ACCESSION: MSBNK-EPA-ENTACT_AGILENT000366
RECORD_TITLE: 3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-004i-9700000000-40328bb3d6b90e874704
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  41.998537 7.976298 79
  79.957363 100 999
  79.990378 2.970558 29
  80.004982 1.766904 17
  80.965188 6.926819 69
  90.034923 1.618573 16
  92.050573 2.177528 21
  93.034588 1.767947 17
  118.029837 13.177698 131
  120.045487 13.920892 139
  131.037662 2.139668 21
  131.061472 3.253577 32
  132.045487 22.502012 224
  133.040736 1.493229 14
  134.024752 4.456859 44
  143.988663 3.341925 33
  147.032577 1.211292 12
  148.040402 1.345106 13
  155.988663 11.569511 115
  170.999562 10.642887 106
  173.072037 1.092456 10
  181.994417 1.964972 19
  184.007387 11.173769 111
  197.986652 3.465977 34
//