ACCESSION: MSBNK-Athens_Univ-AU233102
RECORD_TITLE: Propanil; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2331

CH$NAME: Propanil
CH$NAME: N-(3,4-dichlorophenyl)propanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₉Cl₂NO
CH$EXACT_MASS: 217.0061193
CH$SMILES: CCC(=O)NC1=CC(Cl)=C(Cl)C=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$LINK: CHEMSPIDER 4764
CH$LINK: COMPTOX DTXSID8022111

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.413 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 218.013
MS$FOCUSED_ION: PRECURSOR_M/Z 218.0134
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03di-0910000000-48481375a2cc96f9e46c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.018 C6H6ClN+ 2 127.0183 -2.62
  128.0208 C5[13]CH6ClN+ 1 128.0222 -10.99
  129.0144 C6H6[37]ClN+ 1 129.0159 -12.19
  130.0177 C6H7ClO+ 2 130.018 -2.24
  161.9865 C6H6Cl2N+ 2 161.9872 -4.25
  162.9895 C5[13]CH6Cl2N+ 1 162.9911 -9.7
  163.9836 C6H6Cl[37]ClN+ 1 163.9848 -7.15
  164.9866 C6H7Cl2O+ 1 164.9868 -1.52
  218.0131 C9H10Cl2NO+ 1 218.0134 -1.51
  219.0164 C8[13]CH10Cl2NO+ 1 219.0173 -3.95
  220.0101 C9H10Cl[37]ClNO+ 1 220.011 -4.27
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  127.018 70816 336
  128.0208 4500 21
  129.0144 18536 88
  130.0177 1184 5
  161.9865 210056 999
  162.9895 12212 58
  163.9836 120620 573
  164.9866 3864 18
  218.0131 42756 203
  219.0164 4788 22
  220.0101 28512 135
//