ACCESSION: MSBNK-BAFG-CSL2311109002
RECORD_TITLE: 2,6-Dichlorodiphenylamine; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0zg0-1980000000-2947624c3291a53863da
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  77.0434 2.5 37
  90.0372 1.4 20
  92.052 4.2 62
  93.06 13.9 207
  99.0008 1.2 17
  123.9981 1.2 17
  125.0048 1.5 22
  126.0156 0.9 13
  132.9605 6.7 100
  159.9711 60.7 907
  160.9788 24.3 363
  167.0717 6.9 103
  168.08 17.9 267
  202.0433 2.6 38
  203.0491 66.8 999
  238.018 37.7 563
//