MassBank Record: SM842501



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


ACCESSION: SM842501
RECORD_TITLE: Fenuron; 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 8425

CH$NAME: Fenuron CH$NAME: 1,1-dimethyl-3-phenylurea CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H12N2O CH$EXACT_MASS: 164.09496 CH$SMILES: CN(C)C(=O)Nc1ccccc1 CH$IUPAC: InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) CH$LINK: CAS 101-21-3 CH$LINK: CHEBI 5013 CH$LINK: KEGG C11224 CH$LINK: PUBCHEM CID:7560 CH$LINK: INCHIKEY XXOYNJXVWVNOOJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7279
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.491 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 165.102 MS$FOCUSED_ION: PRECURSOR_M/Z 165.1022 MS$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: splash10-00di-9400000000-4fec98b195a7a74c9770 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0132 C2H2NO+ 1 56.0131 2.79 72.0444 C3H6NO+ 1 72.0444 0.56 77.0386 C6H5+ 1 77.0386 0.72 92.0495 C6H6N+ 1 92.0495 0.01 95.0493 C6H7O+ 1 95.0491 1.32 120.0444 C7H6NO+ 1 120.0444 0 165.1023 C9H13N2O+ 1 165.1022 0.1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 56.0132 766895 1 72.0444 485370304 999 77.0386 882097.6 1 92.0495 6539083 13 95.0493 1392261.5 2 120.0444 16715479 34 165.1023 223059024 459 //