ACCESSION: MSBNK-BAFG-CSL2311106740
RECORD_TITLE: Monomethyldiuron; LC-ESI-QTOF; MS2; 70 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$NAME: Monomethyldiuron
CH$COMPOUND_CLASS: Herbicide; Transformation_product
CH$FORMULA: C₈H₈Cl₂N₂O
CH$EXACT_MASS: 218.0014
CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1
CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
CH$LINK: CAS 3567-62-2
CH$LINK: INCHIKEY IDQHRQQSSQDLTR-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 9.821 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 219.0086
MS$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$SPLASH: splash10-00or-8900000000-bd45517c32b705196601
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  52.0291 0.7 15
  58.0332 5 111
  64.0363 1.8 40
  65.0436 22.8 509
  72.9894 2.6 58
  74.0195 4 89
  75.0249 0.6 13
  82.9483 0.7 15
  90.0371 0.7 15
  90.0468 0.5 11
  91.0427 3.7 82
  92.0506 18.4 411
  96.9841 0.8 17
  98.9999 2.7 60
  100.008 13.7 306
  108.9837 4 89
  125.0031 1.5 33
  126.0072 0.5 11
  127.0185 44.7 999
  132.9599 2.1 46
//