ACCESSION: MSBNK-Athens_Univ-AU232304
RECORD_TITLE: Linuron; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.305 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$FOCUSED_ION: BASE_PEAK 249.0186
MS$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$SPLASH: splash10-01q9-0900000000-8b173d890d8c9d0d48d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0436 C7H5N2+ 3 117.0447 -9.31
  118.0517 C7H6N2+ 3 118.0525 -7.03
  119.059 C7H7N2+ 1 119.0604 -11.37
  123.9937 C6H3ClN+ 3 123.9949 -8.91
  125.0018 C6H4ClN+ 3 125.0027 -6.83
  125.9907 C6H3[37]ClN+ 1 125.9925 -13.61
  126.0079 Cl2H10NO2+ 3 126.0083 -3.36
  126.9987 C6H4[37]ClN+ 1 127.0003 -12.69
  127.016 Cl2H11NO2+ 3 127.0161 -1.09
  128.005 C3H8Cl2N+ 2 128.0028 17.16
  132.9597 C5H3Cl2+ 2 132.9606 -6.67
  133.9645 C4[13]CH3Cl2+ 1 133.9645 -0.17
  134.9567 C5H3Cl[37]Cl+ 1 134.9582 -11.64
  135.9621 C3H2Cl2N2+ 1 135.959 23.4
  139.0042 Cl2H9N2O2+ 4 139.0036 4.63
  139.9885 C9O2+ 3 139.9893 -5.65
  140.0254 C7H7ClN+ 1 140.0262 -5.63
  142.004 C9H2O2+ 3 142.0049 -6.76
  147.0543 C8H7N2O+ 1 147.0553 -6.85
  153.0203 C7H6ClN2+ 3 153.0214 -7.49
  154.0241 C6[13]CH6ClN2+ 1 154.0253 -7.54
  155.0173 C7H6[37]ClN2+ 1 155.019 -10.88
  156.0211 C7H7ClNO+ 2 156.0211 0.08
  159.9704 C6H4Cl2N+ 2 159.9715 -6.8
  160.9781 C6H5Cl2N+ 2 160.9794 -7.88
  161.9673 C6H4Cl[37]ClN+ 1 161.9691 -11.26
  162.9751 C6H5Cl[37]ClN+ 1 162.977 -11.23
  163.9788 C6H6Cl2O+ 2 163.979 -1.57
  165.0197 C8H6ClN2+ 3 165.0214 -10.39
  166.9994 C7H4ClN2O+ 2 167.0007 -7.76
  167.0166 C8H6[37]ClN2+ 1 167.019 -14.09
  168.996 C7H4[37]ClN2O+ 1 168.9983 -13.55
  173.9858 C7H6Cl2N+ 1 173.9872 -7.74
  174.9809 C6H5Cl2N2+ 2 174.9824 -8.54
  175.9835 C7H6Cl[37]ClN+ 1 175.9848 -7.48
  176.9767 C6H5Cl[37]ClN2+ 1 176.98 -18.53
  181.0153 C8H6ClN2O+ 2 181.0163 -5.85
  182.0227 C8H7ClN2O+ 1 182.0241 -7.83
  183.012 C8H6[37]ClN2O+ 1 183.0139 -10.24
  184.02 C8H7[37]ClN2O+ 1 184.0217 -9.23
  201.9683 C7H4Cl2N2O+ 1 201.9695 -6.1
  216.9922 C8H7Cl2N2O+ 1 216.993 -3.89
  218.9889 C8H7Cl[37]ClN2O+ 1 218.9906 -7.86
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  117.0436 1924 5
  118.0517 3940 12
  119.059 2020 6
  123.9937 25500 78
  125.0018 142164 436
  125.9907 6084 18
  126.0079 17320 53
  126.9987 35348 108
  127.016 3788 11
  128.005 4004 12
  132.9597 325692 999
  133.9645 19312 59
  134.9567 182580 560
  135.9621 9020 27
  139.0042 1796 5
  139.9885 3512 10
  140.0254 1728 5
  142.004 2640 8
  147.0543 2440 7
  153.0203 160896 493
  154.0241 10516 32
  155.0173 36012 110
  156.0211 1844 5
  159.9704 133748 410
  160.9781 244132 748
  161.9673 76228 233
  162.9751 128308 393
  163.9788 4796 14
  165.0197 10464 32
  166.9994 6920 21
  167.0166 1992 6
  168.996 1840 5
  173.9858 4536 13
  174.9809 2712 8
  175.9835 3132 9
  176.9767 2256 6
  181.0153 62816 192
  182.0227 60260 184
  183.012 15268 46
  184.02 13380 41
  201.9683 1844 5
  216.9922 13904 42
  218.9889 9664 29
//