MassBank Record: SM843003



 3,4-Dichlorophenylurea; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM843003
RECORD_TITLE: 3,4-Dichlorophenylurea; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8430

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: 203.98572 CH$SMILES: NC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 8/02/2327 CH$LINK: CHEBI 83464 CH$LINK: PUBCHEM CID:16854 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 15972
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.313 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 204.9927 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0w4i-0960000000-ec3ca3af352b79865419 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 125.003 C6H4ClN+ 1 125.0027 2.56 126.0108 C6H5ClN+ 1 126.0105 2 127.0183 C6H6ClN+ 1 127.0183 -0.12 132.9605 C5H3Cl2+ 1 132.9606 -1.08 159.9715 C6H4Cl2N+ 1 159.9715 -0.01 161.9871 C6H6Cl2N+ 1 161.9872 -0.34 172.9663 C6H3Cl2N2+ 1 172.9668 -2.81 187.9664 C7H4Cl2NO+ 1 187.9664 -0.17 204.993 C7H7Cl2N2O+ 1 204.993 0.12 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 125.003 39591.3 1 126.0108 38490.1 1 127.0183 22063012 613 132.9605 98973.1 2 159.9715 4046469 112 161.9871 23044744 640 172.9663 39172 1 187.9664 2950785.2 82 204.993 35927372 999 //