MassBank Record: AU205803

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Metolachlor-OXA; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU205803
RECORD_TITLE: Metolachlor-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 2058

CH$NAME: Metolachlor-OXA CH$NAME: Metolachlor OA CH$NAME: 2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H21NO4 CH$EXACT_MASS: 279.1470582 CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)C(O)=O CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: CHEBI 83652 CH$LINK: PUBCHEM CID:15842092 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21170688 CH$LINK: COMPTOX DTXSID6037568
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 7.2 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$FOCUSED_ION: BASE_PEAK 280.154 MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543 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$SPLASH: splash10-0002-0930000000-cebd9f2e531190efc98a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.0637 C5H10O3+ 2 118.0624 10.87 119.0726 C8H9N+ 2 119.073 -2.96 119.0843 C9H11+ 1 119.0855 -9.97 120.0799 C8H10N+ 2 120.0808 -7.1 130.0646 C9H8N+ 2 130.0651 -4.3 131.0719 C9H9N+ 2 131.073 -8.05 132.0792 C6H12O3+ 2 132.0781 8.47 133.0883 C9H11N+ 2 133.0886 -2.12 134.0591 C8H8NO+ 2 134.06 -7.19 134.0959 C9H12N+ 2 134.0964 -3.89 144.0794 C7H12O3+ 2 144.0781 9.17 145.0864 C7H13O3+ 2 145.0859 3.19 146.096 C10H12N+ 2 146.0964 -3.22 147.1011 C7H15O3+ 1 147.1016 -3.13 148.1115 C10H14N+ 2 148.1121 -3.88 149.0218 C8H5O3+ 1 149.0233 -10.29 149.115 C7H17O3+ 1 149.1172 -14.92 159.1036 C11H13N+ 2 159.1043 -4.33 160.0744 C10H10NO+ 2 160.0757 -8.31 160.1111 C11H14N+ 2 160.1121 -6.19 162.0902 C10H12NO+ 2 162.0913 -7.26 163.0942 C7H15O4+ 1 163.0965 -13.85 174.1272 C12H16N+ 2 174.1277 -2.96 176.1423 C12H18N+ 2 176.1434 -6.28 177.1462 C9H21O3+ 1 177.1485 -13.38 202.1223 C13H16NO+ 2 202.1226 -1.59 204.1396 C13H18NO+ 2 204.1383 6.39 220.1326 C13H18NO2+ 1 220.1332 -2.88 248.1276 C14H18NO3+ 1 248.1281 -2 249.131 C13[13]CH18NO3+ 1 249.132 -4.26 250.1357 C12[13]C2H18NO3+ 1 250.1338 7.6 279.0945 C13H15N2O5+ 1 279.0975 -10.86 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 118.0637 624 54 119.0726 560 49 119.0843 664 58 120.0799 376 33 130.0646 900 79 131.0719 3096 272 132.0792 1828 160 133.0883 896 78 134.0591 624 54 134.0959 2920 256 144.0794 2832 249 145.0864 1220 107 146.096 6600 580 147.1011 1164 102 148.1115 5764 506 149.0218 2296 201 149.115 664 58 159.1036 412 36 160.0744 888 78 160.1111 1708 150 162.0902 1976 173 163.0942 464 40 174.1272 996 87 176.1423 3948 347 177.1462 688 60 202.1223 1140 100 204.1396 508 44 220.1326 1188 104 248.1276 11360 999 249.131 1584 139 250.1357 344 30 279.0945 352 30 //