ACCESSION: MSBNK-EPA-ENTACT_AGILENT002316
RECORD_TITLE: Ethyl 5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-014i-9400000000-b2c5957659fedeeee83e
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  38.003623 1.717764 17
  39.011448 76.658707 765
  40.019273 54.353987 542
  41.003288 3.155031 31
  41.014522 5.299083 52
  41.998537 12.78729 127
  43.018938 1.755241 17
  45.034588 1.684213 16
  65.998537 99.999999 999
  66.032243 1.743046 17
  92.050573 4.553913 45
  101.039674 1.563571 15
  112.040402 2.675998 26
  116.050573 22.899787 228
  117.045822 51.499226 514
  156.032911 1.800582 17
  157.040736 51.83136 517
//