ACCESSION: MSBNK-Eawag-EQ320458
RECORD_TITLE: Metoxuron; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 6.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 182.9883
MS$FOCUSED_ION: PRECURSOR_M/Z 227.0593
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$SPLASH: splash10-0f79-9500000000-4c3e0d7b8da7157297e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.25
  61.0083 C5H- 1 61.0084 -0.55
  63.024 C5H3- 1 63.024 -0.53
  65.0033 C4HO- 1 65.0033 0.33
  65.9986 C3NO- 1 65.9985 0.65
  76.0193 C5H2N- 1 76.0193 -0.03
  77.0033 C5HO- 1 77.0033 0.8
  89.0033 C6HO- 1 89.0033 -0.09
  91.0189 C6H3O- 1 91.0189 -0.53
  116.0142 C7H2NO- 2 116.0142 -0.24
  118.0298 C7H4NO- 2 118.0298 -0.32
  132.0091 C7H2NO2- 2 132.0091 -0.24
  151.9908 C10O2- 2 151.9904 3.04
  167.9851 C7H3ClNO2- 1 167.9858 -3.81
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.0036 2279.2 73
  61.0083 2012.1 64
  63.024 1581.5 51
  65.0033 2203.4 71
  65.9986 3076.3 99
  76.0193 2989.2 96
  77.0033 3704.3 119
  89.0033 30960.4 999
  91.0189 1974.1 63
  116.0142 5493.1 177
  118.0298 661.8 21
  132.0091 2121.8 68
  151.9908 24604.9 793
  167.9851 417.9 13
//