ACCESSION: MSBNK-EPA-ENTACT_AGILENT001472
RECORD_TITLE: 5-Methyl-2-(4-methylphenyl)-2,4-dihydro-3H-pyrazol-3-one; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-014i-9200000000-ded8828551579f0e9bb6
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  38.003623 2.005646 20
  39.011448 7.239212 72
  41.003288 26.020368 259
  41.998537 5.396783 53
  52.019273 6.815215 68
  65.998537 99.999999 999
  66.034923 2.116415 21
  66.047499 1.245466 12
  91.055324 1.05546 10
  96.032911 1.586518 15
  104.050573 5.581314 55
  106.066223 32.070062 320
//