MassBank Record: AU206002

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Metolachlor-ESA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU206002
RECORD_TITLE: Metolachlor-ESA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.02
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 2060

CH$NAME: Metolachlor-ESA CH$NAME: Metolachlor esa CH$NAME: 2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethanesulfonic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H23NO5S CH$EXACT_MASS: 329.1296938 CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CS(O)(=O)=O CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: CHEBI 83679 CH$LINK: PUBCHEM CID:6426849 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4932269 CH$LINK: COMPTOX DTXSID1037567
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 7.1 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$FOCUSED_ION: BASE_PEAK 330.1368 MS$FOCUSED_ION: PRECURSOR_M/Z 330.137 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$SPLASH: splash10-0002-0090000000-2429fa4e3db4c25701d1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 136.1132 C3H20O3S+ 3 136.1128 3.54 160.1132 C5H20O3S+ 4 160.1128 2.88 174.1265 C12H16N+ 3 174.1277 -6.87 175.1357 C12H17N+ 4 175.1356 0.64 176.1415 C9H20O3+ 3 176.1407 4.57 202.1223 C13H16NO+ 4 202.1226 -1.65 203.1253 C10H19O4+ 1 203.1278 -12.33 217.1457 C14H19NO+ 3 217.1461 -1.94 258.0784 C11H16NO4S+ 2 258.0795 -4.11 298.1108 C14H20NO4S+ 1 298.1108 0.03 300.1098 C14H20NO4[34]S+ 1 300.1071 9.15 301.109 C14H21O5S+ 1 301.1104 -4.76 330.1363 C15H24NO5S+ 1 330.137 -2.14 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 136.1132 356 5 160.1132 612 9 174.1265 540 8 175.1357 880 13 176.1415 1380 20 202.1223 2032 30 203.1253 560 8 217.1457 644 9 258.0784 1120 16 298.1108 65956 999 300.1098 2772 41 301.109 396 5 330.1363 1156 17 //