ACCESSION: MSBNK-Eawag-EA016006
RECORD_TITLE: Linuron; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-06si-0900000000-4ba71cc56fd9adfa9b4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0444 C2H6NO+ 1 60.0444 -0.34
  123.9947 C9O+ 2 123.9944 2.77
  125.0026 C6H4ClN+ 2 125.0027 -0.31
  126.0108 C6H5ClN+ 1 126.0105 2.12
  127.0184 C6H6ClN+ 2 127.0183 0.8
  132.9606 C5H3Cl2+ 1 132.9606 0.14
  133.968 C5H4Cl2+ 1 133.9685 -3.63
  142.0046 C9H2O2+ 1 142.0049 -2.19
  153.0214 C7H6ClN2+ 1 153.0214 0.18
  159.9716 C6H4Cl2N+ 2 159.9715 0.12
  160.9794 C6H5Cl2N+ 2 160.9794 -0.04
  165.0214 C8H6ClN2+ 1 165.0214 -0.32
  167.0007 C7H4ClN2O+ 1 167.0007 -0.1
  173.9876 C7H6Cl2N+ 1 173.9872 2.47
  181.0162 C8H6ClN2O+ 1 181.0163 -0.42
  182.0242 C8H7ClN2O+ 1 182.0241 0.15
  216.993 C8H7Cl2N2O+ 1 216.993 0.02
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  60.0444 9435.3 29
  123.9947 33894.5 106
  125.0026 151688.1 476
  126.0108 4203.5 13
  127.0184 4464.5 14
  132.9606 317838.1 999
  133.968 4485.3 14
  142.0046 6038 18
  153.0214 118587 372
  159.9716 263756 829
  160.9794 263325.8 827
  165.0214 7355.7 23
  167.0007 5559.1 17
  173.9876 3220.7 10
  181.0162 62195.1 195
  182.0242 87357.7 274
  216.993 20227 63
//