MassBank Record: SM877753



 Diuron; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM877753
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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 10.126 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 112.9847 MS$FOCUSED_ION: PRECURSOR_M/Z 231.0097 MS$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: splash10-001i-0590000000-1acddae68bb26286cf41 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 111.9849 C3H6Cl2- 1 111.9852 -2.65 149.9753 C7HClNO- 2 149.9752 0.31 159.9727 C6H4Cl2N- 2 159.9726 0.45 185.952 C7H2Cl2NO- 1 185.9519 0.49 217.9776 C8H6Cl2NO2- 2 217.9781 -2.28 231.0098 C9H9Cl2N2O- 1 231.0097 0.36 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 111.9849 3076.4 2 149.9753 124938.2 84 159.9727 158209.5 107 185.952 551788.9 375 217.9776 5670.4 3 231.0098 1468783.2 999 //