ACCESSION: MSBNK-Eawag-EQ00016002
RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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: splash10-0bu0-2910000000-e69da0cbe498a78f3755
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0444 C2H6NO+ 1 60.0444 0.01
  62.06 C2H8NO+ 1 62.06 -0.08
  88.0393 C3H6NO2+ 1 88.0393 -0.23
  106.0499 ClH11N2O2+ 1 106.0504 -4.26
  132.9609 C5H3Cl2+ 1 132.9606 2.12
  159.9715 C6H4Cl2N+ 2 159.9715 -0.11
  160.9793 C6H5Cl2N+ 2 160.9794 -0.09
  182.024 C8H7ClN2O+ 1 182.0241 -0.58
  216.9929 C8H7Cl2N2O+ 1 216.993 -0.56
  218.0007 C8H8Cl2N2O+ 1 218.0008 -0.39
  249.0192 C9H11Cl2N2O2+ 1 249.0192 -0.07
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  60.0444 10567133 185
  62.06 15887607 278
  88.0393 4607712 80
  106.0499 1122041 19
  132.9609 769390.3 13
  159.9715 56908148 999
  160.9793 7417266.5 130
  182.024 46301576 812
  216.9929 3632745.2 63
  218.0007 2111663.8 37
  249.0192 14895968 261
//
