MassBank Record: AU204403

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Dimethachlor-OXA; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU204403
RECORD_TITLE: Dimethachlor-OXA; LC-ESI-QTOF; MS2; CE: 30 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 30 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 150.1116 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: splash10-001j-0920000000-8e840212833f55098457 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.056 C8H7N+ 2 117.0573 -10.86 118.0638 C8H8N+ 2 118.0651 -10.88 120.08 C8H10N+ 2 120.0808 -6.32 130.0648 C9H8N+ 2 130.0651 -2.16 131.072 C9H9N+ 2 131.073 -7.17 132.0797 C9H10N+ 2 132.0808 -7.94 133.0875 C9H11N+ 2 133.0886 -8.4 134.091 C4H12N3O2+ 1 134.0924 -10.33 146.0948 C7H14O3+ 2 146.0937 7.54 148.0767 C9H10NO+ 1 148.0757 6.74 148.1112 C10H14N+ 2 148.1121 -5.9 149.1143 C9[13]CH14N+ 1 149.1153 -6.71 158.0954 C11H12N+ 2 158.0964 -6.6 176.1067 C11H14NO+ 2 176.107 -1.41 178.1252 C11H16NO+ 1 178.1226 14.52 221.0989 C11[13]CH14NO3+ 1 221.1 -4.98 222.1016 C10[13]C2H14NO3+ 1 222.1023 -3.15 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 117.056 964 166 118.0638 856 147 120.08 384 66 130.0648 900 155 131.072 2456 423 132.0797 5796 999 133.0875 2176 375 134.091 348 59 146.0948 1800 310 148.0767 784 135 148.1112 5544 955 149.1143 652 112 158.0954 344 59 176.1067 836 144 178.1252 368 63 220.0989 5380 927 221.1016 728 125 //