ACCESSION: MSBNK-Athens_Univ-AU233158
RECORD_TITLE: Propanil; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.28
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 NEGATIVE
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 9.381 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 215.9993
MS$FOCUSED_ION: PRECURSOR_M/Z 215.9988
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0bt9-0920000000-fe3fec504b70fd798a1e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.9956 C6H3ClN- 2 123.996 -2.76
  125.9925 C6H3[37]ClN- 1 125.9925 0.63
  159.9727 C6H4Cl2N- 2 159.9726 0.73
  160.9587 C6H3Cl2O- 1 160.9566 12.52
  160.976 C5[13]CH4Cl2N- 1 160.9754 3.48
  161.9695 C6H4Cl[37]ClN- 1 161.9691 2.59
  162.9533 C6H3Cl[37]ClO- 1 162.9531 0.89
  162.9712 C6H5Cl2O- 1 162.9723 -6.49
  163.9653 C5H4Cl2NO- 1 163.9675 -13.64
  215.9981 C9H8Cl2NO- 1 215.9988 -3.36
  217.0013 C8[13]CH8Cl2NO- 1 217.0016 -1.53
  217.996 C9H8Cl[37]ClNO- 1 217.9953 2.93
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  123.9956 2128 32
  125.9925 384 5
  159.9727 66316 999
  160.9587 788 11
  160.976 5328 80
  161.9695 35812 539
  162.9533 488 7
  162.9712 1980 29
  163.9653 676 10
  215.9981 18992 286
  217.0013 2836 42
  217.996 13404 201
//