ACCESSION: MSBNK-Eawag-EA016012
RECORD_TITLE: Linuron; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 15000
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$SPLASH: splash10-06si-0900000000-ffd95096c1c8b7c41e98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0442 C2H6NO+ 1 60.0444 -2.34
  62.0599 C2H8NO+ 1 62.06 -1.94
  98.9996 C5H4Cl+ 1 98.9996 -0.14
  119.0604 C7H7N2+ 1 119.0604 0.13
  123.9948 C9O+ 2 123.9944 3.34
  125.0026 C6H4ClN+ 2 125.0027 -0.55
  126.0105 C6H5ClN+ 2 126.0105 0.21
  132.9606 C5H3Cl2+ 1 132.9606 -0.47
  133.9681 C5H4Cl2+ 1 133.9685 -2.74
  142.0051 C9H2O2+ 2 142.0049 0.98
  153.0213 C7H6ClN2+ 1 153.0214 -0.47
  159.9714 C6H4Cl2N+ 2 159.9715 -0.69
  160.9793 C6H5Cl2N+ 2 160.9794 -0.53
  165.0212 C8H6ClN2+ 1 165.0214 -1.29
  167.0009 C7H4ClN2O+ 1 167.0007 1.58
  181.0163 C8H6ClN2O+ 1 181.0163 -0.31
  182.024 C8H7ClN2O+ 1 182.0241 -0.51
  216.9927 C8H7Cl2N2O+ 1 216.993 -1.27
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  60.0442 5766.7 24
  62.0599 3327.6 14
  98.9996 2467.2 10
  119.0604 2078 8
  123.9948 26737.1 114
  125.0026 102589.7 441
  126.0105 3665 15
  132.9606 232372.6 999
  133.9681 1959.3 8
  142.0051 4021.8 17
  153.0213 81180.8 349
  159.9714 181846.5 781
  160.9793 181511.8 780
  165.0212 4829.9 20
  167.0009 3523.4 15
  181.0163 43363 186
  182.024 52895.2 227
  216.9927 17200.1 73
//