ACCESSION: MSBNK-EPA-ENTACT_AGILENT002315
RECORD_TITLE: Ethyl 5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-066u-6920000000-8ac498c37a1f581d2fb4
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  39.011448 12.961004 129
  40.019273 72.206545 721
  41.003288 1.509542 15
  41.998537 11.801193 117
  65.998537 47.898232 478
  68.050573 1.613294 16
  92.050573 1.672422 16
  112.040402 1.020125 10
  116.050573 51.588686 515
  117.045822 46.941354 468
  157.040736 100.000002 999
  157.089698 2.184003 21
  158.048561 1.055187 10
  159.056386 11.438975 114
  174.043476 1.669609 16
  231.077516 65.914686 658
//