ACCESSION: MSBNK-EPA-ENTACT_AGILENT001476
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

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$SPLASH: splash10-000b-2900000000-4f93c96cf1d01b947356
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  39.022927 1.383676 13
  41.038577 1.313178 13
  42.033826 7.144726 71
  44.049476 26.018948 259
  54.033826 3.660374 36
  56.049476 2.01689 20
  77.038577 11.938619 119
  79.054227 31.238866 312
  82.02874 5.189187 51
  82.05255 2.302192 22
  83.060375 3.768462 37
  84.04439 4.038244 40
  91.054227 6.76745 67
  93.069877 5.843307 58
  97.039639 1.165183 11
  103.054227 1.415784 14
  105.069877 1.440624 14
  106.065126 11.473868 114
  107.049141 24.656749 246
  107.072951 2.863145 28
  108.056966 2.017107 20
  108.080776 1.569382 15
  117.057301 1.035226 10
  117.069877 3.016175 30
  118.065126 5.269102 52
  119.049141 2.385926 23
  120.080776 19.292592 192
  121.076025 3.060442 30
  130.065126 4.282301 42
  131.072951 6.380087 63
  132.0682 1.593426 15
  132.080776 11.683746 116
  133.052215 9.946292 99
  133.076025 1.775683 17
  134.096426 2.397114 23
  143.072951 1.138077 11
  144.080776 24.937185 249
  145.076025 4.812625 48
  146.06004 1.494614 14
  146.08385 26.39038 263
  147.091675 72.980712 729
  148.07569 10.821963 108
  149.070939 14.311159 142
  157.052215 1.95103 19
  160.0995 1.05664 10
  161.107325 20.880974 208
  172.07569 2.501366 24
  174.078764 4.207967 42
  189.102239 100.000001 999
//