ACCESSION: MSBNK-EPA-ENTACT_AGILENT000364
RECORD_TITLE: 3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₀N₂O₄S
CH$EXACT_MASS: 254.036127553
CH$SMILES: CC1CC(=O)N(N=1)C1=CC(=CC=C1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C10H10N2O4S/c1-7-5-10(13)12(11-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6H,5H2,1H3,(H,14,15,16)
CH$LINK: CAS 119-17-5
CH$LINK: INCHIKEY VEMGKBUHUTYHHA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:67060

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$FOCUSED_ION: PRECURSOR_M/Z 253.0288511013
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0udi-0090000000-c6dcd289ee3b0f22f66a
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  79.957363 2.195991 21
  132.045487 2.553318 25
  173.072037 1.390586 13
  184.007387 1.139389 11
  212.002302 2.406606 24
  253.028851 99.999997 999
//