MassBank Record: AU206202

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Metazachlor-OXA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU206202
RECORD_TITLE: Metazachlor-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 2062

CH$NAME: Metazachlor-OXA CH$NAME: 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H15N3O3 CH$EXACT_MASS: 273.1113413 CH$SMILES: Cc1cccc(C)c1N(Cn1cccn1)C(=O)C(O)=O CH$IUPAC: InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20) CH$LINK: CAS 1231244-60-2 CH$LINK: CHEBI 83483 CH$LINK: PUBCHEM CID:86290103 CH$LINK: INCHIKEY PHMHHVKFXZNTKU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 24721983 CH$LINK: COMPTOX DTXSID00891455
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.7 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 274.1186 MS$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: splash10-053r-0950000000-483bd73abdace76e5d44 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.0631 C5H10O3+ 3 118.0624 5.57 119.0715 C5H11O3+ 2 119.0703 10.01 134.0956 C9H12N+ 2 134.0964 -6.1 135.0988 C8[13]CH12N+ 1 135.1003 -11.04 162.0895 C10H12NO+ 2 162.0913 -11.49 178.0862 C10H12NO2+ 1 178.0863 -0.58 206.0805 C11H12NO3+ 2 206.0812 -3.37 207.0838 C10[13]CH12NO3+ 1 207.0844 -2.9 224.0921 C14H12N2O+ 1 224.0944 -10.13 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 118.0631 332 11 119.0715 844 29 134.0956 28248 999 135.0988 2296 81 162.0895 2236 79 178.0862 644 22 206.0805 16372 579 207.0838 1956 69 224.0921 1232 43 //