ACCESSION: MSBNK-CASMI_2016-SM842901
RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8429

CH$NAME: 2,6-Dichlorobenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₅Cl₂NO
CH$EXACT_MASS: 188.97482
CH$SMILES: NC(=O)c1c(Cl)cccc1Cl
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.327 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.9819
MS$FOCUSED_ION: PRECURSOR_M/Z 189.9821
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0079-0900000000-14a993c58eb8c5140327
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0233 C6H3+ 1 75.0229 4.9
  84.9839 C4H2Cl+ 1 84.984 -0.09
  108.9842 C6H2Cl+ 1 108.984 1.92
  126.9944 C6H4ClO+ 1 126.9945 -0.67
  128.0024 C6H5ClO+ 1 128.0023 0.17
  139.0058 C6H4ClN2+ 1 139.0058 0.46
  144.9605 C6H3Cl2+ 1 144.9606 -0.92
  146.9762 C6H5Cl2+ 1 146.9763 -0.82
  155.0006 C6H4ClN2O+ 1 155.0007 -0.18
  162.971 C6H5Cl2O+ 1 162.9712 -1.22
  164.001 C7H3ClN3+ 1 164.001 -0.3
  171.9714 C7H4Cl2N+ 1 171.9715 -0.56
  172.9555 C7H3Cl2O+ 1 172.9555 -0.06
  189.982 C7H6Cl2NO+ 1 189.9821 -0.53
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  75.0233 53747 1
  84.9839 105429.9 2
  108.9842 64609.6 1
  126.9944 61732 1
  128.0024 65551.8 1
  139.0058 84191.1 1
  144.9605 117925.1 2
  146.9762 530368.8 11
  155.0006 55219.1 1
  162.971 103931.9 2
  164.001 88095.8 1
  171.9714 1475874 32
  172.9555 36456480 791
  189.982 45985340 999
//