ACCESSION: MSBNK-Eawag-EA016112
RECORD_TITLE: Monuron; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 161

CH$NAME: Monuron
CH$NAME: 3-(4-chlorophenyl)-1,1-dimethyl-urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁ClN₂O
CH$EXACT_MASS: 198.0554
CH$SMILES: C(N(C)C)(Nc1ccc(Cl)cc1)=O
CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
CH$LINK: CAS 150-68-5
CH$LINK: CHEBI 38214
CH$LINK: PUBCHEM CID:8800
CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8470
CH$LINK: COMPTOX DTXSID0020311

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 199.0635
MS$FOCUSED_ION: PRECURSOR_M/Z 199.0633
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00di-9200000000-60305e3cf1d6215ca0d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0444 C3H6NO+ 1 72.0444 0.41
  90.0336 C6H4N+ 1 90.0338 -2.84
  98.9996 C5H4Cl+ 1 98.9996 -0.14
  126.0105 C6H5ClN+ 2 126.0105 -0.03
  139.0056 C6H4ClN2+ 2 139.0058 -1.02
  154.0054 C7H5ClNO+ 1 154.0054 -0.18
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  72.0444 1181500.8 999
  90.0336 4354.5 3
  98.9996 20635.7 17
  126.0105 253007.9 213
  139.0056 9713.5 8
  154.0054 20162.9 17
//