ACCESSION: MSBNK-BAFG-CSL2311109000
RECORD_TITLE: 2,6-Dichlorodiphenylamine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00kf-9700000000-e16813f366d44f1aee90
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  64.0333 0.4 70
  66.0535 4.7 823
  72.9889 3.9 683
  77.0438 2.5 438
  82.9516 1.2 210
  89.0426 0.9 157
  90.0361 5.7 999
  91.0429 0.5 87
  92.0516 1.8 315
  93.0612 5 876
  96.9873 0.6 105
  97.9919 1 175
  99.0006 2 350
  106.9455 0.7 122
  113.0394 1.1 192
  115.0542 1.1 192
  125.0025 1.4 245
  126.0125 0.6 105
  132.9609 1.5 262
  139.0541 5.5 963
  140.0516 3.2 560
  160.9771 1.5 262
  164.0474 0.6 105
  166.0661 3.6 630
  167.0735 3 525
//