ACCESSION: MSBNK-Eawag-EQ00016006
RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-003r-1900000000-7281ae0f4a343f95287a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0288 C2H4NO+ 1 58.0287 0.86
  60.0444 C2H6NO+ 1 60.0444 -0.05
  63.0228 C5H3+ 1 63.0229 -1.33
  72.9839 C3H2Cl+ 1 72.984 -0.12
  82.945 CHCl2+ 1 82.945 0.5
  90.0339 C6H4N+ 1 90.0338 0.89
  96.9839 C5H2Cl+ 1 96.984 -0.75
  97.9919 C5H3Cl+ 1 97.9918 1.64
  98.9996 C5H4Cl+ 1 98.9996 0.21
  106.945 C3HCl2+ 1 106.945 0.56
  118.0522 C7H6N2+ 1 118.0525 -2.74
  123.9948 C6H3ClN+ 2 123.9949 -0.28
  125.0027 C6H4ClN+ 2 125.0027 0.3
  126.0106 C6H5ClN+ 2 126.0105 0.57
  127.0181 C6H6ClN+ 2 127.0183 -2
  132.9606 C5H3Cl2+ 1 132.9606 -0.06
  133.9685 C5H4Cl2+ 1 133.9685 0.42
  139.9901 C3H6Cl2N2+ 2 139.9903 -1.08
  142.0052 C6H5ClNO+ 3 142.0054 -1.35
  153.0214 C7H6ClN2+ 1 153.0214 0.03
  159.9715 C6H4Cl2N+ 2 159.9715 -0.01
  160.9793 C6H5Cl2N+ 2 160.9794 -0.18
  163.0055 C8H4ClN2+ 1 163.0058 -1.67
  167.0007 C7H4ClN2O+ 1 167.0007 -0.05
  181.0163 C8H6ClN2O+ 1 181.0163 0.07
  182.0241 C8H7ClN2O+ 1 182.0241 -0.08
  216.9926 C8H7Cl2N2O+ 1 216.993 -1.75
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  58.0288 1020875.1 19
  60.0444 1700534.8 31
  63.0228 1339731 25
  72.9839 4889578.5 91
  82.945 2750792.2 51
  90.0339 4298447 80
  96.9839 1603930.5 30
  97.9919 557471.9 10
  98.9996 3634475 68
  106.945 1576875.6 29
  118.0522 968756.9 18
  123.9948 3553949.2 66
  125.0027 27855960 523
  126.0106 3892511.8 73
  127.0181 767120.9 14
  132.9606 53124284 999
  133.9685 2631664.8 49
  139.9901 598210.4 11
  142.0052 843078.4 15
  153.0214 18918282 355
  159.9715 5697035 107
  160.9793 17381386 326
  163.0055 608058.6 11
  167.0007 539630.7 10
  181.0163 4468525.5 84
  182.0241 1677279.1 31
  216.9926 593776.9 11
//
