ACCESSION: MSBNK-Eawag-EQ320456
RECORD_TITLE: Metoxuron; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 6.0 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$SPLASH: splash10-0uxr-0900000000-ef49ff52763de1897fd0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0192 C4H2N- 1 64.0193 -1.13
  65.0033 C4HO- 1 65.0033 -0.13
  65.9985 C3NO- 1 65.9985 0.04
  76.0193 C5H2N- 1 76.0193 -0.03
  89.0033 C6HO- 1 89.0033 -0.2
  91.0189 C6H3O- 1 91.0189 -0.64
  106.0298 C6H4NO- 2 106.0298 -0.16
  118.0299 C7H4NO- 2 118.0298 0.28
  126.9953 C6H4ClO- 1 126.9956 -2.17
  132.0091 C7H2NO2- 2 132.0091 -0.24
  132.0454 C8H6NO- 2 132.0455 -0.43
  139.9908 C6H3ClNO- 2 139.9909 -0.46
  140.9988 C9HO2- 2 140.9982 3.88
  151.9909 C10O2- 2 151.9904 3.24
  152.9987 C7H4ClNO- 2 152.9987 0.2
  154.0066 C7H5ClNO- 2 154.0065 0.23
  155.0101 C2H6ClN3O3- 1 155.0103 -1.66
  166.0062 C8H5ClNO- 1 166.0065 -1.6
  167.9858 C7H3ClNO2- 1 167.9858 0.18
  168.0221 C8H7ClNO- 1 168.0222 -0.21
  197.0126 C8H6ClN2O2- 1 197.0123 1.48
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  64.0192 660.3 1
  65.0033 2157.4 3
  65.9985 6673.2 11
  76.0193 1957.2 3
  89.0033 46071.7 79
  91.0189 1838.8 3
  106.0298 712.3 1
  118.0299 25260.5 43
  126.9953 1633.3 2
  132.0091 152056.6 261
  132.0454 7662 13
  139.9908 6432.5 11
  140.9988 4853.8 8
  151.9909 89089.6 153
  152.9987 2982.7 5
  154.0066 581547.9 999
  155.0101 1430.6 2
  166.0062 880.9 1
  167.9858 429754 738
  168.0221 198665.5 341
  197.0126 2170.6 3
//