MassBank Record: AU206201

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Metazachlor-OXA; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU206201
RECORD_TITLE: Metazachlor-OXA; LC-ESI-QTOF; MS2; CE: 10 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 10 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$CHROMATOGRAPHY: RETENTION_TIME 4.8 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 274.1186 MS$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: splash10-0bu0-0970000000-25332fd3432b1734faac PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 134.0955 C9H12N+ 2 134.0964 -6.99 135.098 C8[13]CH12N+ 1 135.1003 -17.02 162.0901 C10H12NO+ 2 162.0913 -7.93 163.094 C9[13]CH12NO+ 1 163.0952 -7.64 206.0803 C11H12NO3+ 2 206.0812 -4.04 207.0838 C10[13]CH12NO3+ 1 207.0844 -2.9 208.0857 C9[13]C2H12NO3+ 1 208.0866 -4.33 224.0906 C14H12N2O+ 1 224.0944 -16.9 230.1271 C13H16N3O+ 1 230.1288 -7.31 274.1187 C14H16N3O3+ 1 274.1186 0.24 275.1215 C13[13]CH16N3O3+ 1 275.1216 -0.36 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 134.0955 16352 878 135.098 1628 87 162.0901 15932 855 163.094 1544 82 206.0803 18596 999 207.0838 2412 129 208.0857 464 24 224.0906 1164 62 230.1271 396 21 274.1187 4340 233 275.1215 684 37 //