MassBank Record: EA008506



 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA008506
RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$SPLASH: splash10-00di-0900000000-02f88c6be7325167d36a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 84.9837 C4H2Cl+ 1 84.984 -2.76 86.963 C3ClO+ 1 86.9632 -3.09 90.0336 C6H4N+ 1 90.0338 -2.17 108.9838 C6H2Cl+ 1 108.984 -1.87 110.9993 C6H4Cl+ 1 110.9996 -2.83 118.029 C7H4NO+ 1 118.0287 2.63 120.9606 C4H3Cl2+ 1 120.9606 -0.51 126.9945 C6H4ClO+ 1 126.9945 -0.54 128.002 C6H5ClO+ 1 128.0023 -2.92 139.0055 C6H4ClN2+ 1 139.0058 -1.67 144.9604 C6H3Cl2+ 1 144.9606 -1.46 146.9759 C6H5Cl2+ 1 146.9763 -2.87 154.0047 C7H5ClNO+ 1 154.0054 -4.53 162.9713 C6H5Cl2O+ 1 162.9712 0.63 164.0007 C7H3ClN3+ 1 164.001 -1.59 171.9714 C7H4Cl2N+ 1 171.9715 -0.76 172.9559 C7H3Cl2O+ 1 172.9555 1.87 189.9822 C7H6Cl2NO+ 1 189.9821 0.71 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 84.9837 37857.1 9 86.963 19686.5 5 90.0336 30985.8 8 108.9838 69095.3 17 110.9993 9105.8 2 118.029 15569.2 4 120.9606 23979.7 6 126.9945 15556.5 4 128.002 9765 2 139.0055 42912.9 11 144.9604 63787.9 16 146.9759 10602.5 2 154.0047 8569.3 2 162.9713 14152.5 3 164.0007 156436.3 40 171.9714 242854.2 62 172.9559 3854104.3 999 189.9822 114956.7 29 //