MassBank Record: AU204305

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Dimethachlor-ESA; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU204305
RECORD_TITLE: Dimethachlor-ESA; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$FOCUSED_ION: BASE_PEAK 302.1056 MS$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$SPLASH: splash10-001i-0900000000-4d4d6384680418c6a52e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.057 C8H7N+ 2 117.0573 -2.57 118.0618 C5H10O3+ 1 118.0624 -5.85 130.064 C9H8N+ 3 130.0651 -8.83 131.072 C9H9N+ 3 131.073 -7.27 132.08 C9H10N+ 3 132.0808 -5.53 133.0836 C8[13]CH10N+ 1 133.0847 -7.9 134.0963 C9H12N+ 3 134.0964 -0.88 144.0791 C7H12O3+ 3 144.0781 6.73 145.0889 C10H11N+ 2 145.0886 2.24 146.0955 C10H12N+ 3 146.0964 -6.32 147.0986 C5H13N3O2+ 1 147.1002 -11.27 148.1118 C10H14N+ 3 148.1121 -2.09 158.0958 C11H12N+ 3 158.0964 -4.2 159.1005 C8H15O3+ 1 159.1016 -6.97 174.0905 C11H12NO+ 3 174.0913 -4.72 175.0939 C10[13]CH12NO+ 1 175.0945 -3.43 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 117.057 2628 152 118.0618 516 30 130.064 2156 125 131.072 5200 302 132.08 17160 999 133.0836 1868 108 134.0963 324 18 144.0791 1260 73 145.0889 464 27 146.0955 10736 625 147.0986 1840 107 148.1118 992 57 158.0958 1056 61 159.1005 528 30 174.0905 6988 406 175.0939 1020 59 //