ACCESSION: MSBNK-EPA-ENTACT_AGILENT001824
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 206.1175551822
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a6u-9700000000-632790077282598bc7c8
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  41.038577 2.863402 28
  42.033826 1.043482 10
  43.017841 99.999996 999
  43.041651 2.57092 25
  43.054227 1.474837 14
  51.022927 3.093009 30
  59.049141 13.394769 133
  65.038577 1.549715 15
  77.038577 69.224073 691
  79.054227 43.863355 438
  79.075356 1.566273 15
  80.049476 1.805731 18
  80.062052 1.147111 11
  85.028406 5.977992 59
  91.054227 6.690381 66
  92.049476 1.015236 10
  93.057301 1.225531 12
  93.069877 8.881248 88
  94.065126 1.305195 13
  103.054227 24.396332 243
  104.062052 1.553096 15
  105.057301 1.175144 11
  105.069877 52.342814 522
  106.065126 19.74819 197
  107.072951 80.545267 804
  119.072951 1.77032 17
  120.080776 29.846422 298
  122.096426 17.171769 171
  130.065126 1.89151 18
  131.072951 1.08058 10
//