ACCESSION: MSBNK-Athens_Univ-AU232302
RECORD_TITLE: Linuron; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2323

CH$NAME: Linuron
CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$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$LINK: CHEMSPIDER 9130
CH$LINK: COMPTOX DTXSID2024163

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.313 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 249.019
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-06si-0900000000-c8eb947f7176f0ebc981
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.9938 C9O+ 3 123.9944 -4.92
  125.0017 C9HO+ 3 125.0022 -3.76
  132.9596 C5H3Cl2+ 2 132.9606 -7.87
  134.9563 C5H3Cl[37]Cl+ 1 134.9582 -14.08
  153.0203 C7H6ClN2+ 3 153.0214 -7.51
  155.0173 C7H6[37]ClN2+ 1 155.019 -11.03
  159.9704 C6H4Cl2N+ 2 159.9715 -7.16
  160.9776 C6H5Cl2N+ 2 160.9794 -11.22
  161.9675 C6H4Cl[37]ClN+ 1 161.9691 -10.17
  162.9747 C6H5Cl[37]ClN+ 1 162.977 -13.62
  163.9788 C6H6Cl2O+ 2 163.979 -1.39
  181.0149 C8H6ClN2O+ 2 181.0163 -7.67
  182.0231 C8H7ClN2O+ 1 182.0241 -5.48
  183.0261 C7[13]CH7ClN2O+ 1 183.028 -10.85
  184.0204 C8H7[37]ClN2O+ 1 184.0217 -7.52
  185.0231 C8H8ClNO2+ 2 185.0238 -3.64
  187.965 C7H4Cl2NO+ 1 187.9664 -7.58
  216.992 C8H7Cl2N2O+ 1 216.993 -4.81
  217.9992 C8H8Cl2N2O+ 1 218.0008 -7.53
  218.989 C8H7Cl[37]ClN2O+ 1 218.9906 -7.12
  219.9961 C8H8Cl[37]ClN2O+ 1 219.9984 -10.54
  249.0186 C9H11Cl2N2O2+ 1 249.0192 -2.59
  250.0212 C8[13]CH11Cl2N2O2+ 1 250.0231 -7.63
  251.0155 C9H11Cl[37]ClN2O2+ 1 251.0168 -5.3
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  123.9938 5396 8
  125.0017 14780 23
  132.9596 37992 60
  134.9563 21832 34
  153.0203 15848 25
  155.0173 3784 6
  159.9704 628652 999
  160.9776 152916 243
  161.9675 360240 572
  162.9747 87152 138
  163.9788 3396 5
  181.0149 13676 21
  182.0231 581516 924
  183.0261 38488 61
  184.0204 115504 183
  185.0231 6128 9
  187.965 4792 7
  216.992 39816 63
  217.9992 16232 25
  218.989 23304 37
  219.9961 8688 13
  249.0186 53712 85
  250.0212 5264 8
  251.0155 32468 51
//