MassBank Record: UF400702



 Chlorotoluron; 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: UF400702
RECORD_TITLE: Chlorotoluron; 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 4007

CH$NAME: Chlorotoluron CH$NAME: 3-(3-Chloro-4-methylphenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H13ClN2O CH$EXACT_MASS: 212.0716 CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1 CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 15545-48-9 CH$LINK: CHEBI 81981 CH$LINK: KEGG C18817 CH$LINK: PUBCHEM CID:27375 CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 25472
AC$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$CHROMATOGRAPHY: RETENTION_TIME 22.946 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 298.2738 MS$FOCUSED_ION: PRECURSOR_M/Z 213.0789 MS$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-9100000000-4cce81abf3013df2ccf0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0442 C3H6NO+ 1 72.0444 -2.38 125.0152 C7H6Cl+ 1 125.0153 -0.79 140.0261 C7H7ClN+ 2 140.0262 -0.55 153.0215 C7H6ClN2+ 2 153.0214 0.95 168.021 C8H7ClNO+ 1 168.0211 -0.43 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 72.0442 1136809.4 999 125.0152 37014.9 32 140.0261 182581.2 160 153.0215 12490.2 10 168.021 13411.8 11 //