ACCESSION: EA016006
RECORD_TITLE: Linuron; LC-ESI-ITFT; MS2; 75%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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 10774645
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  60.0444 1 C2H6NO+ 60.0444 -0.34
  123.9947 1 C9O+ 123.9944 2.77
  125.0026 1 C6H4ClN+ 125.0027 -0.31
  126.0108 1 C6H5ClN+ 126.0105 2.12
  127.0184 1 C6H6ClN+ 127.0183 0.8
  132.9606 1 C5H3Cl2+ 132.9606 0.14
  133.968 1 C5H4Cl2+ 133.9685 -3.63
  142.0046 1 C9H2O2+ 142.0049 -2.19
  153.0214 1 C7H6ClN2+ 153.0214 0.18
  159.9716 1 C6H4Cl2N+ 159.9715 0.12
  160.9794 1 C6H5Cl2N+ 160.9794 -0.04
  165.0214 1 C8H6ClN2+ 165.0214 -0.32
  167.0007 1 C7H4ClN2O+ 167.0007 -0.1
  173.9876 1 C7H6Cl2N+ 173.9872 2.47
  181.0162 1 C8H6ClN2O+ 181.0163 -0.42
  182.0242 1 C8H7ClN2O+ 182.0241 0.15
  216.993 1 C8H7Cl2N2O+ 216.993 0.02
PK$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
