ACCESSION: MSBNK-EPA-ENTACT_AGILENT001344
RECORD_TITLE: Acetoacetanilide; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Acetoacetanilide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₁NO₂
CH$EXACT_MASS: 177.0789786029
CH$SMILES: CC(=O)CC(=O)NC1C=CC=CC=1
CH$IUPAC: InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)
CH$LINK: CAS 102-01-2
CH$LINK: INCHIKEY DYRDKSSFIWVSNM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:7592

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$FOCUSED_ION: PRECURSOR_M/Z 178.0862550546
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-002f-9000000000-d874c8a86da680d23bd2
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  39.022927 2.179611 21
  41.038577 1.646966 16
  43.017841 81.504727 814
  43.041651 2.046728 20
  43.054227 1.259752 12
  51.022927 15.642533 156
  59.049141 2.998048 29
  65.038577 15.915734 158
  77.038577 99.999999 999
  77.083515 1.359899 13
  85.028406 3.526608 35
  91.054227 3.251115 32
  92.049476 11.104871 110
  93.057301 1.213787 12
  94.065126 24.779449 247
//