ACCESSION: EA016013
RECORD_TITLE: Linuron; LC-ESI-ITFT; MS2; 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$ANNOTATION: m/z num {formula mass error(ppm)}
  60.0443 1 C2H6NO+ 60.0444 -1.17
  63.0228 1 C5H3+ 63.0229 -1.69
  72.9839 1 C3H2Cl+ 72.984 -0.47
  82.9449 1 CHCl2+ 82.945 -0.99
  90.0338 1 C6H4N+ 90.0338 -0.51
  98.9995 1 C5H4Cl+ 98.9996 -0.55
  106.9449 1 C3HCl2+ 106.945 -0.95
  118.0525 1 C7H6N2+ 118.0525 -0.67
  123.9948 1 C9O+ 123.9944 3.42
  125.0026 1 C6H4ClN+ 125.0027 -0.39
  126.0104 1 C6H5ClN+ 126.0105 -0.82
  127.0182 1 C6H6ClN+ 127.0183 -0.62
  132.9606 1 C5H3Cl2+ 132.9606 -0.31
  133.9683 1 C5H4Cl2+ 133.9685 -0.95
  142.0054 1 C6H5ClNO+ 142.0054 -0.27
  153.0213 1 C7H6ClN2+ 153.0214 -0.67
  159.9715 1 C6H4Cl2N+ 159.9715 -0.51
  160.9793 1 C6H5Cl2N+ 160.9794 -0.41
  163.0055 1 C8H4ClN2+ 163.0058 -1.42
  165.0213 1 C8H6ClN2+ 165.0214 -0.56
  167.0005 1 C7H4ClN2O+ 167.0007 -1.06
  173.987 1 C7H6Cl2N+ 173.9872 -1.33
  181.0162 1 C8H6ClN2O+ 181.0163 -0.76
  182.0239 1 C8H7ClN2O+ 182.0241 -1.44
  201.9696 1 C7H4Cl2N2O+ 201.9695 0.3
  216.9925 1 C8H7Cl2N2O+ 216.993 -2.1
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  60.0443 3057.9 11
  63.0228 1992.5 7
  72.9839 6508.4 24
  82.9449 3295.5 12
  90.0338 8550.5 32
  98.9995 5986.8 22
  106.9449 2533.4 9
  118.0525 1842.6 6
  123.9948 17206.6 64
  125.0026 127694.6 479
  126.0104 11340.7 42
  127.0182 2181.8 8
  132.9606 266123.6 999
  133.9683 10976.8 41
  142.0054 2825.3 10
  153.0213 88603.2 332
  159.9715 53149.9 199
  160.9793 148384 557
  163.0055 2722.8 10
  165.0213 4510.1 16
  167.0005 3551.9 13
  173.987 3056.2 11
  181.0162 21413.2 80
  182.0239 12492.5 46
  201.9696 1400 5
  216.9925 6231.3 23
