ACCESSION: MSBNK-Eawag-EQ00016001
RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 160
CH$NAME: Linuron
CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea
CH$COMPOUND_CLASS: N/A
CH$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$LINK: CHEMSPIDER 9130
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.860 min
MS$FOCUSED_ION: BASE_PEAK 249.0193
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 425494460.33
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0002-2790000000-a447cf539e557485730e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0444 C2H6NO+ 1 60.0444 -0.24
  62.06 C2H8NO+ 1 62.06 -0.21
  88.0393 C3H6NO2+ 1 88.0393 0.03
  106.0499 ClH11N2O2+ 1 106.0504 -4.76
  159.9715 C6H4Cl2N+ 2 159.9715 -0.2
  160.9792 C6H5Cl2N+ 2 160.9794 -1.04
  182.024 C8H7ClN2O+ 1 182.0241 -0.75
  187.9661 C7H4Cl2NO+ 1 187.9664 -1.91
  216.9927 C8H7Cl2N2O+ 1 216.993 -1.26
  218.0007 C8H8Cl2N2O+ 1 218.0008 -0.67
  249.0191 C9H11Cl2N2O2+ 1 249.0192 -0.43
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  60.0444 5659061.5 73
  62.06 15926796 208
  88.0393 5036270.5 65
  106.0499 972732.2 12
  159.9715 28142996 367
  160.9792 1866816 24
  182.024 30267842 395
  187.9661 1208613.5 15
  216.9927 1173318.5 15
  218.0007 2687165.2 35
  249.0191 76441296 999
//
