MassBank Record: AU204352

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Dimethachlor-ESA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
Mass Spectrum
Chemical Structure
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ACCESSION: AU204352
RECORD_TITLE: Dimethachlor-ESA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2016.02.27
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 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: CAS 50563-36-5 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 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$CHROMATOGRAPHY: RETENTION_TIME 5.032 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 300.0905 MS$FOCUSED_ION: PRECURSOR_M/Z 300.0911 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0udi-0109000000-ee02c9f24615039dbf33 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 120.9602 C2HO4S- 1 120.9601 0.46 300.0899 C13H18NO5S- 1 300.0911 -4.12 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 120.9602 336 193 300.0899 1736 999 //