MassBank Record: MSBNK-BAFG-CSL23111017799
ACCESSION: MSBNK-BAFG-CSL23111017799
RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 2,6-Dichlorobenzamide
CH$COMPOUND_CLASS: Herbicide; Transformation_product
CH$FORMULA: C7H5Cl2NO
CH$EXACT_MASS: 188.9748
CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)N)Cl
CH$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: INCHIKEY
JHSPCUHPSIUQRB-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.197 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 189.9821
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-05fr-1900000000-f8d02579cab6e8aadb16
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
44.0131 1.3 74
63.0227 0.6 34
74.0142 3.2 183
75.0223 0.6 34
90.0338 0.4 22
100.0168 1.6 91
108.9834 13 746
109.9887 0.9 51
135.9944 0.7 40
144.9595 7.9 453
164.0002 0.9 51
171.9703 0.8 45
172.9571 17.4 999
173.9586 0.6 34
//