ACCESSION: MSBNK-Eawag-EQ00016003
RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-0bu0-1900000000-917d154c53b49760c0ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0444 C2H6NO+ 1 60.0444 -0.18
  62.06 C2H8NO+ 1 62.06 -0.27
  88.0393 C3H6NO2+ 1 88.0393 -0.49
  123.9948 C6H3ClN+ 2 123.9949 -0.03
  125.0026 C6H4ClN+ 2 125.0027 -0.31
  132.9606 C5H3Cl2+ 1 132.9606 -0.29
  153.0213 C7H6ClN2+ 1 153.0214 -0.57
  159.9715 C6H4Cl2N+ 2 159.9715 -0.3
  160.9793 C6H5Cl2N+ 2 160.9794 -0.47
  165.0214 C8H6ClN2+ 1 165.0214 -0.23
  181.0161 C8H6ClN2O+ 1 181.0163 -0.94
  182.024 C8H7ClN2O+ 1 182.0241 -0.84
  216.993 C8H7Cl2N2O+ 1 216.993 -0.06
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  60.0444 10400077 145
  62.06 8074645 113
  88.0393 1249739.5 17
  123.9948 1219592.5 17
  125.0026 3198316.2 44
  132.9606 9145878 128
  153.0213 3394433.8 47
  159.9715 71235048 999
  160.9793 19190034 269
  165.0214 858558.7 12
  181.0161 2471740.8 34
  182.024 45194496 633
  216.993 4368305.5 61
//
