MassBank Record: AU204402

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Dimethachlor-OXA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU204402
RECORD_TITLE: Dimethachlor-OXA; LC-ESI-QTOF; MS2; CE: 20 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.0 min AC$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 150.1114 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: splash10-00di-0490000000-1054ac5d7afa891b5aa7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0556 C5H9O3+ 2 117.0546 8.68 131.072 C9H9N+ 2 131.073 -7.38 132.0802 C9H10N+ 2 132.0808 -4.52 133.0873 C9H11N+ 2 133.0886 -9.61 146.0958 C10H12N+ 2 146.0964 -4.54 148.0751 C9H10NO+ 2 148.0757 -4.15 148.1108 C10H14N+ 2 148.1121 -8.69 149.1143 C9[13]CH14N+ 1 149.1153 -6.71 176.1052 C8H16O4+ 2 176.1043 5.1 178.1212 C8H18O4+ 2 178.12 6.78 206.1181 C12H16NO2+ 1 206.1176 2.67 220.0958 C12H14NO3+ 1 220.0968 -4.62 221.0989 C11[13]CH14NO3+ 1 221.1 -4.98 222.1016 C10[13]C2H14NO3+ 1 222.1023 -3.15 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 117.0556 328 11 131.072 832 29 132.0802 3396 118 133.0873 504 17 146.0958 1984 69 148.0751 508 17 148.1108 4392 153 149.1143 428 14 176.1052 1312 45 178.1212 1768 61 206.1181 684 23 220.0958 28584 999 221.0989 3308 115 222.1016 536 18 //