ACCESSION: MSBNK-EPA-ENTACT_AGILENT002347
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

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$SPLASH: splash10-0006-9000000000-6a0b408563b922d6d5b3
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  39.011448 3.757276 37
  40.019273 1.695393 16
  41.003288 13.997686 139
  41.998537 10.736562 107
  51.024024 1.411069 14
  52.019273 7.944184 79
  59.013853 1.472289 14
  65.998537 27.620011 275
  77.039674 4.557035 45
  90.034923 1.402211 14
  91.042748 2.254618 22
  92.050573 100 999
  96.032911 4.386105 43
  97.040736 1.753627 17
  118.029837 1.551992 15
  121.029503 2.220263 22
  157.040736 2.078821 20
  173.072037 1.875666 18
//