MassBank Record: UF405202



 3,4-Dichlorophenylurea; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF405202
RECORD_TITLE: 3,4-Dichlorophenylurea; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4052

CH$NAME: 3,4-Dichlorophenylurea CH$NAME: 1-(3,4-Dichlorophenyl)urea CH$NAME: (3,4-Dichlorophenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H6Cl2N2O CH$EXACT_MASS: 203.9857 CH$SMILES: NC(=O)NC1=CC(Cl)=C(Cl)C=C1 CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2/8/2327 CH$LINK: CHEBI 83464 CH$LINK: PUBCHEM CID:16854 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 15972
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 22.812 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1327 MS$FOCUSED_ION: PRECURSOR_M/Z 204.993 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-004i-0900000000-ae9597391360636ac0b0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 126.0104 C6H5ClN+ 1 126.0105 -1.09 127.0182 C6H6ClN+ 1 127.0183 -0.62 132.9606 C5H3Cl2+ 1 132.9606 -0.43 159.9715 C6H4Cl2N+ 1 159.9715 0.07 161.9872 C6H6Cl2N+ 1 161.9872 0.19 172.9669 C6H3Cl2N2+ 1 172.9668 0.68 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 126.0104 4007.5 3 127.0182 1117565 999 132.9606 30282.8 27 159.9715 114099.8 101 161.9872 49966.1 44 172.9669 26215.8 23 //