MassBank Record: UF403603



 Metazachlor; 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: UF403603
RECORD_TITLE: Metazachlor; 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
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4036

CH$NAME: Metazachlor CH$NAME: 2-Chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H16ClN3O CH$EXACT_MASS: 277.0982 CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 CH$LINK: CAS 67129-08-2 CH$LINK: CHEBI 6798 CH$LINK: KEGG C10948 CH$LINK: PUBCHEM CID:49384 CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 44885
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 23.009 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 298.2735 MS$FOCUSED_ION: PRECURSOR_M/Z 278.1055 MS$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: splash10-03z0000000-3ccd2d62f2fe1b7a7e94 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 134.0964 C9H12N+ 1 134.0964 -0.18 210.068 C11H13ClNO+ 1 210.068 -0.18 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 134.0964 40659.5 99 210.068 409114.6 999 //