ACCESSION: MSBNK-EPA-ENTACT_AGILENT002343
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

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$SPLASH: splash10-014i-0090000000-492bb518d92ba8bf66c9
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  175.086589 1.861892 18
  201.065854 1.264677 12
  219.076419 100 999
//