ACCESSION: MSBNK-EPA-ENTACT_AGILENT002346
RECORD_TITLE: 4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid
CH$NAME: DTXSID8044963
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₀N₂O₃
CH$EXACT_MASS: 218.0691422007
CH$SMILES: CC1CC(=O)N(N=1)C1C=CC(=CC=1)C(O)=O
CH$IUPAC: InChI=1S/C11H10N2O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16/h2-5H,6H2,1H3,(H,15,16)
CH$LINK: CAS 60875-16-3
CH$LINK: INCHIKEY CUGBBQWDGCXWNB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:109029

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$FOCUSED_ION: PRECURSOR_M/Z 219.0764186524
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00mo-9400000000-0936e6bd20ad7a1f3ff6
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  39.022927 6.968424 69
  41.038577 4.184914 41
  42.033826 46.682659 466
  42.046402 1.740481 17
  43.017841 3.235088 32
  43.041651 1.648575 16
  44.01309 1.512039 15
  44.049476 99.999996 999
  44.997106 2.993315 29
  51.022927 6.316417 63
  53.002191 1.300256 12
  53.038577 9.965172 99
  54.033826 56.587938 565
  54.067531 1.201223 12
  55.017841 1.548673 15
  56.049476 5.735529 57
  63.022927 3.7441 37
  65.038577 94.974673 948
  65.070939 1.895195 18
  65.083515 1.002123 10
  66.046402 1.3652 13
  67.017841 1.450742 14
  67.029075 2.414193 24
  68.01309 1.165021 11
  75.022927 2.597002 25
  77.038577 84.879091 847
  77.070939 1.430207 14
  78.033826 4.334665 43
  78.046402 5.778746 57
  79.054227 30.350664 303
  80.049476 11.264003 112
  81.033491 16.740433 167
  82.02874 12.85065 128
  82.05255 7.609292 76
  84.04439 14.136444 141
  89.038577 5.58097 55
  90.033826 11.481533 114
  90.042379 6.012822 60
  91.041651 3.885358 38
  91.054227 14.035556 140
  92.049476 36.971118 369
  93.033491 5.453104 54
  93.057301 4.279278 42
  94.041316 2.081408 20
  94.065126 3.858062 38
  101.038577 2.995116 29
  102.046402 3.736246 37
  103.017841 1.290453 12
  103.038971 1.745707 17
  103.054227 13.760706 137
  104.049476 26.572552 265
  105.033491 3.132866 31
  105.054621 2.847532 28
  105.069877 1.079737 10
  106.065126 27.380078 273
  107.060375 5.682295 56
  108.04439 10.569603 105
  115.054227 4.616805 46
  116.049476 4.611633 46
  117.057301 16.815916 167
  118.02874 1.93889 19
  118.04987 1.058636 10
  118.065126 12.589438 125
  119.060375 1.573337 15
  120.04439 3.324405 33
  120.080776 2.560654 25
  121.028406 9.719467 97
  124.039305 1.526766 15
  128.049476 10.517076 105
  129.057301 7.832224 78
  130.065126 19.733449 197
  131.060375 14.046212 140
  132.04439 8.587075 85
  132.0682 9.143619 91
  133.052215 3.463702 34
  133.076025 10.814381 108
  135.055289 1.862833 18
  144.04439 1.127763 11
  144.0682 1.281653 12
  145.076025 43.902716 438
  146.06004 1.217722 12
  146.08385 6.761979 67
  148.039305 4.359162 43
  150.054955 8.832225 88
  157.052215 6.184354 61
  159.055289 4.162434 41
  173.070939 1.93152 19
  174.054955 3.649216 36
  175.050204 2.464998 24
  176.058029 1.865541 18
  177.065854 1.409039 14
  179.045119 1.044127 10
//