MassBank Record: AU204404

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Dimethachlor-OXA; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU204404
RECORD_TITLE: Dimethachlor-OXA; LC-ESI-QTOF; MS2; CE: 40 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 40 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 150.1115 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-0900000000-261d8e37341f71742e9a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0569 C8H7N+ 2 117.0573 -3.3 118.0642 C8H8N+ 2 118.0651 -7.82 119.0833 C9H11+ 1 119.0855 -18.89 120.0793 C5H12O3+ 2 120.0781 10.23 130.0648 C9H8N+ 2 130.0651 -2.26 131.0721 C9H9N+ 2 131.073 -6.64 132.0801 C9H10N+ 2 132.0808 -5.2 133.0877 C9H11N+ 2 133.0886 -6.99 146.0958 C10H12N+ 2 146.0964 -4.11 148.111 C10H14N+ 2 148.1121 -7.56 220.0976 C12H14NO3+ 1 220.0968 3.36 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 117.0569 1300 357 118.0642 1808 496 119.0833 348 95 120.0793 344 94 130.0648 2088 573 131.0721 2620 719 132.0801 3636 999 133.0877 812 223 146.0958 504 138 148.111 1672 459 220.0976 436 119 //