MassBank Record: EA016014



 Linuron; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA016014
RECORD_TITLE: Linuron; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 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: splash10-053r-0900000000-6d81d57e205c283ceb45 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0443 C2H6NO+ 1 60.0444 -1.5 88.0393 C3H6NO2+ 1 88.0393 -0.28 159.9715 C6H4Cl2N+ 2 159.9715 -0.32 160.9795 C6H5Cl2N+ 2 160.9794 0.96 182.0241 C8H7ClN2O+ 1 182.0241 -0.23 187.9663 C7H4Cl2NO+ 1 187.9664 -0.93 216.9928 C8H7Cl2N2O+ 1 216.993 -0.71 218.0007 C8H8Cl2N2O+ 1 218.0008 -0.78 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 60.0443 6116 14 88.0393 3928.4 9 159.9715 237199.8 548 160.9795 2926.7 6 182.0241 431956.4 999 187.9663 51441.4 118 216.9928 10475.2 24 218.0007 14601.1 33 //