ACCESSION: MSBNK-BAFG-CSL23111010804
RECORD_TITLE: 1-(3,4-Dichlorophenyl)urea; LC-ESI-QTOF; MS2; 60 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$NAME: 1-(3,4-Dichlorophenyl)urea
CH$COMPOUND_CLASS: Herbicide; Transformation_product
CH$FORMULA: C₇H₆Cl₂N₂O
CH$EXACT_MASS: 203.9857
CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl
CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
CH$LINK: CAS 2327-02-8
CH$LINK: INCHIKEY CYESCLHCWJKRKM-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 8.797 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 204.993
MS$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$SPLASH: splash10-004i-5900000000-8566701139d4fe0d0e85
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  63.0312 1.6 33
  64.0369 1.1 22
  65.0455 14.2 293
  72.9886 2.1 43
  74.0207 3.3 68
  82.9505 0.7 14
  90.038 1.1 22
  91.0458 3 62
  92.0532 14.8 306
  99.0012 1.2 24
  100.0107 11.9 246
  108.9859 4 82
  125.0053 1.9 39
  126.0145 0.8 16
  127.0198 48.3 999
  132.9624 3.6 74
  144.96 0.5 10
//