ACCESSION: MSBNK-EPA-ENTACT_AGILENT000365
RECORD_TITLE: 3-(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$NAME: 3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid
CH$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 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$SPLASH: splash10-0fai-2950000000-4d5368c75058f3bd94fb
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  41.998537 3.688324 36
  79.957363 63.651742 635
  79.990378 1.213411 12
  80.011507 1.05871 10
  80.965188 1.97688 19
  118.029837 4.562981 45
  120.045487 5.101235 50
  130.066223 1.328216 13
  131.061472 3.911696 39
  132.012473 1.170964 11
  132.045487 85.900029 858
  133.040736 1.103993 11
  147.032577 1.767466 17
  148.040402 18.31801 182
  155.988663 15.378202 153
  170.999562 15.036548 150
  173.048227 1.046794 10
  173.072037 20.829684 208
  181.991737 11.876064 118
  184.007387 38.888995 388
  189.066951 2.991349 29
  197.986652 13.589347 135
  210.023037 2.337084 23
  210.994477 2.40728 24
  211.018286 4.608957 46
  212.002302 29.562212 295
  225.033936 21.449262 214
  238.005376 1.251604 12
  253.028851 100.000001 999
//