MassBank Record: SM838201



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


ACCESSION: SM838201
RECORD_TITLE: Chlorotoluron; 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 8382

CH$NAME: Chlorotoluron CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H13ClN2O CH$EXACT_MASS: 212.07164 CH$SMILES: CN(C)C(=O)Nc1ccc(C)c(Cl)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: 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$CHROMATOGRAPHY: RETENTION_TIME 9.785 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 213.0786 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0229-9050000000-79a451a4af3cccb761e7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0133 C2H2NO+ 1 56.0131 3.07 72.0444 C3H6NO+ 1 72.0444 0.56 140.0261 C7H7ClN+ 2 140.0262 -0.59 149.0234 C5H8ClNO2+ 1 149.0238 -2.98 168.0211 C8H7ClNO+ 1 168.0211 0.09 213.0789 C10H14ClN2O+ 1 213.0789 -0.23 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 56.0133 93210 1 72.0444 83223304 999 140.0261 2299080.5 27 149.0234 90229.7 1 168.0211 1648304.8 19 213.0789 55396152 664 //