MassBank Record: EA027307



 Chlortoluron; 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: EA027307
RECORD_TITLE: Chlortoluron; 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 273

CH$NAME: Chlortoluron CH$NAME: Chlorotoluron CH$NAME: 3-(3-chloranyl-4-methyl-phenyl)-1,1-dimethyl-urea CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H13ClN2O CH$EXACT_MASS: 212.0711 CH$SMILES: c1(c(ccc(c1)NC(N(C)C)=O)C)Cl CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 15545-48-9 CH$LINK: PUBCHEM CID:27375 CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 25472
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 8.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 213.0793 MS$FOCUSED_ION: PRECURSOR_M/Z 213.0789 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-9100000000-b072a92c31854de37c79 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0131 C2H2NO+ 1 56.0131 0.71 72.0444 C3H6NO+ 1 72.0444 0.69 77.0386 C6H5+ 1 77.0386 0.56 89.0385 C7H5+ 1 89.0386 -1.31 104.0494 C7H6N+ 1 104.0495 -0.53 105.0452 C6H5N2+ 1 105.0447 4.62 105.0573 C7H7N+ 1 105.0573 -0.29 113.0154 C6H6Cl+ 1 113.0153 1.55 125.0152 C7H6Cl+ 1 125.0153 -0.11 133.052 C8H7NO+ 2 133.0522 -1.32 140.0261 C7H7ClN+ 2 140.0262 -0.24 153.0205 C10H3NO+ 1 153.0209 -2.84 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 56.0131 20086.1 4 72.0444 4234944 999 77.0386 67556.2 15 89.0385 23867.6 5 104.0494 75244.1 17 105.0452 11615.4 2 105.0573 13976.5 3 113.0154 65865.2 15 125.0152 127704.7 30 133.052 27337.3 6 140.0261 352849.8 83 153.0205 25491.7 6 //