ACCESSION: MSBNK-EPA-ENTACT_AGILENT000024
RECORD_TITLE: N-(2-Methylphenyl)-3-oxobutanamide; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: N-(2-Methylphenyl)-3-oxobutanamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₃NO₂
CH$EXACT_MASS: 191.0946286667
CH$SMILES: CC(=O)CC(=O)NC1C=CC=CC=1C
CH$IUPAC: InChI=1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)
CH$LINK: CAS 93-68-5
CH$LINK: INCHIKEY TVZIWRMELPWPPR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:7154

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 190.087352215
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a59-9400000000-544a45df381a690a6e66
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  39.024024 1.185118 11
  41.003288 15.084763 150
  57.034588 47.913338 478
  58.042413 1.647375 16
  83.013853 100.000001 999
  83.050238 2.411471 24
  84.021678 3.813965 38
  106.066223 72.049286 719
  107.074048 6.284301 62
//