ACCESSION: MSBNK-Eawag-EQ320455
RECORD_TITLE: Metoxuron; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0gb9-0900000000-841d1e77649d196a63ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 1 65.9985 0.65
  89.0033 C6HO- 1 89.0033 -0.32
  118.0298 C7H4NO- 2 118.0298 0.11
  132.0091 C7H2NO2- 2 132.0091 -0.32
  132.0454 C8H6NO- 2 132.0455 -0.51
  139.9908 C6H3ClNO- 2 139.9909 -0.32
  140.9988 C9HO2- 2 140.9982 4.45
  151.9908 C10O2- 2 151.9904 3.11
  152.9989 C7H4ClNO- 2 152.9987 1.44
  154.0065 C7H5ClNO- 2 154.0065 -0.1
  155.0098 C2H6ClN3O3- 1 155.0103 -3.34
  167.9858 C7H3ClNO2- 1 167.9858 -0.12
  168.0221 C8H7ClNO- 1 168.0222 -0.33
  197.0123 C8H6ClN2O2- 1 197.0123 -0.3
  211.028 C9H8ClN2O2- 1 211.028 0.29
  212.0354 C9H9ClN2O2- 1 212.0358 -1.86
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.9986 2026.5 1
  89.0033 17676.2 14
  118.0298 15498.6 12
  132.0091 123861.6 102
  132.0454 7399.1 6
  139.9908 9254.5 7
  140.9988 7806.3 6
  151.9908 42990.3 35
  152.9989 3113.3 2
  154.0065 1208711.2 999
  155.0098 2271.5 1
  167.9858 1015996.4 839
  168.0221 473939.9 391
  197.0123 39020.8 32
  211.028 3141.5 2
  212.0354 2006.8 1
//