ACCESSION: MSBNK-EPA-ENTACT_AGILENT000840
RECORD_TITLE: Pyrazolone T; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Pyrazolone T
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₈N₂O₆S
CH$EXACT_MASS: 284.0103067338
CH$SMILES: OC(=O)C1CC(=O)N(N=1)C1C=CC(=CC=1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C10H8N2O6S/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18/h1-4H,5H2,(H,14,15)(H,16,17,18)
CH$LINK: CAS 118-47-8
CH$LINK: INCHIKEY TYCNXOAPQGVAQU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:67045

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$FOCUSED_ION: PRECURSOR_M/Z 283.0030302821
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-3930000000-ae88ee92f3b1b7c1652d
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  65.998537 42.485308 424
  79.957363 4.020038 40
  172.007387 100.000004 999
  197.986652 27.571469 275
  239.013201 12.369507 123
  283.00303 33.904318 338
//