ACCESSION: MSBNK-Eawag-EQ00305108
RECORD_TITLE: N-(3,4-Dichlorophenyl)propanamide; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-016u-9700000000-b871c4f159ce4ba84f74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -1.63
  64.0308 C5H4+ 1 64.0308 1.35
  65.0385 C5H5+ 1 65.0386 -0.95
  72.9839 C3H2Cl+ 1 72.984 -0.96
  91.0416 C6H5N+ 1 91.0417 -1.01
  92.0494 C6H6N+ 1 92.0495 -0.96
  98.9996 C5H4Cl+ 1 98.9996 0.36
  100.0073 C5H5Cl+ 1 100.0074 -1.27
  110.06 C6H8NO+ 1 110.06 -0.06
  127.0182 C6H6ClN+ 2 127.0183 -0.68
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  63.0228 558694.9 61
  64.0308 496966.8 54
  65.0385 9040704 999
  72.9839 224151 24
  91.0416 1138903.1 125
  92.0494 5149978 569
  98.9996 485569.2 53
  100.0073 3971926.2 438
  110.06 569712.6 62
  127.0182 8809048 973
//