MassBank Record: AU204301

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Dimethachlor-ESA; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU204301
RECORD_TITLE: Dimethachlor-ESA; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.06
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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 5.5 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$FOCUSED_ION: BASE_PEAK 302.1059 MS$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$SPLASH: splash10-0fk9-0097000000-6b0cd44e44715b459dab PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 270.0797 C12H16NO4S+ 1 270.0795 0.9 271.0818 C11[13]CH16NO4S+ 1 271.0825 -2.58 272.0775 C12H16NO4[34]S+ 1 272.0779 -1.47 273.0797 C11[13]CH16NO4[34]S+ 1 273.0803 -2.2 302.1055 C13H20NO5S+ 1 302.1057 -0.61 303.1085 C12[13]CH20NO5S+ 1 303.1087 -0.66 304.1023 C13H20NO5[34]S+ 1 304.1045 -7.23 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 270.0797 50488 999 271.0818 7684 152 272.0775 2724 53 273.0797 492 9 302.1055 40420 799 303.1085 6412 127 304.1023 1920 38 //