ACCESSION: MSBNK-EPA-ENTACT_AGILENT002344
RECORD_TITLE: 4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-014i-0390000000-9fb7b7fa61320975f54f
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  41.998537 1.187358 11
  92.050573 1.264559 12
  132.045487 1.935059 19
  173.072037 36.619404 365
  217.061866 100.000003 999
//