ACCESSION: MSBNK-Eawag-EQ00305109
RECORD_TITLE: N-(3,4-Dichlorophenyl)propanamide; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (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 9.088 min
MS$FOCUSED_ION: BASE_PEAK 218.0133
MS$FOCUSED_ION: PRECURSOR_M/Z 218.0134
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 275493768.62
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: splash10-014i-9100000000-97c9c25ec1ab09887b4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.11
  65.0385 C5H5+ 1 65.0386 -0.72
  72.9838 C3H2Cl+ 1 72.984 -1.48
  91.0416 C6H5N+ 1 91.0417 -0.51
  92.0494 C6H6N+ 1 92.0495 -0.96
  98.9994 C5H4Cl+ 1 98.9996 -2.49
  100.0074 C5H5Cl+ 1 100.0074 -0.66
  110.06 C6H8NO+ 1 110.06 0
  127.0183 C6H6ClN+ 2 127.0183 -0.43
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  63.0229 1066659.5 114
  65.0385 9283598 999
  72.9838 503494 54
  91.0416 585291.8 62
  92.0494 1913662.1 205
  98.9994 559593.6 60
  100.0074 1475943.5 158
  110.06 157605.5 16
  127.0183 1345768.9 144
//
