MassBank Record: UA003101



 Metazachlor; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA003101
RECORD_TITLE: Metazachlor; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 31

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: Cc1c(c(ccc1)C)N(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$LINK: KEGG C10948 CH$LINK: PUBCHEM CID:49384 CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 44885
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: 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 30000 AC$CHROMATOGRAPHY: COLUMN_NAME N/A AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME N/A min AC$CHROMATOGRAPHY: SOLVENT A methanol AC$CHROMATOGRAPHY: SOLVENT B N/A
MS$FOCUSED_ION: BASE_PEAK 278.1055 MS$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 1.5.2.3
PK$SPLASH: splash10-03di-0190000000-1f72765a9e8264637be1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 134.0965 C9H12N+ 1 134.0964 0.26 210.0681 C11H13ClNO+ 1 210.068 0.2 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 134.0965 2606302.4 133 210.0681 19480890.2 999 //