ACCESSION: MSBNK-EPA-ENTACT_AGILENT001475
RECORD_TITLE: 5-Methyl-2-(4-methylphenyl)-2,4-dihydro-3H-pyrazol-3-one; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 5-Methyl-2-(4-methylphenyl)-2,4-dihydro-3H-pyrazol-3-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₂N₂O
CH$EXACT_MASS: 188.0949630199
CH$SMILES: CC1CC(=O)N(N=1)C1C=CC(C)=CC=1
CH$IUPAC: InChI=1S/C11H12N2O/c1-8-3-5-10(6-4-8)13-11(14)7-9(2)12-13/h3-6H,7H2,1-2H3
CH$LINK: CAS 86-92-0
CH$LINK: INCHIKEY IOQOLGUXWSBWHR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:66591

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 20

MS$FOCUSED_ION: PRECURSOR_M/Z 187.0876865682
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000i-3900000000-43ed7c85372f6896777d
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  39.011448 2.564958 25
  41.003288 5.170217 51
  41.998537 7.302945 72
  52.019273 9.88106 98
  54.034923 7.118661 71
  65.998537 17.789557 177
  80.014187 5.123593 51
  81.022012 2.456452 24
  91.055324 5.39843 53
  96.032911 4.736101 47
  106.066223 44.267073 442
  130.066223 1.696706 16
  132.081873 9.275883 92
  144.058063 1.038922 10
  145.053312 1.114752 11
  145.077122 2.416409 24
  147.056386 2.619852 26
  159.092772 1.327889 13
  160.076788 1.809593 18
  171.056386 5.835841 58
  187.087687 99.999997 999
//