ACCESSION: EA016007
RECORD_TITLE: Linuron; LC-ESI-ITFT; MS2; 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  60.0444 1 C2H6NO+ 60.0444 0.5
  63.023 1 C5H3+ 63.0229 0.53
  72.9838 1 C3H2Cl+ 72.984 -1.84
  82.9449 1 CHCl2+ 82.945 -0.62
  90.0338 1 C6H4N+ 90.0338 0.16
  98.9996 1 C5H4Cl+ 98.9996 -0.04
  106.9448 1 C3HCl2+ 106.945 -1.61
  118.053 1 C7H6N2+ 118.0525 4.15
  119.0606 1 C7H7N2+ 119.0604 2.14
  123.9947 1 C9O+ 123.9944 2.37
  125.0026 1 C6H4ClN+ 125.0027 -0.55
  126.0103 1 C6H5ClN+ 126.0105 -1.61
  132.9606 1 C5H3Cl2+ 132.9606 -0.16
  133.9683 1 C5H4Cl2+ 133.9685 -1.32
  142.0061 1 C6H5ClNO+ 142.0054 4.66
  153.0213 1 C7H6ClN2+ 153.0214 -0.41
  159.9715 1 C6H4Cl2N+ 159.9715 -0.07
  160.9793 1 C6H5Cl2N+ 160.9794 -0.6
  163.0053 1 C8H4ClN2+ 163.0058 -2.84
  165.0218 1 C8H6ClN2+ 165.0214 2.65
  167 1 C7H4ClN2O+ 167.0007 -3.75
  173.9872 1 C7H6Cl2N+ 173.9872 -0.12
  181.0163 1 C8H6ClN2O+ 181.0163 -0.15
  182.0243 1 C8H7ClN2O+ 182.0241 0.65
  201.9687 1 C7H4Cl2N2O+ 201.9695 -4.01
  216.9921 1 C8H7Cl2N2O+ 216.993 -4.17
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  60.0444 6425.6 16
  63.023 2739.7 6
  72.9838 12170 31
  82.9449 4868.4 12
  90.0338 17445.6 44
  98.9996 12146.3 31
  106.9448 3096.3 7
  118.053 3859.9 9
  119.0606 3042 7
  123.9947 27385.3 69
  125.0026 197082.6 503
  126.0103 23228.4 59
  132.9606 391160.1 999
  133.9683 13310.5 33
  142.0061 5485.5 14
  153.0213 132788.7 339
  159.9715 89575.2 228
  160.9793 210651.8 537
  163.0053 6549.6 16
  165.0218 6803 17
  167 3410.9 8
  173.9872 5647.4 14
  181.0163 36975.2 94
  182.0243 22577.8 57
  201.9687 3629.4 9
  216.9921 8360.8 21
