MassBank Record: EA016107



 Monuron; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA016107
RECORD_TITLE: Monuron; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 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-9200000000-92abfb875cceada64e0b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0444 C3H6NO+ 1 72.0444 -0.28 90.0338 C6H4N+ 1 90.0338 -0.73 98.9994 C5H4Cl+ 1 98.9996 -1.56 110.9996 C6H4Cl+ 1 110.9996 0.05 126.0104 C6H5ClN+ 2 126.0105 -0.74 139.0055 C6H4ClN2+ 2 139.0058 -1.6 154.0054 C7H5ClNO+ 1 154.0054 -0.38 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 72.0444 1827737.9 999 90.0338 13468.4 7 98.9994 87896.7 48 110.9996 8009.5 4 126.0104 358698.1 196 139.0055 51433.1 28 154.0054 11091.4 6 //