ACCESSION: MSBNK-UFZ-WANA0201237762PH
RECORD_TITLE: Linuron; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-01q9-0900000000-fd4c75c09f31f042a7df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0285 C2H4NO+ 1 58.0287 -4.49
  60.0442 C2H6NO+ 1 60.0444 -3.9
  62.0597 C2H8NO+ 1 62.06 -4.71
  90.0337 C6H4N+ 1 90.0338 -1.05
  119.0605 C7H7N2+ 1 119.0604 0.68
  123.9948 C6H3ClN+ 2 123.9949 -0.38
  125.0026 C6H4ClN+ 2 125.0027 -0.56
  126.0104 C6H5ClN+ 2 126.0105 -1.1
  127.0181 C9H3O+ 2 127.0178 1.72
  132.9606 C5H3Cl2+ 1 132.9606 -0.44
  133.9683 C5H4Cl2+ 1 133.9685 -0.89
  140.0262 C7H7ClN+ 1 140.0262 0.41
  142.0055 C6H5ClNO+ 3 142.0054 0.67
  153.0214 C7H6ClN2+ 1 153.0214 -0.18
  159.9715 C6H4Cl2N+ 2 159.9715 -0.29
  160.9792 C6H5Cl2N+ 2 160.9794 -0.67
  165.0211 C8H6ClN2+ 1 165.0214 -1.86
  167.0007 C7H4ClN2O+ 1 167.0007 0.05
  173.9866 C7H6Cl2N+ 1 173.9872 -3.29
  181.0162 C8H6ClN2O+ 1 181.0163 -0.43
  182.024 C8H7ClN2O+ 1 182.0241 -0.51
  216.9929 C8H7Cl2N2O+ 1 216.993 -0.48
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.0285 2684.2 7
  60.0442 18772.5 55
  62.0597 8803.3 25
  90.0337 3289.6 9
  119.0605 3447.5 10
  123.9948 33514.9 98
  125.0026 156846.2 462
  126.0104 8666.4 25
  127.0181 5861.5 17
  132.9606 339107.2 999
  133.9683 4924.2 14
  140.0262 2107.1 6
  142.0055 4367.2 12
  153.0214 125549.5 369
  159.9715 222140 654
  160.9792 256864.9 756
  165.0211 8800.3 25
  167.0007 3730.1 10
  173.9866 3459.4 10
  181.0162 54831.8 161
  182.024 63879.9 188
  216.9929 12716.6 37
//