ACCESSION: MSBNK-EPA-ENTACT_AGILENT001477
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022394716
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004l-9300000000-703388b8d924e9006e6c
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  39.022927 9.012431 90
  41.038577 3.201783 31
  42.033826 19.589672 195
  43.017841 1.021574 10
  44.049476 48.715878 486
  51.022927 9.096673 90
  53.038577 3.741215 37
  54.033826 13.73043 137
  56.049476 1.2779 12
  65.038577 15.566276 155
  67.029075 1.344903 13
  77.038577 99.999997 999
  77.070939 2.451084 24
  77.083515 1.608976 16
  78.046402 2.751773 27
  79.054227 34.278738 342
  80.049476 1.126463 11
  82.02874 1.384602 13
  82.05255 1.201933 12
  84.04439 9.543682 95
  91.054227 52.233179 521
  91.086589 1.089689 10
  92.062052 2.488037 24
  93.057301 1.660748 16
  93.069877 2.95716 29
  94.065126 4.169198 41
  102.046402 1.895893 18
  103.054227 3.149634 31
  104.049476 12.078685 120
  105.057301 3.64008 36
  106.05255 1.039795 10
  106.065126 13.000845 129
  107.049141 1.940814 19
  107.072951 1.123298 11
  115.054227 6.48178 64
  117.057301 3.445193 34
  117.069877 2.740134 27
  118.065126 4.989886 49
  119.072951 1.400036 13
  120.080776 5.293279 52
  121.076025 1.863654 18
  127.054227 1.49406 14
  128.049476 1.772543 17
  128.062052 1.221907 12
  129.057301 3.226718 32
  130.065126 7.895039 78
  131.060375 3.681814 36
  131.072951 2.420854 24
  132.04439 1.590932 15
  132.0682 2.187348 21
  132.080776 1.739762 17
  133.052215 4.355358 43
  134.047464 1.985091 19
  142.065126 1.829872 18
  143.072951 5.572028 55
  144.080776 4.550249 45
  145.076025 21.130654 211
  146.08385 6.668492 66
  147.091675 3.142427 31
  159.091675 1.65825 16
//