ACCESSION: MSBNK-Eawag-EQ00016007
RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-0089-9800000000-6c4036b26b2bf79e87b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.32
  60.0443 C2H6NO+ 1 60.0444 -1.58
  62.0151 C5H2+ 1 62.0151 -0.62
  63.0229 C5H3+ 1 63.0229 -0.24
  64.0181 C4H2N+ 1 64.0182 -0.52
  72.9839 C3H2Cl+ 1 72.984 -0.23
  76.0181 C5H2N+ 1 76.0182 -0.89
  78.0337 C5H4N+ 1 78.0338 -1.83
  81.0334 C5H5O+ 1 81.0335 -1.11
  82.945 CHCl2+ 1 82.945 -0.06
  89.0258 C6H3N+ 1 89.026 -1.87
  90.0339 C6H4N+ 1 90.0338 0.39
  91.0416 C6H5N+ 1 91.0417 -0.26
  96.984 C5H2Cl+ 1 96.984 0.04
  97.9917 C5H3Cl+ 1 97.9918 -0.46
  98.9996 C5H4Cl+ 1 98.9996 0.05
  106.945 C3HCl2+ 1 106.945 0.2
  108.0446 C6H6NO+ 2 108.0444 1.53
  108.9837 C6H2Cl+ 1 108.984 -2.42
  111.9949 C5H3ClN+ 2 111.9949 0.2
  117.0447 C7H5N2+ 1 117.0447 0.06
  118.0526 C7H6N2+ 1 118.0525 0.1
  123.9949 C6H3ClN+ 2 123.9949 0.58
  125.0027 C6H4ClN+ 2 125.0027 0.18
  126.0105 C6H5ClN+ 2 126.0105 -0.03
  132.9606 C5H3Cl2+ 1 132.9606 -0.17
  133.9682 C5H4Cl2+ 1 133.9685 -1.63
  139.0056 C6H4ClN2+ 2 139.0058 -1.26
  139.9902 C3H6Cl2N2+ 2 139.9903 -0.64
  153.0214 C7H6ClN2+ 1 153.0214 -0.27
  160.9792 C6H5Cl2N+ 2 160.9794 -0.85
  181.0161 C8H6ClN2O+ 1 181.0163 -1.19
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  58.0287 1122349.2 44
  60.0443 450694 17
  62.0151 1456976.8 57
  63.0229 7702884 302
  64.0181 596130.1 23
  72.9839 18190918 714
  76.0181 435646 17
  78.0337 420580.8 16
  81.0334 1165895.5 45
  82.945 8405734 330
  89.0258 454860.6 17
  90.0339 11481472 450
  91.0416 1780715.8 69
  96.984 3700787.5 145
  97.9917 1181017.4 46
  98.9996 11480264 450
  106.945 3614153.5 141
  108.0446 645610.5 25
  108.9837 517080.4 20
  111.9949 501690.5 19
  117.0447 1793971.5 70
  118.0526 3344048.8 131
  123.9949 1184042.5 46
  125.0027 13912714 546
  126.0105 2734212.5 107
  132.9606 25442068 999
  133.9682 1395397 54
  139.0056 566147.1 22
  139.9902 742672.1 29
  153.0214 6300953.5 247
  160.9792 3022468.8 118
  181.0161 556395.8 21
//
