ACCESSION: MSBNK-Eawag-EQ00016009
RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-0229-9000000000-864c711d5d16bf3a463a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 -0.05
  58.0287 C2H4NO+ 1 58.0287 -0.06
  61.0073 C5H+ 1 61.0073 0.42
  61.9792 CHClN+ 1 61.9792 0.26
  62.0151 C5H2+ 1 62.0151 -0.07
  63.0229 C5H3+ 1 63.0229 -0.17
  64.0182 C4H2N+ 1 64.0182 0.2
  64.0307 C5H4+ 1 64.0308 -0.56
  65.0386 C5H5+ 1 65.0386 0.57
  72.9839 C3H2Cl+ 1 72.984 -0.12
  74.0151 C6H2+ 1 74.0151 -0.41
  75.0228 C6H3+ 1 75.0229 -1.2
  76.0181 C5H2N+ 1 76.0182 -0.49
  81.0337 C5H5O+ 2 81.0335 2.56
  82.945 CHCl2+ 1 82.945 0.04
  84.984 C4H2Cl+ 1 84.984 0.3
  89.0261 C6H3N+ 1 89.026 1.3
  90.0338 C6H4N+ 1 90.0338 0.05
  91.0417 C6H5N+ 1 91.0417 0
  96.984 C5H2Cl+ 1 96.984 0.35
  98.9996 C5H4Cl+ 1 98.9996 0.13
  106.9451 C3HCl2+ 1 106.945 0.7
  108.9843 C6H2Cl+ 1 108.984 2.97
  118.0525 C7H6N2+ 1 118.0525 -0.8
  125.0026 C6H4ClN+ 2 125.0027 -0.31
  132.9605 C5H3Cl2+ 1 132.9606 -1.09
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  52.0182 836941.1 23
  58.0287 1221590.4 33
  61.0073 2263119.8 62
  61.9792 1556816 43
  62.0151 8363424.5 232
  63.0229 21915784 608
  64.0182 3066738.8 85
  64.0307 865237.5 24
  65.0386 416647.3 11
  72.9839 35996024 999
  74.0151 2238545.5 62
  75.0228 994254.1 27
  76.0181 2514600 69
  81.0337 418254.3 11
  82.945 11073126 307
  84.984 454270.1 12
  89.0261 416435.7 11
  90.0338 5559113.5 154
  91.0417 3108478.8 86
  96.984 3693950.2 102
  98.9996 5815151 161
  106.9451 3710589.8 102
  108.9843 485201.9 13
  118.0525 1441660.6 40
  125.0026 845968.4 23
  132.9605 1603614 44
//
