MassBank Record: UF404502



 Fenuron; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF404502
RECORD_TITLE: Fenuron; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4045

CH$NAME: Fenuron CH$NAME: 1,1-Dimethyl-3-phenylurea CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H12N2O CH$EXACT_MASS: 164.0950 CH$SMILES: CN(C)C(=O)NC1=CC=CC=C1 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: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 17.437 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1326 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-00di-9000000000-65e77aa2e36f9d259d53 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0442 C3H6NO+ 1 72.0444 -2.16 77.0385 C6H5+ 1 77.0386 -1.37 92.0494 C6H6N+ 1 92.0495 -0.83 105.0446 C6H5N2+ 1 105.0447 -0.72 120.0443 C7H6NO+ 1 120.0444 -0.63 165.1023 C9H13N2O+ 1 165.1022 0.27 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 72.0442 708254.9 999 77.0385 40771.5 57 92.0494 68908.5 97 105.0446 16538.2 23 120.0443 44590.1 62 165.1023 2551.2 3 //