ACCESSION: MSBNK-Athens_Univ-AU232301
RECORD_TITLE: Linuron; 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 2323

CH$NAME: Linuron
CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₀Cl₂N₂O₂
CH$EXACT_MASS: 248.0119329
CH$SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
CH$LINK: CAS 330-55-2
CH$LINK: CHEBI 6482
CH$LINK: KEGG C11007
CH$LINK: PUBCHEM CID:9502
CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9130
CH$LINK: COMPTOX DTXSID2024163

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 9.341 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$FOCUSED_ION: BASE_PEAK 249.0187
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192
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$SPLASH: splash10-0f6t-0190000000-1f08d653cbb7762537d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  159.9702 C6H4Cl2N+ 2 159.9715 -8.28
  160.9757 C5[13]CH4Cl2N+ 1 160.9754 1.87
  161.9673 C6H4Cl[37]ClN+ 1 161.9691 -11.5
  162.9729 C6H5Cl2O+ 2 162.9712 10.64
  182.0231 C8H7ClN2O+ 1 182.0241 -5.9
  183.0263 C7[13]CH7ClN2O+ 1 183.028 -9.39
  184.0202 C8H7[37]ClN2O+ 1 184.0217 -8.37
  216.9922 C8H7Cl2N2O+ 1 216.993 -3.71
  217.9995 C8H8Cl2N2O+ 1 218.0008 -6.05
  219.9965 C8H8Cl[37]ClN2O+ 1 219.9984 -8.88
  249.0188 C9H11Cl2N2O2+ 1 249.0192 -1.82
  250.0217 C8[13]CH11Cl2N2O2+ 1 250.0231 -5.48
  251.016 C9H11Cl[37]ClN2O2+ 1 251.0168 -3.18
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  159.9702 124608 106
  160.9757 11356 9
  161.9673 70216 60
  162.9729 6444 5
  182.0231 165356 141
  183.0263 11216 9
  184.0202 35232 30
  216.9922 5996 5
  217.9995 13248 11
  219.9965 7924 6
  249.0188 1165684 999
  250.0217 85088 72
  251.016 647664 555
//