MassBank Record: SM848453



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


ACCESSION: SM848453
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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 10.789 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 215.9988 MS$FOCUSED_ION: PRECURSOR_M/Z 215.9988 MS$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: splash10-066r-0690000000-7942440ec1a40c6c5825 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 123.9954 C9O- 2 123.9955 -0.85 159.9726 C6H4Cl2N- 2 159.9726 -0.41 160.9565 C6H3Cl2O- 1 160.9566 -0.97 185.952 C7H2Cl2NO- 1 185.9519 0.49 215.9987 C9H8Cl2NO- 1 215.9988 -0.44 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 123.9954 167343.5 13 159.9726 8080483.5 661 160.9565 46852.8 3 185.952 13644.7 1 215.9987 12207584 999 //