ACCESSION: MSBNK-UFZ-WANA020125AF82PH
RECORD_TITLE: Linuron; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Linuron
CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₀Cl₂N₂O₂
CH$EXACT_MASS: 248.01193292
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.660 min

MS$FOCUSED_ION: BASE_PEAK 249.02
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4970226
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 3.11.2

PK$SPLASH: splash10-01q9-0900000000-d2d34c364f5b3b7f7d4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0286 C2H4NO+ 1 58.0287 -2.85
  60.0442 C2H6NO+ 1 60.0444 -3.39
  62.0598 C2H8NO+ 1 62.06 -4.28
  90.0338 C6H4N+ 1 90.0338 -0.54
  119.0603 C7H7N2+ 1 119.0604 -0.47
  123.9949 C6H3ClN+ 2 123.9949 0.11
  125.0027 C6H4ClN+ 2 125.0027 -0.14
  126.0104 C6H5ClN+ 2 126.0105 -0.68
  132.9606 C5H3Cl2+ 1 132.9606 -0.1
  133.9684 C5H4Cl2+ 1 133.9685 -0.09
  142.0056 C6H5ClNO+ 3 142.0054 1.42
  153.0214 C7H6ClN2+ 1 153.0214 -0.08
  159.9715 C6H4Cl2N+ 2 159.9715 -0.01
  160.9793 C6H5Cl2N+ 2 160.9794 -0.2
  165.0216 C8H6ClN2+ 1 165.0214 0.92
  167.0002 C7H4ClN2O+ 1 167.0007 -2.51
  173.9868 C7H6Cl2N+ 1 173.9872 -1.98
  181.0163 C8H6ClN2O+ 1 181.0163 -0.01
  182.0242 C8H7ClN2O+ 1 182.0241 0.08
  216.9929 C8H7Cl2N2O+ 1 216.993 -0.48
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.0286 3109.4 8
  60.0442 13770.3 39
  62.0598 4367.5 12
  90.0338 10310 29
  119.0603 3347.5 9
  123.9949 32967.2 94
  125.0027 180802.7 520
  126.0104 17955.7 51
  132.9606 347076.9 999
  133.9684 12581.2 36
  142.0056 2072.3 5
  153.0214 124464.5 358
  159.9715 106141.6 305
  160.9793 210470.3 605
  165.0216 6750.1 19
  167.0002 3599.2 10
  173.9868 2893.2 8
  181.0163 40937.6 117
  182.0242 25213.8 72
  216.9929 8553.8 24
//