ACCESSION: MSBNK-Athens_Univ-AU232305
RECORD_TITLE: Linuron; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 9.296 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$FOCUSED_ION: BASE_PEAK 249.0183
MS$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$SPLASH: splash10-001i-0900000000-6043e7521331bc1b9d11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0442 C7H5N2+ 3 117.0447 -4.53
  118.0517 C7H6N2+ 3 118.0525 -7.34
  119.059 C7H7N2+ 1 119.0604 -11.72
  123.9939 C6H3ClN+ 3 123.9949 -8.06
  125.0018 C6H4ClN+ 3 125.0027 -7.42
  125.991 C6H3[37]ClN+ 1 125.9925 -11.75
  126.0087 C9H2O+ 3 126.01 -10.59
  126.9985 C6H4[37]ClN+ 1 127.0003 -14.3
  127.0154 C8[13]CH2O+ 1 127.0139 11.59
  128.0057 C3H8Cl2N+ 1 128.0028 22.48
  132.9597 C5H3Cl2+ 2 132.9606 -6.97
  133.9653 C4[13]CH3Cl2+ 1 133.9645 5.87
  134.9566 C5H3Cl[37]Cl+ 1 134.9582 -12.05
  138.0091 CH10Cl2NO2+ 2 138.0083 5.55
  139.0043 Cl2H9N2O2+ 4 139.0036 5.05
  139.9887 C6H3ClNO+ 3 139.9898 -7.9
  141.9853 C6H3[37]ClNO+ 1 141.9874 -14.26
  142.004 C9H2O2+ 3 142.0049 -6.68
  145.0496 C9H7NO+ 2 145.0522 -18.06
  147.9696 C8HClO+ 2 147.971 -10.07
  153.0203 C7H6ClN2+ 3 153.0214 -7.31
  154.0232 C6[13]CH6ClN2+ 1 154.0253 -13.73
  155.0169 C7H6[37]ClN2+ 1 155.019 -13.8
  156.0203 C7H7ClNO+ 2 156.0211 -4.7
  159.9702 C6H4Cl2N+ 2 159.9715 -8.41
  160.9781 C6H5Cl2N+ 2 160.9794 -8.06
  161.9668 C6H4Cl[37]ClN+ 1 161.9691 -14.26
  161.9799 C5[13]CH5Cl2N+ 1 161.9833 -20.74
  162.9751 C6H5Cl[37]ClN+ 1 162.977 -11.36
  163.0044 C2H9Cl2N2O2+ 3 163.0036 4.98
  163.9793 C6H6Cl2O+ 2 163.979 1.48
  163.999 C9H5ClO+ 2 164.0023 -20.26
  165.0003 C2H9Cl[37]ClN2O2+ 1 165.0012 -5.5
  165.0197 C2H11Cl2N2O2+ 3 165.0192 3.14
  166.9992 C7H4ClN2O+ 2 167.0007 -8.63
  172.9643 C9ClNO+ 2 172.9663 -11.33
  173.9859 C7H6Cl2N+ 1 173.9872 -7.27
  174.981 C9H2ClNO+ 2 174.9819 -5.63
  175.9829 C7H6Cl[37]ClN+ 1 175.9848 -10.45
  181.0151 C8H6ClN2O+ 2 181.0163 -6.95
  182.0221 C8H7ClN2O+ 1 182.0241 -11.06
  183.0119 C8H6[37]ClN2O+ 1 183.0139 -10.8
  184.0195 C8H7[37]ClN2O+ 1 184.0217 -11.98
  201.9691 C7H4Cl2N2O+ 1 201.9695 -1.93
  203.9644 C7H4Cl[37]ClN2O+ 1 203.9671 -13.08
  216.9922 C8H7Cl2N2O+ 1 216.993 -3.61
  218.9893 C8H7Cl[37]ClN2O+ 1 218.9906 -5.74
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  117.0442 5052 18
  118.0517 8676 31
  119.059 1888 6
  123.9939 14240 52
  125.0018 137980 507
  125.991 4008 14
  126.0087 27168 99
  126.9985 30540 112
  127.0154 4064 14
  128.0057 6116 22
  132.9597 271816 999
  133.9653 20604 75
  134.9566 140776 517
  138.0091 2288 8
  139.0043 4480 16
  139.9887 6704 24
  141.9853 1600 5
  142.004 1384 5
  145.0496 3680 13
  147.9696 2208 8
  153.0203 125124 459
  154.0232 10308 37
  155.0169 27784 102
  156.0203 2044 7
  159.9702 26808 98
  160.9781 123500 453
  161.9668 14224 52
  161.9799 7552 27
  162.9751 64340 236
  163.0044 6012 22
  163.9793 2716 9
  163.999 1944 7
  165.0003 1764 6
  165.0197 5376 19
  166.9992 5092 18
  172.9643 1484 5
  173.9859 3292 12
  174.981 2364 8
  175.9829 2564 9
  181.0151 26144 96
  182.0221 12020 44
  183.0119 6200 22
  184.0195 2644 9
  201.9691 1664 6
  203.9644 1484 5
  216.9922 3168 11
  218.9893 1704 6
//