MassBank Record: AU337405



 2,6-Dichlorobenzamide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU337405
RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: , Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3374

CH$NAME: 2,6-Dichlorobenzamide CH$NAME: 2,6-dichlorobenzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5Cl2NO CH$EXACT_MASS: 188.9748191 CH$SMILES: NC(=O)C1=C(Cl)C=CC=C1Cl CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) CH$LINK: CAS 2008-58-4 CH$LINK: CHEBI 28435 CH$LINK: KEGG C10934 CH$LINK: PUBCHEM CID:16183 CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 15359 CH$LINK: COMPTOX DTXSID7022170
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 4.3 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 189.9813 MS$FOCUSED_ION: PRECURSOR_M/Z 189.9821 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-00di-0900000000-3307606218bd31f9e656 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 108.983 C6H2Cl+ 1 108.984 -8.72 110.981 C6H2[37]Cl+ 1 110.981 0 144.9597 C6H3Cl2+ 1 144.9606 -6.11 146.9579 C6H3[37]Cl[35]Cl+ 1 146.9577 1.36 162.9705 C6H5Cl2O+ 1 162.9712 -4.55 164.0018 C7H3ClN3+ 1 164.001 4.78 172.9657 C6H3Cl2N2+ 1 172.9668 -6.05 174.9623 C6H3[37]Cl[35]ClN2+ 1 174.9639 -9.14 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 108.983 708 154 110.981 792 172 144.9597 1584 344 146.9579 1240 269 162.9705 504 109 164.0018 568 123 172.9657 4592 999 174.9623 1980 431 //