MassBank Record: AU204304

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Dimethachlor-ESA; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU204304
RECORD_TITLE: Dimethachlor-ESA; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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$FOCUSED_ION: BASE_PEAK 302.1052 MS$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$SPLASH: splash10-008a-0900000000-fdea9c5b0c8243e4e6dd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.057 C8H7N+ 2 117.0573 -2.24 130.0652 C9H8N+ 2 130.0651 0.89 131.0721 C9H9N+ 3 131.073 -6.29 132.0799 C9H10N+ 3 132.0808 -6.48 133.0842 C8[13]CH10N+ 1 133.0847 -3.9 144.0792 C7H12O3+ 3 144.0781 7.7 145.0875 C10H11N+ 3 145.0886 -7.45 146.0956 C10H12N+ 3 146.0964 -5.5 147.1028 C7H15O3+ 3 147.1016 8.45 148.1103 C7H16O3+ 3 148.1094 6.18 149.1139 C5H15N3O2+ 1 149.1159 -13.29 158.0982 C5H18O3S+ 3 158.0971 6.64 159.1028 C8H15O3+ 3 159.1016 7.95 174.0903 C11H12NO+ 3 174.0913 -5.82 175.0943 C10[13]CH12NO+ 1 175.0952 -5.49 206.1178 C12H16NO2+ 3 206.1176 1.3 270.078 C12H16NO4S+ 1 270.0795 -5.23 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 117.057 1220 68 130.0652 752 42 131.0721 1980 111 132.0799 17756 999 133.0842 2460 138 144.0792 864 48 145.0875 412 23 146.0956 8628 485 147.1028 3960 222 148.1103 2284 128 149.1139 372 20 158.0982 504 28 159.1028 936 52 174.0903 16924 952 175.0943 1684 94 206.1178 416 23 270.078 704 39 //