MassBank Record: SM842603



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


ACCESSION: SM842603
RECORD_TITLE: Chloroxuron; 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 8426

CH$NAME: Chloroxuron CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H15ClN2O2 CH$EXACT_MASS: 290.08221 CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: PUBCHEM CID:16115 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 15299
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 11.638 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 291.0892 MS$FOCUSED_ION: PRECURSOR_M/Z 291.0895 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$SPLASH: splash10-00dl-9070000000-249e669aa28c41050709 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0133 C2H2NO+ 1 56.0131 3.07 70.04 C2H4N3+ 1 70.04 0.92 72.0444 C3H6NO+ 1 72.0444 0.77 106.0651 C7H8N+ 1 106.0651 -0.65 118.0652 C8H8N+ 1 118.0651 0.24 119.073 C8H9N+ 1 119.073 0.05 120.0806 C8H10N+ 1 120.0808 -1.79 126.9944 C6H4ClO+ 1 126.9945 -0.98 147.0679 C9H9NO+ 2 147.0679 0.33 163.0309 C10H8Cl+ 1 163.0309 0.09 163.0865 C9H11N2O+ 1 163.0866 -0.69 164.0945 C9H12N2O+ 1 164.0944 0.36 218.0368 C12H9ClNO+ 2 218.0367 0.36 246.0316 C13H9ClNO2+ 1 246.0316 -0.01 291.0896 C15H16ClN2O2+ 1 291.0895 0.25 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 56.0133 780297 3 70.04 5286555 25 72.0444 203569280 999 106.0651 542304.2 2 118.0652 3317829.5 16 119.073 1042427.3 5 120.0806 371162 1 126.9944 453605.8 2 147.0679 1614797.8 7 163.0309 1675649 8 163.0865 1127976.5 5 164.0945 6231268 30 218.0368 7364475.5 36 246.0316 440838.9 2 291.0896 166706496 818 //