ACCESSION: MSBNK-EPA-ENTACT_AGILENT001342
RECORD_TITLE: Acetoacetanilide; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-0006-9400000000-b0a01d7c28767ff96124
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  43.017841 28.041073 280
  59.049141 4.020049 40
  77.038577 1.623952 16
  85.028406 6.320804 63
  92.049476 1.135774 11
  94.065126 100 999
  118.065126 2.506124 25
  120.04439 46.980927 469
  160.07569 4.772802 47
  178.086255 16.036599 160
//