ACCESSION: MSBNK-Eawag-EA016005
RECORD_TITLE: Linuron; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 160

CH$NAME: Linuron
CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methyl-urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₀Cl₂N₂O₂
CH$EXACT_MASS: 248.0114
CH$SMILES: c1(cc(c(Cl)cc1)Cl)NC(N(OC)C)=O
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$LINK: KEGG C11007
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 249.0194
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0a59-0900000000-b336f99e1cb0b8f8a8a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0444 C2H6NO+ 1 60.0444 0.16
  62.0599 C2H8NO+ 1 62.06 -2.1
  123.995 C9O+ 2 123.9944 4.95
  125.0026 C6H4ClN+ 2 125.0027 -0.31
  132.9606 C5H3Cl2+ 1 132.9606 -0.24
  153.0214 C7H6ClN2+ 1 153.0214 0.05
  159.9716 C6H4Cl2N+ 2 159.9715 0.18
  160.9793 C6H5Cl2N+ 2 160.9794 -0.29
  165.0215 C8H6ClN2+ 1 165.0214 0.41
  173.9869 C7H6Cl2N+ 1 173.9872 -1.5
  174.9946 C7H7Cl2N+ 1 174.995 -2.09
  181.0165 C8H6ClN2O+ 1 181.0163 0.96
  182.0241 C8H7ClN2O+ 1 182.0241 -0.12
  216.9926 C8H7Cl2N2O+ 1 216.993 -1.86
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  60.0444 16705.6 30
  62.0599 12906.1 23
  123.995 17237.5 31
  125.0026 63615.5 114
  132.9606 170935.3 307
  153.0214 67613.8 121
  159.9716 554746.1 999
  160.9793 248480.6 447
  165.0215 7892.1 14
  173.9869 3022 5
  174.9946 3517.3 6
  181.0165 43169.9 77
  182.0241 236155.3 425
  216.9926 30870.1 55
//