MassBank Record: UF405101

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2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UF405101
RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4051

CH$NAME: 2,6-Dichlorobenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H5Cl2NO
CH$EXACT_MASS: 188.9748
CH$SMILES: NC(=O)C1=C(Cl)C=CC=C1Cl
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.306 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1325
MS$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 2.2.1

PK$SPLASH: splash10-00di-0900000000-0e973061efd3b9fdaa0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.0054 C6H4ClN2+ 1 139.0058 -2.58
  146.9763 C6H5Cl2+ 1 146.9763 0.29
  171.9715 C7H4Cl2N+ 1 171.9715 0.07
  172.9554 C7H3Cl2O+ 1 172.9555 -0.63
  189.9819 C7H6Cl2NO+ 1 189.9821 -0.95
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  139.0054 2018.6 5
  146.9763 4077.3 10
  171.9715 22742.8 59
  172.9554 384803.4 999
  189.9819 81234.6 210
//