ACCESSION: MSBNK-EPA-ENTACT_AGILENT000619
RECORD_TITLE: 4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₀N₂O₄S
CH$EXACT_MASS: 254.036127553
CH$SMILES: CC1CC(=O)N(N=1)C1C=CC(=CC=1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(H,14,15,16)
CH$LINK: CAS 89-36-1
CH$LINK: INCHIKEY CWJQQASJVVAXKL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:66638

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

PK$SPLASH: splash10-001i-1920000000-3d38cab8355f619bf508
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  79.957363 22.671399 226
  118.029837 2.257207 22
  120.045487 1.124718 11
  131.061472 6.604046 65
  132.045487 99.999998 999
  133.040736 1.820594 18
  155.988663 3.480987 34
  170.999562 1.825918 18
  173.072037 41.141651 411
  181.991737 2.795227 27
  184.007387 7.894574 78
  197.986652 6.852155 68
  212.002302 3.496452 34
  225.033936 2.986709 29
  253.028851 35.827871 357
//