MassBank Record: EA008512



 2,6-Dichlorobenzamide; 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: EA008512
RECORD_TITLE: 2,6-Dichlorobenzamide; 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 85

CH$NAME: 2,6-Dichlorobenzamide CH$NAME: 2,6-bis(chloranyl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5Cl2NO CH$EXACT_MASS: 188.9748 CH$SMILES: ClC1=C(C(N)=O)C(Cl)=CC=C1 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$LINK: CHEMSPIDER 15359
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.9823 MS$FOCUSED_ION: PRECURSOR_M/Z 189.9821 MS$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$SPLASH: splash10-00di-0900000000-2a411eef081494bc187b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.0229 C5H3+ 1 63.0229 -1.06 74.0148 C6H2+ 1 74.0151 -4.07 84.9602 CH3Cl2+ 1 84.9606 -4.61 84.9839 C4H2Cl+ 1 84.984 -0.52 86.9631 C3ClO+ 1 86.9632 -1.02 90.0338 C6H4N+ 1 90.0338 -0.73 100.018 C7H2N+ 1 100.0182 -1.85 108.9838 C6H2Cl+ 1 108.984 -1.23 112.9787 C5H2ClO+ 1 112.9789 -1.67 118.0284 C7H4NO+ 1 118.0287 -2.88 120.9606 C4H3Cl2+ 1 120.9606 0.07 126.9945 C6H4ClO+ 1 126.9945 -0.46 128.0024 C6H5ClO+ 1 128.0023 0.59 135.9949 C7H3ClN+ 1 135.9949 0.34 139.0056 C6H4ClN2+ 1 139.0058 -0.81 144.9604 C6H3Cl2+ 1 144.9606 -1.74 146.9761 C6H5Cl2+ 1 146.9763 -1.31 154.0051 C7H5ClNO+ 1 154.0054 -1.87 155.0007 C6H4ClN2O+ 1 155.0007 0.21 162.9708 C6H5Cl2O+ 1 162.9712 -2.19 164.0009 C7H3ClN3+ 1 164.001 -0.68 171.9715 C7H4Cl2N+ 1 171.9715 -0.24 172.9555 C7H3Cl2O+ 1 172.9555 0.02 172.9666 C6H3Cl2N2+ 1 172.9668 -1.21 173.9635 C7H4Cl2O+ 1 173.9634 0.85 189.9819 C7H6Cl2NO+ 1 189.9821 -0.92 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 63.0229 6810.8 2 74.0148 3745.1 1 84.9602 3033.4 1 84.9839 21954.3 8 86.9631 10711.9 4 90.0338 15854.4 6 100.018 5344.9 2 108.9838 45277.1 17 112.9787 5943.5 2 118.0284 4631.4 1 120.9606 13475 5 126.9945 7406.8 2 128.0024 7857.6 3 135.9949 4851.8 1 139.0056 30489.8 11 144.9604 43925.9 16 146.9761 13198.1 5 154.0051 6786.4 2 155.0007 3999.7 1 162.9708 11762.9 4 164.0009 113700.9 43 171.9715 157452.4 60 172.9555 2593502.9 999 172.9666 883810 340 173.9635 8095.8 3 189.9819 56487.4 21 //