ACCESSION: MSBNK-EPA-ENTACT_AGILENT002319
RECORD_TITLE: Ethyl 5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Ethyl 5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₂N₂O₃
CH$EXACT_MASS: 232.0847922645
CH$SMILES: CCOC(=O)C1CC(=O)N(N=1)C1C=CC=CC=1
CH$IUPAC: InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)14(13-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
CH$LINK: CAS 89-33-8
CH$LINK: INCHIKEY WBFXQKNQVZMOSQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:66636

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$FOCUSED_ION: PRECURSOR_M/Z 231.0775158128
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-001i-0190000000-e84404e45880a702730f
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  40.019273 5.909062 59
  65.998537 2.288846 22
  116.050573 2.214695 22
  117.045822 2.127038 21
  157.040736 3.626258 36
  159.056386 3.526917 35
  231.077516 99.999996 999
//