ACCESSION: MSBNK-Eawag-EQ00305154
RECORD_TITLE: N-(3,4-Dichlorophenyl)propanamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3051

CH$NAME: N-(3,4-Dichlorophenyl)propanamide
CH$NAME: Propanil
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₉Cl₂NO
CH$EXACT_MASS: 217.0061193
CH$SMILES: CCC(=O)NC1=CC=C(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$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.070 min

MS$FOCUSED_ION: BASE_PEAK 215.9987
MS$FOCUSED_ION: PRECURSOR_M/Z 215.9988
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 233516471.4
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 3.15.1.1

PK$SPLASH: splash10-0a4i-0900000000-2811c7b6f5dfb4bda602
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.9959 C6H3ClN- 2 123.996 -0.09
  159.9726 C6H4Cl2N- 2 159.9726 -0.18
  215.9988 C9H8Cl2NO- 1 215.9988 -0.12
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  123.9959 2639889.5 66
  159.9726 39840040 999
  215.9988 2849668.5 71
//