ACCESSION: MSBNK-EPA-ENTACT_AGILENT001340
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 176.0717021512
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-9000000000-7de0d336f41cd267df35
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  39.024024 1.272901 12
  41.003288 17.010956 169
  57.034588 1.283002 12
  65.039674 4.003731 39
  83.013853 12.617198 126
  92.050573 100 999
//