MassBank Record: EA008409



 Dichlobenil; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA008409
RECORD_TITLE: Dichlobenil; LC-ESI-ITFT; MS2; CE: 30%; 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 84

CH$NAME: Dichlobenil CH$NAME: 2,6-Dichlorobenzonitrile CH$NAME: 2,6-bis(chloranyl)benzenecarbonitrile CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H3Cl2N CH$EXACT_MASS: 170.9643 CH$SMILES: c1(c(cccc1Cl)Cl)C#N CH$IUPAC: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H CH$LINK: CAS 1194-65-6 CH$LINK: CHEBI 943 CH$LINK: KEGG C11040 CH$LINK: PUBCHEM CID:3031 CH$LINK: INCHIKEY YOYAIZYFCNQIRF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2923
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$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$FOCUSED_ION: BASE_PEAK 149.012 MS$FOCUSED_ION: PRECURSOR_M/Z 171.9715 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: splash10-00di-0900000000-ead85b54a10216ce57c8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 171.9714 C7H4Cl2N+ 1 171.9715 -0.53 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 171.9714 24341 999 //