ACCESSION: MSBNK-EPA-ENTACT_AGILENT000397
RECORD_TITLE: 3-Methyl-5-pyrazolone; ESI-QTOF; MS2; CE: 10; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 3-Methyl-5-pyrazolone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄H₆N₂O
CH$EXACT_MASS: 98.0480128285
CH$SMILES: CC1CC(=O)N=N1
CH$IUPAC: InChI=1S/C4H6N2O/c1-3-2-4(7)6-5-3/h3H,2H2,1H3
CH$LINK: CAS 108-26-9
CH$LINK: INCHIKEY AIMMGJXCJTVLHA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:7920

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$FOCUSED_ION: PRECURSOR_M/Z 99.0552892802
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0002-9000000000-bea904cfb9836d88e884
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  44.049476 1.403793 14
  54.033826 1.245285 12
  56.049476 2.890538 28
  58.02874 1.670543 16
  71.060375 1.269052 12
  82.02874 3.436785 34
  99.055289 99.999997 999
//