ACCESSION: MSBNK-EPA-ENTACT_AGILENT000399
RECORD_TITLE: 3-Methyl-5-pyrazolone; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0002-9000000000-5bc28065671e2d6791b6
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  30.033826 1.146599 11
  41.026001 2.261421 22
  41.038577 4.270185 42
  42.033826 7.72257 77
  44.01309 11.70358 116
  44.049476 13.493426 134
  54.033826 27.442668 274
  55.017841 7.472063 74
  56.049476 30.357636 303
  57.044725 2.424278 24
  58.02874 12.727559 127
  58.041316 1.096124 10
  69.033491 17.30912 172
  71.060375 8.609139 86
  82.02874 29.345642 293
  99.055289 99.999998 999
//