MassBank Record: AU204303

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Dimethachlor-ESA; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU204303
RECORD_TITLE: Dimethachlor-ESA; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.04
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2043

CH$NAME: Dimethachlor-ESA CH$NAME: 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H19NO5S CH$EXACT_MASS: 301.0983937 CH$SMILES: COCCN(C(=O)CS(O)(=O)=O)c1c(C)cccc1C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CHEBI 83484 CH$LINK: PUBCHEM CID:86290104 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 28290251 CH$LINK: COMPTOX DTXSID20891457
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 5.3 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 150.1113 MS$FOCUSED_ION: PRECURSOR_M/Z 302.1057 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-00di-0930000000-b361dc457ab209fa691c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0558 C5H9O3+ 3 117.0546 10.07 131.0712 C6H11O3+ 3 131.0703 6.93 132.0794 C6H12O3+ 3 132.0781 10.1 133.0839 C5[13]CH12O3+ 1 133.0815 18.03 146.0943 C7H14O3+ 3 146.0937 3.68 148.1101 C7H16O3+ 3 148.1094 4.93 149.1148 C7H17O3+ 1 149.1172 -16.11 159.1032 C11H13N+ 3 159.1043 -6.51 174.0902 C11H12NO+ 3 174.0913 -6.54 175.0941 C10[13]CH12NO+ 1 175.0952 -6.53 189.1141 C12H15NO+ 2 189.1148 -4 190.1209 C9H18O4+ 2 190.12 4.76 206.1174 C12H16NO2+ 3 206.1176 -0.82 252.0682 C12H14NO3S+ 1 252.0689 -2.72 270.0787 C12H16NO4S+ 1 270.0795 -2.67 271.0807 C11[13]CH16NO4S+ 1 271.0825 -6.64 272.0749 C12H16NO4[34]S+ 1 272.0779 -11.03 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 117.0558 376 24 131.0712 324 20 132.0794 8708 562 133.0839 1240 80 146.0943 2728 176 148.1101 3340 215 149.1148 336 21 159.1032 596 38 174.0902 15452 999 175.0941 2044 132 189.1141 1304 84 190.1209 392 25 206.1174 1024 66 252.0682 356 23 270.0787 10636 687 271.0807 1968 127 272.0749 616 39 //