ACCESSION: MSBNK-EPA-ENTACT_AGILENT001181
RECORD_TITLE: N-(4-Ethoxyphenyl)-3-oxobutanamide; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: N-(4-Ethoxyphenyl)-3-oxobutanamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₅NO₃
CH$EXACT_MASS: 221.1051933528
CH$SMILES: CC(=O)CC(=O)NC1C=CC(=CC=1)OCC
CH$IUPAC: InChI=1S/C12H15NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,15)
CH$LINK: CAS 122-82-7
CH$LINK: INCHIKEY WWROGCAUSKGAMX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:61053

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$FOCUSED_ION: PRECURSOR_M/Z 222.1124698045
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-052f-9500000000-2c0949c0f11e30a66d60
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  39.022927 2.170003 21
  41.038577 2.780046 27
  43.017841 99.999998 999
  43.041651 2.082299 20
  43.054227 1.073499 10
  53.038577 2.935309 29
  59.049141 17.495973 174
  65.038577 51.515326 514
  67.041651 1.966372 19
  67.054227 1.63338 16
  68.01309 2.260373 22
  77.038577 3.756267 37
  80.049476 7.416119 74
  81.033491 26.856322 268
  81.057301 3.065698 30
  82.065126 8.054368 80
  85.028406 8.093609 80
  91.054227 2.350006 23
  92.049476 21.028401 210
  93.033491 44.591874 445
  93.057301 11.705263 116
  107.049141 6.436223 64
  108.04439 99.220494 991
  108.080776 1.730639 17
  109.052215 16.306418 162
  110.06004 70.639515 705
  110.096426 1.040049 10
  134.06004 1.553821 15
  136.07569 2.012516 20
  137.083515 1.004677 10
  138.09134 13.52751 135
//