ACCESSION: MSBNK-EPA-ENTACT_AGILENT000398
RECORD_TITLE: 3-Methyl-5-pyrazolone; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0006-9000000000-9231657656cc507083ce
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  30.033826 2.252891 22
  31.017841 1.078597 10
  39.01035 1.099677 10
  39.022927 26.908494 268
  40.018175 5.939721 59
  41.026001 16.23636 162
  41.038577 33.198833 331
  42.021249 1.326292 13
  42.033826 31.379192 313
  42.046402 1.170307 11
  43.017841 2.380078 23
  43.029075 1.035031 10
  44.01309 99.999999 999
  44.0369 2.204508 22
  44.049476 9.756137 97
  45.033491 1.618821 16
  45.044725 1.433543 14
  52.018175 1.128016 11
  53.002191 1.905076 19
  54.033826 27.012535 269
  55.017841 8.208867 82
  55.041651 1.364205 13
  56.049476 7.355896 73
  58.02874 2.807852 28
  59.023989 1.542306 15
  66.021249 3.30537 33
  67.005265 1.477539 14
  67.029075 3.343197 33
  68.01309 10.156259 101
  69.033491 8.631279 86
  82.02874 7.729938 77
  84.031814 2.503815 25
  99.055289 1.688695 16
//