MassBank Record: UF404603



 Chloroxuron; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF404603
RECORD_TITLE: Chloroxuron; LC-ESI-ITFT; MS2; CE: 35; 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 4046

CH$NAME: Chloroxuron CH$NAME: 3-[4-(4-Chlorophenoxy)phenyl]-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H15ClN2O2 CH$EXACT_MASS: 290.0822 CH$SMILES: CN(C)C(=O)NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1 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: 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (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$CHROMATOGRAPHY: RETENTION_TIME 25.093 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 291.0891 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0006-0390000000-6903e48a6576f52013d3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.0649 C8H8N+ 1 118.0651 -1.76 119.0731 C8H9N+ 1 119.073 1.37 147.0679 C9H9NO+ 2 147.0679 0.29 163.0869 C9H11N2O+ 1 163.0866 1.83 164.0943 C9H12N2O+ 1 164.0944 -0.81 246.0317 C13H9ClNO2+ 1 246.0316 0.21 256.1208 C15H16N2O2+ 1 256.1206 0.73 291.0893 C15H16ClN2O2+ 1 291.0895 -0.51 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 118.0649 26301.5 52 119.0731 7892.2 15 147.0679 25412.7 51 163.0869 9475.3 19 164.0943 165652.9 332 246.0317 61327 123 256.1208 27047.4 54 291.0893 497294.4 999 //