ACCESSION: MSBNK-UFZ-UF403101
RECORD_TITLE: Linuron; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4031

CH$NAME: Linuron
CH$NAME: 3-(3,4-Dichlorophenyl)-1-methoxy-1-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₀Cl₂N₂O₂
CH$EXACT_MASS: 248.0119
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.574 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 226.0894
MS$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 2.2.1

PK$SPLASH: splash10-0a59-0900000000-833a0572124f449cb67a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.9949 C6H3ClN+ 2 123.9949 0.42
  125.0027 C6H4ClN+ 2 125.0027 0.39
  132.9606 C5H3Cl2+ 1 132.9606 -0.08
  153.0215 C7H6ClN2+ 1 153.0214 0.75
  159.9715 C6H4Cl2N+ 2 159.9715 0.07
  160.9794 C6H5Cl2N+ 2 160.9794 0.13
  165.0217 C8H6ClN2+ 1 165.0214 2.01
  181.0163 C8H6ClN2O+ 1 181.0163 0.18
  182.0242 C8H7ClN2O+ 1 182.0241 0.15
  187.9667 C7H4Cl2NO+ 1 187.9664 1.22
  216.993 C8H7Cl2N2O+ 1 216.993 -0.04
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  123.9949 6171.4 25
  125.0027 16674.4 69
  132.9606 43927.7 182
  153.0215 17508.6 72
  159.9715 240896.2 999
  160.9794 89928.8 372
  165.0217 1999.1 8
  181.0163 11127.6 46
  182.0242 105430 437
  187.9667 1378.5 5
  216.993 14885.2 61
//