MassBank Record: AU204405

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Dimethachlor-OXA; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU204405
RECORD_TITLE: Dimethachlor-OXA; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.05
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 2044

CH$NAME: Dimethachlor-OXA CH$NAME: 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H17NO4 CH$EXACT_MASS: 251.1157580 CH$SMILES: COCCN(C(=O)C(O)=O)c1c(C)cccc1C CH$IUPAC: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17) CH$LINK: CAS 1086384-49-7 CH$LINK: CHEBI 83485 CH$LINK: PUBCHEM CID:86290105 CH$LINK: INCHIKEY MHGMSAFPNAKIRZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 28290253 CH$LINK: COMPTOX DTXSID80891458
AC$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 150.1113 MS$FOCUSED_ION: PRECURSOR_M/Z 252.123 MS$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-aa3dc985f463278377e3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0571 C8H7N+ 1 117.0573 -2.07 118.0639 C8H8N+ 2 118.0651 -10.5 120.079 C5H12O3+ 2 120.0781 7.92 130.0643 C9H8N+ 2 130.0651 -6.72 131.0712 C6H11O3+ 2 131.0703 6.83 132.0796 C9H10N+ 2 132.0808 -9.06 133.0865 C6H13O3+ 2 133.0859 4.12 148.1097 C7H16O3+ 2 148.1094 2.38 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 117.0571 1708 571 118.0639 1712 573 120.079 436 145 130.0643 2984 999 131.0712 1744 583 132.0796 2872 961 133.0865 648 216 148.1097 648 216 //