MassBank Record: SM877701



 Diuron; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM877701
RECORD_TITLE: Diuron; 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 8777

CH$NAME: Diuron CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H10Cl2N2O CH$EXACT_MASS: 232.01702 CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: CHEBI 116509 CH$LINK: KEGG C18428 CH$LINK: PUBCHEM CID:3120 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3008
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.145 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 192.1379 MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243 MS$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: splash10-00e9-9050000000-94ed14ad9c483ee2edcb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0133 C2H2NO+ 1 56.0131 3.81 72.0445 C3H6NO+ 1 72.0444 0.99 159.9716 C6H4Cl2N+ 2 159.9715 0.28 187.9665 C7H4Cl2NO+ 1 187.9664 0.15 233.0244 C9H11Cl2N2O+ 1 233.0243 0.4 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 56.0133 619113.9 3 72.0445 168621104 999 159.9716 4636889.5 27 187.9665 2111818.2 12 233.0244 102008048 604 //