ACCESSION: MSBNK-EPA-ENTACT_AGILENT001826
RECORD_TITLE: N-(2,4-Dimethylphenyl)-3-oxobutanamide; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: N-(2,4-Dimethylphenyl)-3-oxobutanamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₅NO₂
CH$EXACT_MASS: 205.1102787305
CH$SMILES: CC(=O)CC(=O)NC1=CC=C(C)C=C1C
CH$IUPAC: InChI=1S/C12H15NO2/c1-8-4-5-11(9(2)6-8)13-12(15)7-10(3)14/h4-6H,7H2,1-3H3,(H,13,15)
CH$LINK: CAS 97-36-9
CH$LINK: INCHIKEY HGVIAKXYAZRSEG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:222464

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 40

MS$FOCUSED_ION: PRECURSOR_M/Z 204.1030022788
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a5c-9000000000-3044ff9c8f167a0198d9
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  39.024024 4.283032 42
  41.003288 74.13384 740
  41.027098 1.666809 16
  57.034588 100.000001 999
  57.058398 2.35721 23
  57.079527 1.222183 12
  65.003288 1.34691 13
  83.013853 59.467753 594
  83.050238 1.243567 12
  120.081873 4.615786 46
//