ACCESSION: MSBNK-EPA-ENTACT_AGILENT000838
RECORD_TITLE: Pyrazolone T; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-00or-9100000000-0b257199762f5706942d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  38.003623 1.058132 10
  40.019273 1.036744 10
  65.998537 92.434693 923
  66.025718 2.399445 23
  66.043476 1.131303 11
  78.034923 3.922287 39
  79.957363 100.000003 999
  79.990378 2.463263 24
  80.004982 1.323539 13
  106.029837 3.10951 31
  108.045487 6.679041 66
  117.045822 1.5501 15
  134.024752 5.851593 58
  172.007387 17.392132 173
  197.986652 7.135989 71
//