ACCESSION: EA016004
RECORD_TITLE: Linuron; LC-ESI-ITFT; MS2; 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  60.0444 1 C2H6NO+ 60.0444 -0.67
  62.06 1 C2H8NO+ 62.06 -0.49
  123.9942 1 C9O+ 123.9944 -1.34
  125.0029 1 C6H4ClN+ 125.0027 1.53
  132.9606 1 C5H3Cl2+ 132.9606 -0.01
  153.0216 1 C7H6ClN2+ 153.0214 1.23
  159.9716 1 C6H4Cl2N+ 159.9715 0.49
  160.9793 1 C6H5Cl2N+ 160.9794 -0.29
  174.995 1 C7H7Cl2N+ 174.995 -0.09
  181.0167 1 C8H6ClN2O+ 181.0163 2.06
  182.0242 1 C8H7ClN2O+ 182.0241 0.26
  187.9672 1 C7H4Cl2NO+ 187.9664 4.17
  216.993 1 C8H7Cl2N2O+ 216.993 0.16
  249.0197 1 C9H11Cl2N2O2+ 249.0192 2.13
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  60.0444 28181 38
  62.06 31668.2 43
  123.9942 3999 5
  125.0029 8220.3 11
  132.9606 34061.1 46
  153.0216 13019.9 17
  159.9716 724205.4 999
  160.9793 182868 252
  174.995 3681.4 5
  181.0167 5743 7
  182.0242 422464 582
  187.9672 6350.3 8
  216.993 53071.5 73
  249.0197 18900.1 26
