MassBank Record: EA008513



 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA008513
RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-00di-0900000000-eef7794fd6006ab09c1d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 62.9631 CClO+ 1 62.9632 -1.25 63.0228 C5H3+ 1 63.0229 -1.21 74.0151 C6H2+ 1 74.0151 -0.7 75.0229 C6H3+ 1 75.0229 -0.75 84.9839 C4H2Cl+ 1 84.984 -0.76 86.9632 C3ClO+ 1 86.9632 -0.68 90.0337 C6H4N+ 1 90.0338 -0.84 98.9995 C5H4Cl+ 1 98.9996 -1.36 100.0181 C7H2N+ 1 100.0182 -0.95 108.9839 C6H2Cl+ 1 108.984 -0.5 109.9919 C6H3Cl+ 1 109.9918 0.73 110.9995 C6H4Cl+ 1 110.9996 -0.49 112.9788 C5H2ClO+ 1 112.9789 -0.96 118.0287 C7H4NO+ 1 118.0287 -0.59 120.9605 C4H3Cl2+ 1 120.9606 -0.92 126.9944 C6H4ClO+ 1 126.9945 -0.86 128.0022 C6H5ClO+ 1 128.0023 -1.05 135.9947 C7H3ClN+ 1 135.9949 -1.42 139.0056 C6H4ClN2+ 1 139.0058 -1.1 143.9524 C6H2Cl2+ 1 143.9528 -2.83 144.9605 C6H3Cl2+ 1 144.9606 -0.84 154.0051 C7H5ClNO+ 1 154.0054 -1.93 155.0005 C6H4ClN2O+ 1 155.0007 -1.21 162.9711 C6H5Cl2O+ 1 162.9712 -0.59 164.0009 C7H3ClN3+ 1 164.001 -0.86 171.9714 C7H4Cl2N+ 1 171.9715 -0.59 172.9555 C7H3Cl2O+ 1 172.9555 -0.15 172.9666 C6H3Cl2N2+ 1 172.9668 -0.92 173.9636 C7H4Cl2O+ 1 173.9634 1.26 189.9819 C7H6Cl2NO+ 1 189.9821 -0.82 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 62.9631 2258.9 1 63.0228 21788.9 15 74.0151 16480.6 11 75.0229 3925.4 2 84.9839 37744.7 26 86.9632 76760.2 53 90.0337 30897.8 21 98.9995 6958.7 4 100.0181 35028 24 108.9839 297445 209 109.9919 4703.5 3 110.9995 4152.4 2 112.9788 8690.9 6 118.0287 15373 10 120.9605 21333.9 14 126.9944 15927 11 128.0022 11417.3 8 135.9947 20287.7 14 139.0056 26593.4 18 143.9524 1679.4 1 144.9605 128415 90 154.0051 2701 1 155.0005 9698 6 162.9711 20863.6 14 164.0009 155614.3 109 171.9714 79249 55 172.9555 1185051 832 172.9666 1421395.7 999 173.9636 10431.9 7 189.9819 5546.5 3 //