ACCESSION: MSBNK-Eawag-EQ00016004
RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-06si-0900000000-cf66099aa2f3c349dd55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.91
  60.0444 C2H6NO+ 1 60.0444 -0.18
  62.06 C2H8NO+ 1 62.06 -0.15
  123.9949 C6H3ClN+ 2 123.9949 0.46
  125.0027 C6H4ClN+ 2 125.0027 0.49
  132.9606 C5H3Cl2+ 1 132.9606 -0.06
  142.0055 C6H5ClNO+ 3 142.0054 0.48
  153.0214 C7H6ClN2+ 1 153.0214 -0.07
  159.9715 C6H4Cl2N+ 2 159.9715 -0.01
  160.9793 C6H5Cl2N+ 2 160.9794 -0.18
  165.0215 C8H6ClN2+ 1 165.0214 0.88
  181.0163 C8H6ClN2O+ 1 181.0163 -0.1
  182.024 C8H7ClN2O+ 1 182.0241 -0.58
  216.9927 C8H7Cl2N2O+ 1 216.993 -1.26
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.0287 430689.8 10
  60.0444 6149315.5 143
  62.06 3556265.2 82
  123.9949 3300921.5 76
  125.0027 12411423 289
  132.9606 30269238 705
  142.0055 1103341.2 25
  153.0214 11144036 259
  159.9715 42847984 999
  160.9793 23403278 545
  165.0215 1338873.6 31
  181.0163 6687594.5 155
  182.024 18727898 436
  216.9927 3329855.2 77
//
