MassBank Record: SM841202



 Linuron; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 9130
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //