MassBank Record: EA026912



 Metazachlor; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA026912
RECORD_TITLE: Metazachlor; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 269

CH$NAME: Metazachlor CH$NAME: 2-chloranyl-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)ethanamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H16ClN3O CH$EXACT_MASS: 277.0976 CH$SMILES: N(c1c(cccc1C)C)(Cn1cccn1)C(CCl)=O 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: 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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 278.106 MS$FOCUSED_ION: PRECURSOR_M/Z 278.1055 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-001i-0900000000-7c5139fc63ac39d5b928 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 76.9789 C2H2ClO+ 1 76.9789 0.15 79.0543 C6H7+ 1 79.0542 0.55 103.0541 C8H7+ 1 103.0542 -0.84 105.0699 C8H9+ 1 105.0699 0.32 106.0778 C8H10+ 1 106.0777 1.21 107.0857 C8H11+ 1 107.0855 1.34 117.0572 C8H7N+ 1 117.0573 -0.69 119.0731 C8H9N+ 1 119.073 1.51 132.0807 C9H10N+ 1 132.0808 -0.42 133.0761 C8H9N2+ 1 133.076 0.79 134.0965 C9H12N+ 1 134.0964 0.85 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 76.9789 7264.1 6 79.0543 5823 5 103.0541 3941.6 3 105.0699 128612.6 123 106.0778 3589.8 3 107.0857 5727.4 5 117.0572 2293.5 2 119.0731 2988.3 2 132.0807 3989.9 3 133.0761 6489.3 6 134.0965 1043941.3 999 //