ACCESSION: MSBNK-EPA-ENTACT_AGILENT002342
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

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$SPLASH: splash10-014i-3970000000-4fce71799e815a0c87f5
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  42.033826 4.570005 45
  44.049476 10.712432 107
  54.033826 3.735858 37
  56.049476 2.144279 21
  65.038577 3.832155 38
  77.038577 1.441422 14
  79.054227 2.803175 28
  82.02874 7.025102 70
  82.05255 2.001625 19
  84.04439 1.299994 12
  92.049476 4.317478 43
  93.033491 4.032736 40
  104.049476 1.838258 18
  106.065126 10.714746 107
  107.060375 1.04631 10
  117.057301 3.689642 36
  118.065126 3.369737 33
  120.080776 1.554854 15
  130.065126 8.407349 83
  131.060375 1.312312 13
  131.072951 1.007812 10
  132.04439 2.378207 23
  132.0682 3.097535 30
  132.080776 2.020789 20
  133.076025 13.883847 138
  134.06004 4.279948 42
  135.055289 6.007884 60
  145.076025 5.423377 54
  146.08385 8.198048 81
  147.091675 4.178408 41
  148.039305 1.925712 19
  150.054955 2.884414 28
  158.06004 1.378279 13
  160.039305 1.944143 19
  173.070939 7.167753 71
  174.054955 3.359003 33
  174.078764 1.968907 19
  175.086589 14.600727 145
  177.065854 7.959304 79
  179.045119 3.190266 31
  191.081504 5.128503 51
  201.065854 11.705851 116
  219.076419 99.999999 999
//