ACCESSION: MSBNK-Athens_Univ-AU231401
RECORD_TITLE: Chlorotoluron; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2314

CH$NAME: Chlorotoluron
CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃ClN₂O
CH$EXACT_MASS: 212.0716407
CH$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$LINK: CHEMSPIDER 25472
CH$LINK: COMPTOX DTXSID8052853

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.037 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 213.079
MS$FOCUSED_ION: PRECURSOR_M/Z 213.0789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03di-0090000000-8afd2079f4ea8a9e7fe2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  213.0788 C10H14ClN2O+ 1 213.0789 -0.48
  214.0817 C9[13]CH14ClN2O+ 1 214.0828 -5.26
  215.0757 C10H14[37]ClN2O+ 1 215.0765 -3.83
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  213.0788 2207812 999
  214.0817 228476 103
  215.0757 690796 312
//