MassBank Record: AU337404



 2,6-Dichlorobenzamide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU337404
RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 4.4 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$FOCUSED_ION: BASE_PEAK 189.9815 MS$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$SPLASH: splash10-00di-0900000000-35fbbb7a2b80ec309c4e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 108.9835 C6H2Cl+ 1 108.984 -4.26 126.9932 C6H4ClO+ 1 126.9945 -10.02 128.002 C6H5ClO+ 1 128.0023 -2.85 135.994 C7H3ClN+ 1 135.9949 -6.49 144.9599 C6H3Cl2+ 1 144.9606 -5.18 145.9632 C5[13]CH3Cl2+ 1 145.964 -5.48 146.9569 C6H3[37]Cl[35]Cl+ 1 146.9577 -5.44 154.0052 C7H5ClNO+ 1 154.0054 -1.61 154.9985 C6H4ClN2O+ 1 155.0007 -13.72 162.9698 C6H5Cl2O+ 1 162.9712 -8.55 163.9997 C7H3ClN3+ 1 164.001 -7.98 165.9965 C4H6Cl2N3+ 2 165.9933 19.4 171.9711 C7H4Cl2N+ 1 171.9715 -2.39 172.9541 C7H3Cl2O+ 1 172.9555 -8.28 173.9575 C6[13]CH3Cl2O+ 1 173.9589 -8.05 174.9516 C7H3[37]Cl[35]ClO+ 1 174.9527 -6.29 175.9548 C5H2Cl2N2O+ 1 175.9539 5.13 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 108.9835 736 39 126.9932 772 40 128.002 672 35 135.994 796 42 144.9599 5200 275 145.9632 540 28 146.9569 3396 180 154.0052 416 22 154.9985 432 22 162.9698 2900 153 163.9997 2220 117 165.9965 504 26 171.9711 576 30 172.9541 18836 999 173.9575 1912 101 174.9516 10300 546 175.9548 632 33 //