MassBank Record: EA016011



 Linuron; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA016011
RECORD_TITLE: Linuron; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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: splash10-0a59-0900000000-5d2a52cbcd933f24ed37 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0443 C2H6NO+ 1 60.0444 -1.17 62.06 C2H8NO+ 1 62.06 -0.97 123.9948 C9O+ 2 123.9944 3.58 125.0026 C6H4ClN+ 2 125.0027 -0.55 132.9606 C5H3Cl2+ 1 132.9606 -0.62 153.0214 C7H6ClN2+ 1 153.0214 0.18 159.9715 C6H4Cl2N+ 2 159.9715 -0.07 160.9793 C6H5Cl2N+ 2 160.9794 -0.41 165.022 C8H6ClN2+ 1 165.0214 3.32 173.9867 C7H6Cl2N+ 1 173.9872 -2.76 181.0163 C8H6ClN2O+ 1 181.0163 -0.31 182.0241 C8H7ClN2O+ 1 182.0241 -0.29 216.9928 C8H7Cl2N2O+ 1 216.993 -0.85 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 60.0443 8203.9 20 62.06 7174.2 17 123.9948 13893.9 34 125.0026 48764 121 132.9606 112255.7 279 153.0214 37097.2 92 159.9715 401104.8 999 160.9793 177842.5 442 165.022 5095.9 12 173.9867 2546.6 6 181.0163 29001.3 72 182.0241 166015.4 413 216.9928 26190.8 65 //