ACCESSION: MSBNK-UFZ-WANA042611C9CFPH
RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 2,6-Dichlorobenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₅Cl₂NO
CH$EXACT_MASS: 188.97481914
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.017 min

MS$FOCUSED_ION: BASE_PEAK 189.9828
MS$FOCUSED_ION: PRECURSOR_M/Z 189.9821
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4227276
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 3.11.2

PK$SPLASH: splash10-0079-0900000000-6bfed6f4992ddcdbc48a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  146.9764 C6H5Cl2+ 1 146.9763 0.67
  171.9717 C7H4Cl2N+ 1 171.9715 0.76
  172.9556 C7H3Cl2O+ 1 172.9555 0.35
  189.9821 C7H6Cl2NO+ 1 189.9821 0.24
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  146.9764 9350.6 11
  171.9717 19348 24
  172.9556 501445.8 626
  189.9821 799245.4 999
//