ACCESSION: MSBNK-Athens_Univ-AU261202
RECORD_TITLE: Chloroxuron; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 2612

CH$NAME: Chloroxuron
CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₅ClN₂O₂
CH$EXACT_MASS: 290.0822054
CH$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$LINK: CHEMSPIDER 15299
CH$LINK: COMPTOX DTXSID7040287

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 10.015 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$FOCUSED_ION: BASE_PEAK 291.0902
MS$FOCUSED_ION: PRECURSOR_M/Z 291.0895
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$SPLASH: splash10-0006-0190000000-ab85e799bf74210665ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0642 C8H8N+ 2 118.0651 -7.46
  147.067 C9H9NO+ 2 147.0679 -5.75
  163.0854 C9H11N2O+ 2 163.0866 -7.51
  164.0933 C9H12N2O+ 1 164.0944 -6.73
  165.0968 C8[13]CH12N2O+ 1 165.0983 -9.27
  218.0361 C12H9ClNO+ 2 218.0367 -2.66
  219.0389 C11[13]CH9ClNO+ 1 219.0406 -7.95
  220.0329 C12H9[37]ClNO+ 1 220.0343 -6.29
  246.0308 C13H9ClNO2+ 1 246.0316 -3.4
  291.0895 C15H16ClN2O2+ 1 291.0895 0.06
  292.0927 C14[13]CH16ClN2O2+ 1 292.0934 -2.35
  293.0867 C15H16[37]ClN2O2+ 1 293.0871 -1.28
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  118.0642 13748 12
  147.067 16520 15
  163.0854 10064 9
  164.0933 125956 116
  165.0968 11920 11
  218.0361 43372 40
  219.0389 6520 6
  220.0329 12132 11
  246.0308 8028 7
  291.0895 1081476 999
  292.0927 133344 123
  293.0867 200356 185
//