ACCESSION: MSBNK-Eawag-EQ320408
RECORD_TITLE: Metoxuron; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 6.1 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$SPLASH: splash10-00di-9000000000-2e5874f3d41509a329c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 0.66
52.0182 C3H2N+ 1 52.0182 0.47
53.0022 C3HO+ 1 53.0022 -0.4
56.0131 C2H2NO+ 1 56.0131 0.18
62.0151 C5H2+ 1 62.0151 0.14
63.0229 C5H3+ 1 63.0229 -0.26
65.0022 C4HO+ 1 65.0022 0.29
65.0385 C5H5+ 1 65.0386 -0.72
72.0444 C3H6NO+ 1 72.0444 -0.42
72.984 C3H2Cl+ 1 72.984 1.18
74.0151 C6H2+ 1 74.0151 -0.29
75.0229 C6H3+ 1 75.0229 -0.09
77.0384 C6H5+ 1 77.0386 -2.42
78.0338 C5H4N+ 1 78.0338 -0.07
79.0178 C5H3O+ 1 79.0178 -0.39
80.0131 C4H2NO+ 1 80.0131 -0.5
84.9838 C4H2Cl+ 1 84.984 -1.46
85.9917 C4H3Cl+ 1 85.9918 -0.92
91.0417 C6H5N+ 1 91.0417 0.87
95.0491 C6H7O+ 1 95.0491 -0.64
105.0447 C6H5N2+ 1 105.0447 -0.71
106.0287 C6H4NO+ 2 106.0287 -0.28
113.9867 C5H3ClO+ 1 113.9867 0.23
114.0105 C5H5ClN+ 2 114.0105 -0.29
125.9865 C6H3ClO+ 1 125.9867 -1.3
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
50.0151 2150926.5 27
51.023 7537933.5 96
52.0182 11983776 153
53.0022 346021.9 4
56.0131 18379132 236
62.0151 114699.2 1
63.0229 1296440.9 16
65.0022 155578.5 1
65.0385 571278.2 7
72.0444 77747224 999
72.984 140936.5 1
74.0151 156555.3 2
75.0229 825515.2 10
77.0384 109610.4 1
78.0338 4867320 62
79.0178 2037498.2 26
80.0131 10776929 138
84.9838 83409.2 1
85.9917 417698.8 5
91.0417 118422.4 1
95.0491 358377 4
105.0447 79925.3 1
106.0287 1806771.1 23
113.9867 176397.3 2
114.0105 377981.9 4
125.9865 360280.6 4
//
