ACCESSION: MSBNK-Athens_Univ-AU232306
RECORD_TITLE: Linuron; LC-ESI-QTOF; MS2; CE: Ramp 19.8-29.6 eV; R=35000; [M+H]+
DATE: 2019.05.31
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.8-29.6 eV
AC$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 9.381 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$FOCUSED_ION: BASE_PEAK 226.0893
MS$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$SPLASH: splash10-06si-0900000000-10af4f53e9851b3513da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0487 C3H7O+ 2 59.0491 -8.02
  60.0438 C2H6NO+ 1 60.0444 -9.5
  62.0595 C2H8NO+ 1 62.06 -7.9
  88.0385 C3H6NO2+ 2 88.0393 -9.59
  106.0506 ClH11N2O2+ 2 106.0504 1.85
  123.9941 Cl2H8NO2+ 3 123.9927 11.76
  125.002 C9HO+ 3 125.0022 -1.21
  125.9914 H8Cl[37]ClNO2+ 1 125.9903 9.32
  126.0069 C8[13]CHO+ 1 126.0061 6.49
  132.96 C5H3Cl2+ 1 132.9606 -4.93
  133.9642 C4[13]CH3Cl2+ 1 133.9645 -2.19
  134.957 C5H3Cl[37]Cl+ 1 134.9582 -9.19
  142.0058 C3H8Cl2N2+ 3 142.0059 -0.95
  147.0529 C8H7N2O+ 1 147.0553 -15.95
  153.02 CH11Cl2N2O2+ 3 153.0192 5.21
  154.0264 C7H7ClN2+ 1 154.0292 -18.66
  155.017 CH11Cl[37]ClN2O2+ 1 155.0168 1.43
  159.9708 C6H4Cl2N+ 2 159.9715 -4.28
  160.9783 C9H2ClO+ 2 160.9789 -3.41
  161.9679 C6H4Cl[37]ClN+ 1 161.9691 -7.69
  162.9752 C9H2[37]ClO+ 1 162.9765 -8
  163.9792 C6H6Cl2O+ 2 163.979 1.05
  165.0195 C2H11Cl2N2O2+ 3 165.0192 2.06
  174.9935 C7H7Cl2N+ 1 174.995 -8.77
  176.9755 C6H5Cl2NO+ 2 176.9743 6.74
  181.0152 C8H6ClN2O+ 2 181.0163 -6.01
  182.0236 C8H7ClN2O+ 1 182.0241 -2.94
  183.0134 C8H6[37]ClN2O+ 1 183.0139 -2.71
  183.0255 C7[13]CH7ClN2O+ 1 183.028 -13.96
  184.0206 C8H7[37]ClN2O+ 1 184.0217 -6.19
  185.0248 C5H11Cl2N2O+ 2 185.0243 2.77
  187.9656 C7H4Cl2NO+ 1 187.9664 -4.32
  191.9947 C7H8Cl2NO+ 1 191.9977 -15.65
  216.9923 C8H7Cl2N2O+ 1 216.993 -3.09
  217.999 C8H8Cl2N2O+ 1 218.0008 -8.52
  218.9888 C8H7Cl[37]ClN2O+ 1 218.9906 -8.19
  219.9957 C8H8Cl[37]ClN2O+ 1 219.9984 -12.34
  249.0195 C9H11Cl2N2O2+ 1 249.0192 1.13
  250.0212 C8[13]CH11Cl2N2O2+ 1 250.0231 -7.6
  251.0158 C9H11Cl[37]ClN2O2+ 1 251.0168 -3.93
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  59.0487 580 5
  60.0438 9160 91
  62.0595 8304 82
  88.0385 1112 11
  106.0506 728 7
  123.9941 1768 17
  125.002 7296 72
  125.9914 900 8
  126.0069 852 8
  132.96 18380 182
  133.9642 1104 10
  134.957 10376 103
  142.0058 740 7
  147.0529 528 5
  153.02 8888 88
  154.0264 1404 13
  155.017 2200 21
  159.9708 100392 999
  160.9783 49180 489
  161.9679 62252 619
  162.9752 21088 209
  163.9792 752 7
  165.0195 836 8
  174.9935 744 7
  176.9755 572 5
  181.0152 6408 63
  182.0236 91372 909
  183.0134 1672 16
  183.0255 6572 65
  184.0206 17340 172
  185.0248 960 9
  187.9656 836 8
  191.9947 532 5
  216.9923 7608 75
  217.999 2416 24
  218.9888 4368 43
  219.9957 868 8
  249.0195 7712 76
  250.0212 1064 10
  251.0158 4580 45
//