ACCESSION: MSBNK-UFZ-WANA0201213166PH
RECORD_TITLE: Linuron; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-06si-0900000000-6553e91025717904db6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0441 C2H6NO+ 1 60.0444 -4.22
  62.0598 C2H8NO+ 1 62.06 -3.12
  123.9948 C6H3ClN+ 2 123.9949 -0.26
  125.0026 C6H4ClN+ 2 125.0027 -0.44
  126.0103 C6H5ClN+ 2 126.0105 -1.83
  127.018 C9H3O+ 2 127.0178 1.3
  132.9606 C5H3Cl2+ 1 132.9606 -0.33
  140.0265 C7H7ClN+ 1 140.0262 2.7
  142.0056 C6H5ClNO+ 3 142.0054 1.1
  153.0213 C7H6ClN2+ 1 153.0214 -0.38
  159.9715 C6H4Cl2N+ 2 159.9715 -0.2
  160.9793 C6H5Cl2N+ 2 160.9794 -0.57
  165.0215 C8H6ClN2+ 1 165.0214 0.64
  173.9878 C7H6Cl2N+ 1 173.9872 3.28
  181.0163 C8H6ClN2O+ 1 181.0163 -0.18
  182.0241 C8H7ClN2O+ 1 182.0241 -0.43
  216.9929 C8H7Cl2N2O+ 1 216.993 -0.62
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  60.0441 12929.1 60
  62.0598 9127.8 42
  123.9948 13947 65
  125.0026 56184.8 264
  126.0103 1357.6 6
  127.018 1610.9 7
  132.9606 133871.7 630
  140.0265 1537.5 7
  142.0056 1475 6
  153.0213 49399.4 232
  159.9715 212092.6 999
  160.9793 134978.8 635
  165.0215 5570.7 26
  173.9878 1646.7 7
  181.0163 29143.9 137
  182.0241 75552.7 355
  216.9929 13453.6 63
//