ACCESSION: MSBNK-Eawag-EQ00016005
RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-001i-0900000000-b3342e4efeb635f2b804
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.78
  60.0444 C2H6NO+ 1 60.0444 -0.31
  62.0601 C2H8NO+ 1 62.06 1.02
  72.9839 C3H2Cl+ 1 72.984 -0.33
  82.9449 CHCl2+ 1 82.945 -0.7
  90.0338 C6H4N+ 1 90.0338 -0.29
  96.9839 C5H2Cl+ 1 96.984 -0.12
  98.9996 C5H4Cl+ 1 98.9996 0.36
  123.995 C6H3ClN+ 2 123.9949 0.83
  125.0027 C6H4ClN+ 2 125.0027 0
  126.0107 C6H5ClN+ 1 126.0105 1.6
  127.0182 C6H6ClN+ 2 127.0183 -1.1
  132.9606 C5H3Cl2+ 1 132.9606 -0.29
  133.9683 C5H4Cl2+ 1 133.9685 -0.95
  142.0054 C6H5ClNO+ 3 142.0054 -0.06
  153.0213 C7H6ClN2+ 1 153.0214 -0.37
  159.9715 C6H4Cl2N+ 2 159.9715 -0.2
  160.9793 C6H5Cl2N+ 2 160.9794 -0.37
  165.0214 C8H6ClN2+ 1 165.0214 0.23
  181.0161 C8H6ClN2O+ 1 181.0163 -0.94
  182.0241 C8H7ClN2O+ 1 182.0241 -0.33
  216.9927 C8H7Cl2N2O+ 1 216.993 -1.47
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.0287 630433.1 14
  60.0444 3426359 76
  62.0601 984213.4 21
  72.9839 1139791.8 25
  82.9449 558499.4 12
  90.0338 1246439.9 27
  96.9839 611056.7 13
  98.9996 856999.4 19
  123.995 3795045 84
  125.0027 22173838 495
  126.0107 1474784.2 32
  127.0182 733808.2 16
  132.9606 44708500 999
  133.9683 1113974.4 24
  142.0054 991662.8 22
  153.0213 17380526 388
  159.9715 17722922 396
  160.9793 22749820 508
  165.0214 1274412.9 28
  181.0161 7074667.5 158
  182.0241 4755130.5 106
  216.9927 1812859.4 40
//
