MassBank Record: UF404601



 Chloroxuron; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF404601
RECORD_TITLE: Chloroxuron; LC-ESI-ITFT; MS2; CE: 55; 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
PUBLICATION: 
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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (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-z400000000-f5cfc321f5a035cd18bd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0442 C3H6NO+ 1 72.0444 -2.8 106.0649 C7H8N+ 1 106.0651 -1.71 118.065 C8H8N+ 1 118.0651 -1.44 119.0728 C8H9N+ 1 119.073 -1.32 147.0674 C9H9NO+ 1 147.0679 -2.93 163.0308 C10H8Cl+ 1 163.0309 -0.94 163.0867 C9H11N2O+ 1 163.0866 0.71 164.0942 C9H12N2O+ 1 164.0944 -1.56 190.041 C14H6O+ 2 190.0413 -1.92 246.0314 C13H9ClNO2+ 1 246.0316 -0.96 291.0898 C15H16ClN2O2+ 1 291.0895 0.96 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 72.0442 850764.9 999 106.0649 12905.5 15 118.065 35951.8 42 119.0728 3137 3 147.0674 8345.8 9 163.0308 21239.8 24 163.0867 12480.7 14 164.0942 8341.3 9 190.041 2202.8 2 246.0314 6315.8 7 291.0898 3826.9 4 //