ACCESSION: MSBNK-Eawag-EQ320459
RECORD_TITLE: Metoxuron; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0fri-9100000000-d12186a6fc7776412b51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.65
  61.0083 C5H- 1 61.0084 -0.88
  63.0241 C5H3- 1 63.024 0.74
  65.0032 C4HO- 1 65.0033 -1.05
  65.9985 C3NO- 1 65.9985 -1.02
  76.0192 C5H2N- 1 76.0193 -0.82
  77.0033 C5HO- 1 77.0033 -0.11
  89.0032 C6HO- 1 89.0033 -0.43
  116.014 C7H2NO- 1 116.0142 -1.27
  151.9909 C10O2- 2 151.9904 3.7
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  50.0036 2241.9 291
  61.0083 1594.5 207
  63.0241 418.9 54
  65.0032 1976.6 257
  65.9985 2000.7 260
  76.0192 607.8 79
  77.0033 3059.1 398
  89.0032 7674.5 999
  116.014 483 62
  151.9909 2399.5 312
//