MassBank Record: SM848402



 Propanil; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM848402
RECORD_TITLE: Propanil; 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8484

CH$NAME: Propanil CH$NAME: N-(3,4-dichlorophenyl)propanamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H9Cl2NO CH$EXACT_MASS: 217.00612 CH$SMILES: CCC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13) CH$LINK: CAS 709-98-8 CH$LINK: CHEBI 34936 CH$LINK: KEGG C14229 CH$LINK: PUBCHEM CID:4933 CH$LINK: INCHIKEY LFULEKSKNZEWOE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4764
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 10.816 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 318.0129 MS$FOCUSED_ION: PRECURSOR_M/Z 218.0134 MS$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: splash10-03xr-0950000000-ac97f120301f9f7032ad PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0336 C3H5O+ 1 57.0335 2.77 126.0105 C6H5ClN+ 2 126.0105 0.06 127.0183 C6H6ClN+ 2 127.0183 -0.18 161.9871 C6H6Cl2N+ 2 161.9872 -0.44 200.003 C9H8Cl2N+ 1 200.0028 0.71 218.0134 C9H10Cl2NO+ 1 218.0134 -0.03 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 57.0336 794258.3 63 126.0105 15688.3 1 127.0183 5178661.5 414 161.9871 12489942 999 200.003 24243.9 1 218.0134 11348171 907 //