ACCESSION: MSBNK-Eawag-EA008511
RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE: 60%; 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$LINK: CHEMSPIDER 15359
CH$LINK: COMPTOX DTXSID7022170

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-fde7c5f545437f0c8d5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.9839 C4H2Cl+ 1 84.984 -0.76
  108.9835 C6H2Cl+ 1 108.984 -4.35
  139.0056 C6H4ClN2+ 1 139.0058 -0.88
  144.9599 C6H3Cl2+ 1 144.9606 -4.7
  146.9762 C6H5Cl2+ 1 146.9763 -0.56
  154.0052 C7H5ClNO+ 1 154.0054 -1.41
  164.0008 C7H3ClN3+ 1 164.001 -1.23
  171.9714 C7H4Cl2N+ 1 171.9715 -0.64
  172.9555 C7H3Cl2O+ 1 172.9555 -0.5
  172.9659 C6H3Cl2N2+ 1 172.9668 -4.86
  189.9819 C7H6Cl2NO+ 1 189.9821 -0.98
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  84.9839 6070 1
  108.9835 8342.4 2
  139.0056 20209.6 5
  144.9599 14810.2 4
  146.9762 34478.2 9
  154.0052 10781.4 2
  164.0008 34997.7 9
  171.9714 203607.5 56
  172.9555 3626784.7 999
  172.9659 207995 57
  189.9819 514172.4 141
//