ACCESSION: MSBNK-Eawag-EQ317301
RECORD_TITLE: Monolinuron; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3173

CH$NAME: Monolinuron
CH$NAME: 3-(4-chlorophenyl)-1-methoxy-1-methyl-urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁ClN₂O₂
CH$EXACT_MASS: 214.05091
CH$SMILES: Clc1ccc(NC(=O)N(OC)C)cc1
CH$IUPAC: InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
CH$LINK: CAS 1746-81-2
CH$LINK: PUBCHEM CID:15629
CH$LINK: INCHIKEY LKJPSUCKSLORMF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14868
CH$LINK: COMPTOX DTXSID0037576

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 8.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 215.0581
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0582
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 1.9.6

PK$SPLASH: splash10-016s-1950000000-c04dfd2d064d87f0e1a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0445 C2H6NO+ 1 60.0444 1.16
  62.0601 C2H8NO+ 1 62.06 0.64
  72.9836 C3H2Cl+ 1 72.984 -4.72
  88.0391 C3H6NO2+ 1 88.0393 -1.87
  98.9994 C5H4Cl+ 1 98.9996 -2.26
  106.0498 C3H8NO3+ 1 106.0499 -0.94
  119.0602 C7H7N2+ 1 119.0604 -1.63
  126.0103 C6H5ClN+ 2 126.0105 -1.37
  127.018 C9H3O+ 2 127.0178 1.49
  141.0337 C7H8ClN+ 1 141.034 -1.62
  147.055 C8H7N2O+ 1 147.0553 -1.9
  148.0628 C8H8N2O+ 1 148.0631 -1.79
  154.0052 C7H5ClNO+ 1 154.0054 -1.61
  155.0368 C7H8ClN2+ 1 155.0371 -1.89
  158.0365 C7H9ClNO+ 1 158.0367 -1.44
  168.0083 C7H5ClN2O+ 1 168.0085 -1.32
  183.0318 C8H8ClN2O+ 1 183.032 -1.13
  184.0396 C8H9ClN2O+ 1 184.0398 -1.15
  215.0579 C9H12ClN2O2+ 1 215.0582 -1.45
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  60.0445 12423376.4 59
  62.0601 43545638 209
  72.9836 259432.1 1
  88.0391 9011956.4 43
  98.9994 2423924.8 11
  106.0498 837639.2 4
  119.0602 519399.6 2
  126.0103 147153852.8 708
  127.018 14601457.7 70
  141.0337 269482.3 1
  147.055 831649 4
  148.0628 130526819.7 628
  154.0052 5355219.8 25
  155.0368 863388.5 4
  158.0365 485191.7 2
  168.0083 287464.4 1
  183.0318 10031473.5 48
  184.0396 12657418.4 60
  215.0579 207607274.1 999
//