MassBank Record: SM841601



 Metazachlor; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM841601
RECORD_TITLE: Metazachlor; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8416

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$EXACT_MASS: 277.09819 CH$SMILES: Cc1cccc(C)c1N(Cn1cccn1)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: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.257 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 278.1052 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-001i-0940000000-9326198e06099730c78c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 76.9788 C2H2ClO+ 1 76.9789 -0.37 77.0388 C6H5+ 1 77.0386 2.6 105.0698 C8H9+ 1 105.0699 -0.46 123.0803 C8H11O+ 1 123.0804 -1.43 132.0809 C9H10N+ 1 132.0808 0.95 134.0964 C9H12N+ 1 134.0964 -0.22 210.068 C11H13ClNO+ 1 210.068 -0.03 242.0943 C12H17ClNO2+ 1 242.0942 0.09 278.1055 C14H17ClN3O+ 1 278.1055 0.28 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 76.9788 3306552.8 12 77.0388 320833.6 1 105.0698 2451557.5 9 123.0803 308115.8 1 132.0809 491470.1 1 134.0964 264336880 999 210.068 125277816 473 242.0943 824928.1 3 278.1055 4452227.5 16 //