ACCESSION: MSBNK-Eawag-EQ320406
RECORD_TITLE: Metoxuron; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, 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 3204

CH$NAME: Metoxuron
CH$NAME: 3-(3-chloro-4-methoxyphenyl)-1,1-dimethylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃ClN₂O₂
CH$EXACT_MASS: 228.06656
CH$SMILES: Clc1cc(ccc1OC)NC(=O)N(C)C
CH$IUPAC: InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14)
CH$LINK: CAS 19937-59-8
CH$LINK: CHEBI 6907
CH$LINK: KEGG C11011
CH$LINK: PUBCHEM CID:29863
CH$LINK: INCHIKEY DSRNRYQBBJQVCW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 27749
CH$LINK: COMPTOX DTXSID1042158

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 6.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 229.0737
MS$FOCUSED_ION: PRECURSOR_M/Z 229.0738
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-00di-9100000000-a1938c1a07257b245c55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.37
  51.0229 C4H3+ 1 51.0229 -0.13
  52.0181 C3H2N+ 1 52.0182 -0.49
  56.0131 C2H2NO+ 1 56.0131 -0.18
  65.0385 C5H5+ 1 65.0386 -0.72
  72.0443 C3H6NO+ 1 72.0444 -0.97
  78.0338 C5H4N+ 1 78.0338 -0.46
  79.0178 C5H3O+ 1 79.0178 -0.65
  80.013 C4H2NO+ 1 80.0131 -0.88
  95.0491 C6H7O+ 1 95.0491 -0.33
  106.0287 C6H4NO+ 2 106.0287 -0.28
  122.0601 C7H8NO+ 2 122.06 0.41
  125.9866 C6H3ClO+ 1 125.9867 -0.51
  129.0101 C6H6ClO+ 1 129.0102 -0.3
  134.0236 C7H4NO2+ 2 134.0237 -0.26
  149.0471 C8H7NO2+ 2 149.0471 0.13
  156.021 C7H7ClNO+ 2 156.0211 -0.44
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0151 452694.6 1
  51.0229 468495.1 1
  52.0181 905547.4 2
  56.0131 11049565 29
  65.0385 549388.9 1
  72.0443 372728256 999
  78.0338 7583793.5 20
  79.0178 2194057.8 5
  80.013 16118618 43
  95.0491 1463014.9 3
  106.0287 21107476 56
  122.0601 1302255 3
  125.9866 462197.4 1
  129.0101 1909162.4 5
  134.0236 2286137.2 6
  149.0471 2090833.1 5
  156.021 20157960 54
//