ACCESSION: MSBNK-Athens_Univ-AU233103
RECORD_TITLE: Propanil; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.412 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$FOCUSED_ION: BASE_PEAK 218.0129
MS$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$SPLASH: splash10-004i-0900000000-e11f777901f59781f0dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0099 C9H2O+ 2 126.01 -1.25
  127.0175 C6H6ClN+ 2 127.0183 -6.87
  128.0204 C5[13]CH6ClN+ 1 128.0222 -14.26
  129.0142 C6H6[37]ClN+ 1 129.0159 -13.52
  130.0183 C3H10Cl2N+ 2 130.0185 -1.67
  161.9859 C6H6Cl2N+ 2 161.9872 -8.12
  162.989 C5[13]CH6Cl2N+ 1 162.9911 -13.03
  163.9827 C6H6Cl[37]ClN+ 1 163.9848 -12.42
  164.9867 C6H7Cl2O+ 1 164.9868 -0.74
  218.0131 C9H10Cl2NO+ 1 218.0134 -1.37
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  126.0099 820 5
  127.0175 139348 999
  128.0204 9264 66
  129.0142 39556 283
  130.0183 1224 8
  161.9859 37460 268
  162.989 3056 21
  163.9827 24128 172
  164.9867 992 7
  218.0131 1304 9
//