MassBank Record: EA026906



 Metazachlor; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA026906
RECORD_TITLE: Metazachlor; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 7500 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-0900000000-6a63f65601661ee685da PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 76.979 C2H2ClO+ 1 76.9789 2.22 79.0543 C6H7+ 1 79.0542 1.05 91.0543 C7H7+ 1 91.0542 0.92 103.0542 C8H7+ 1 103.0542 -0.16 105.07 C8H9+ 1 105.0699 0.98 106.0774 C8H10+ 1 106.0777 -3.03 107.0857 C8H11+ 1 107.0855 1.15 117.0568 C8H7N+ 1 117.0573 -4.53 119.0732 C8H9N+ 1 119.073 2.01 132.0811 C9H10N+ 1 132.0808 2.68 133.0758 C8H9N2+ 1 133.076 -1.46 134.0966 C9H12N+ 1 134.0964 1.45 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 76.979 11750.5 7 79.0543 8463.4 5 91.0543 2981.4 1 103.0542 4227.2 2 105.07 204669 130 106.0774 4204.3 2 107.0857 12072.3 7 117.0568 4710.5 2 119.0732 7056.5 4 132.0811 11813.2 7 133.0758 10914.7 6 134.0966 1570705.7 999 //