MassBank Record: UF404003



 Metolachlor; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF404003
RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4040

CH$NAME: Metolachlor CH$NAME: 2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H22ClNO2 CH$EXACT_MASS: 283.1339 CH$SMILES: CCC1=CC=CC(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 63150-68-5 CH$LINK: CHEBI 83645 CH$LINK: KEGG C10953 CH$LINK: PUBCHEM CID:4169 CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4025
AC$INSTRUMENT: LTQ Orbitrap XL 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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 25.526 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 284.1409 MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0udi-0090000000-3b6be2c3b82c98e088d8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 212.0837 C11H15ClNO+ 2 212.0837 0.29 252.1148 C14H19ClNO+ 1 252.115 -0.59 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 212.0837 34490.4 4 252.1148 8338027.5 999 //