ACCESSION: MSBNK-BAFG-CSL2311108997
RECORD_TITLE: 2,6-Dichlorodiphenylamine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-02t9-3900000000-f70ee11b71788a16757c
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  65.0454 1.5 50
  72.9896 1.7 57
  77.0433 6 202
  82.9496 0.6 20
  90.0366 3.6 121
  92.0521 1.3 43
  93.0603 18.1 610
  96.9862 0.7 23
  97.9955 0.8 27
  99.0008 4.1 138
  106.9493 0.5 16
  123.997 3.6 121
  125.0035 9.1 307
  126.0118 2.7 91
  132.9602 16.5 556
  133.9698 0.8 27
  139.0559 1.7 57
  140.0595 0.6 20
  141.07 0.9 30
  159.9714 4.3 145
  160.98 29.6 999
  166.0659 4.1 138
  167.0731 23.7 799
  168.081 12.4 418
  202.0421 1.4 47
  203.0474 2.3 77
//