MassBank Record: AU203003

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Acetochlor-ESA; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU203003
RECORD_TITLE: Acetochlor-ESA; 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 2030

CH$NAME: Acetochlor-ESA CH$NAME: Acetochlor esa CH$NAME: 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H21NO5S CH$EXACT_MASS: 315.1140438 CH$SMILES: CCOCN(C(=O)CS(O)(=O)=O)C1=C(C)C=CC=C1CC CH$IUPAC: InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19) CH$LINK: CAS 187022-11-3 CH$LINK: CHEBI 83452 CH$LINK: PUBCHEM CID:6426848 CH$LINK: INCHIKEY HXAIQOCRALNGKB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4932268 CH$LINK: COMPTOX DTXSID6037483
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 7.0 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$FOCUSED_ION: BASE_PEAK 150.1113 MS$FOCUSED_ION: PRECURSOR_M/Z 316.1213 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$SPLASH: splash10-000t-0900000000-28aaa0100c011f6f7dd2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 120.0803 C8H10N+ 1 120.0807 3.7 133.0880 C6H13O3+ 1 133.0859 -15.7 148.1106 C7H16O3+ 3 148.1094 8.18 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 120.0803 1724 440 133.0880 2912 743 148.1106 3916 999 //