ACCESSION: MSBNK-CASMI_2016-SM841202
RECORD_TITLE: Linuron; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8412

CH$NAME: Linuron
CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₀Cl₂N₂O₂
CH$EXACT_MASS: 248.01193
CH$SMILES: CON(C)C(=O)Nc1ccc(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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.844 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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 loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0bu1-1920000000-f55db1858bb8444427b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.029 C2H4NO+ 1 58.0287 4.95
  60.0446 C2H6NO+ 1 60.0444 2.66
  62.0602 C2H8NO+ 1 62.06 2.27
  88.0393 C3H6NO2+ 1 88.0393 0.32
  106.0499 ClH11N2O2+ 1 106.0504 -4.19
  120.0655 C4H10NO3+ 1 120.0655 0.03
  123.9948 C6H3ClN+ 2 123.9949 -0.25
  125.0027 C6H4ClN+ 2 125.0027 0.3
  127.0185 C6H6ClN+ 1 127.0183 1.32
  132.9606 C5H3Cl2+ 1 132.9606 0.07
  140.0263 C7H7ClN+ 1 140.0262 0.93
  142.0056 C6H5ClNO+ 3 142.0054 1.1
  147.0553 C8H7N2O+ 1 147.0553 -0.07
  153.0214 C7H6ClN2+ 1 153.0214 0.21
  154.029 C7H7ClN2+ 1 154.0292 -1.25
  157.0291 C7H8ClNO+ 2 157.0289 1.21
  159.9716 C6H4Cl2N+ 2 159.9715 0.28
  160.9794 C6H5Cl2N+ 2 160.9794 0.11
  165.0215 C8H6ClN2+ 1 165.0214 0.45
  167.0007 C7H4ClN2O+ 1 167.0007 0.17
  174.9951 C7H7Cl2N+ 1 174.995 0.3
  176.9744 C6H5Cl2NO+ 2 176.9743 0.55
  181.0163 C8H6ClN2O+ 1 181.0163 0.09
  182.0241 C8H7ClN2O+ 1 182.0241 -0.05
  187.9664 C7H4Cl2NO+ 1 187.9664 -0.01
  188.9983 C7H7Cl2N2+ 1 188.9981 0.95
  191.998 C7H8Cl2NO+ 1 191.9977 1.1
  216.9931 C8H7Cl2N2O+ 1 216.993 0.52
  218.001 C8H8Cl2N2O+ 1 218.0008 0.97
  249.0193 C9H11Cl2N2O2+ 1 249.0192 0.34
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.029 68770 1
  60.0446 8640550 135
  62.0602 12086493 190
  88.0393 2414431.2 37
  106.0499 823792.1 12
  120.0655 533545.2 8
  123.9948 1159357.8 18
  125.0027 3605015.2 56
  127.0185 146418.9 2
  132.9606 9492197 149
  140.0263 80264.6 1
  142.0056 200813.5 3
  147.0553 139376.4 2
  153.0214 3471180.5 54
  154.029 375174.8 5
  157.0291 65108.7 1
  159.9716 63518448 999
  160.9794 13972533 219
  165.0215 576389.6 9
  167.0007 137312.5 2
  174.9951 225868.4 3
  176.9744 74312.2 1
  181.0163 2464396.8 38
  182.0241 48823924 767
  187.9664 851894.5 13
  188.9983 64708.2 1
  191.998 518622 8
  216.9931 4019661 63
  218.001 1541031.9 24
  249.0193 43899528 690
//