MassBank Record: KW108204



 metolachloor; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW108204
RECORD_TITLE: metolachloor; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1082

CH$NAME: metolachloor CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H22ClNO2 CH$EXACT_MASS: 283.1339 CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 CH$LINK: CAS 51218-45-2 CH$LINK: CHEBI 83645 CH$LINK: KEGG C10953 CH$LINK: PUBCHEM CID:4169 CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4025 CH$LINK: COMPTOX DTXSID4022448
AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 65 eV FT-MS AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 23.265 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 284.1414 MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-0udi-0090000000-49a260458a7bed57805c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 212.0838 C11H15ClNO+ 2 212.0837 0.41 252.1147 C14H19ClNO+ 1 252.115 -0.88 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 212.0838 47449.3 1 252.1147 35214416 999 //

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