ACCESSION: MSBNK-EPA-ENTACT_AGILENT001341
RECORD_TITLE: Acetoacetanilide; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0006-9100000000-08bb0b24bbd5412da17a
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  43.017841 63.019933 629
  43.041651 1.661132 16
  43.054227 1.025259 10
  59.049141 5.160058 51
  65.038577 1.074609 10
  77.038577 12.793443 127
  85.028406 11.43615 114
  91.054227 1.464037 14
  92.049476 10.180679 101
  94.065126 100.000001 999
  118.065126 4.41408 44
  120.04439 28.726799 286
//