ACCESSION: MSBNK-EPA-ENTACT_AGILENT002317
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 233.0920687162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014l-9300000000-dfb3f16d82c5ab549e3d
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  39.022927 3.128795 31
  40.018175 1.256176 12
  51.022927 2.07607 20
  53.002191 2.728918 27
  53.013424 1.458662 14
  65.038577 100.000002 999
  65.070939 2.237174 22
  65.083515 1.25118 12
  66.033826 1.849516 18
  68.01309 19.284223 192
  77.038577 38.673767 386
  78.033826 4.590005 45
  79.054227 1.740875 17
  89.038577 7.231934 72
  90.033826 1.320873 13
  92.049476 79.428339 793
  92.083181 1.582478 15
  93.057301 4.639759 46
  104.049476 28.514963 284
  116.049476 17.27446 172
  117.057301 3.607031 36
  131.060375 5.812818 58
  132.04439 31.152276 311
  187.050204 26.065978 260
//