ACCESSION: MSBNK-Eawag-EQ320409
RECORD_TITLE: Metoxuron; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 6.1 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$SPLASH: splash10-0uk9-9000000000-98a220248a468753c1e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 0.47
53.0022 C3HO+ 1 53.0022 -0.77
56.0131 C2H2NO+ 1 56.0131 -0.18
62.0151 C5H2+ 1 62.0151 -0.83
63.0229 C5H3+ 1 63.0229 0.06
65.0022 C4HO+ 1 65.0022 -0.17
65.0386 C5H5+ 1 65.0386 -0.25
72.0443 C3H6NO+ 1 72.0444 -0.56
72.9839 C3H2Cl+ 1 72.984 -0.33
74.015 C6H2+ 1 74.0151 -0.97
75.0229 C6H3+ 1 75.0229 -0.22
77.0386 C6H5+ 1 77.0386 0.69
78.0338 C5H4N+ 1 78.0338 -0.07
79.0178 C5H3O+ 1 79.0178 -0.27
80.013 C4H2NO+ 1 80.0131 -0.75
84.984 C4H2Cl+ 1 84.984 0.3
85.9917 C4H3Cl+ 1 85.9918 -1.04
106.0288 C6H4NO+ 2 106.0287 0.85
114.0106 C5H5ClN+ 1 114.0105 1.11
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
50.0151 3934952.5 141
51.023 9427620 338
52.0182 14906392 534
53.0022 491711.5 17
56.0131 13657342 489
62.0151 476412.7 17
63.0229 2995797.2 107
65.0022 377207.7 13
65.0386 472455.3 16
72.0443 27863384 999
72.9839 146558.2 5
74.015 641179.4 22
75.0229 829561.1 29
77.0386 81320.5 2
78.0338 2645042.8 94
79.0178 801494 28
80.013 3271427.5 117
84.984 102802.9 3
85.9917 314607.8 11
86.9996 385213.1875 13
106.0288 382130.4 13
114.0106 196819.4 7
//
