MassBank Record: EA016010



 Linuron; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA016010
RECORD_TITLE: Linuron; LC-ESI-ITFT; MS2; CE: 45%; 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 160

CH$NAME: Linuron CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methyl-urea CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H10Cl2N2O2 CH$EXACT_MASS: 248.0114 CH$SMILES: c1(cc(c(Cl)cc1)Cl)NC(N(OC)C)=O CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-55-2 CH$LINK: KEGG C11007 CH$LINK: PUBCHEM CID:9502 CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9130
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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 10.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.0194 MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192 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: splash10-0a59-0900000000-7010ef9481c825d0d985 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0443 C2H6NO+ 1 60.0444 -0.84 62.06 C2H8NO+ 1 62.06 -0.17 123.9946 C9O+ 2 123.9944 2.13 125.0025 C6H4ClN+ 2 125.0027 -1.27 132.9605 C5H3Cl2+ 1 132.9606 -0.77 153.0212 C7H6ClN2+ 1 153.0214 -1.39 159.9716 C6H4Cl2N+ 2 159.9715 0.37 160.9793 C6H5Cl2N+ 2 160.9794 -0.16 181.0163 C8H6ClN2O+ 1 181.0163 -0.31 182.0242 C8H7ClN2O+ 1 182.0241 0.15 187.9666 C7H4Cl2NO+ 1 187.9664 1.03 216.9929 C8H7Cl2N2O+ 1 216.993 -0.39 249.0194 C9H11Cl2N2O2+ 1 249.0192 0.89 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 60.0443 17362.9 34 62.06 21321.5 42 123.9946 3810.5 7 125.0025 7781.5 15 132.9605 25982.6 51 153.0212 6642.1 13 159.9716 504960 999 160.9793 128775.7 254 181.0163 7333.5 14 182.0242 299148.7 591 187.9666 2866.3 5 216.9929 31965.7 63 249.0194 14280.9 28 //