ACCESSION: MSBNK-EPA-ENTACT_AGILENT002345
RECORD_TITLE: 4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid; ESI-QTOF; MS2; CE: 20; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 217.061865749
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-3910000000-ff3bd3b4d5d0d64c2f70
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  41.003288 5.481336 54
  41.998537 12.232272 122
  52.019273 3.78163 37
  54.034923 2.453673 24
  65.998537 2.568581 25
  77.039674 2.713359 27
  80.014187 2.041085 20
  81.022012 1.022337 10
  92.050573 25.48801 254
  96.032911 1.8789 18
  97.040736 1.007028 10
  104.050573 3.290021 32
  117.045822 1.595061 15
  118.029837 1.230035 12
  118.066223 3.920655 39
  121.029503 1.460828 14
  130.042413 2.410944 24
  131.061472 1.280037 12
  132.045487 6.593958 65
  136.040402 9.00181 89
  145.040736 1.206735 12
  145.077122 1.254481 12
  146.061137 1.420705 14
  156.045487 3.451703 34
  157.040736 1.394388 13
  158.048561 1.578127 15
  173.072037 100.000005 999
  201.030566 1.064768 10
  217.061866 25.706422 256
//