ACCESSION: MSBNK-EPA-ENTACT_AGILENT000620
RECORD_TITLE: 4-(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$NAME: 4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid
CH$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 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$SPLASH: splash10-003r-5900000000-2e6528d74303dc3c316a
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  41.003288 1.055895 10
  41.998537 6.578037 65
  52.019273 1.142587 11
  65.998537 1.422678 14
  77.039674 3.043831 30
  78.034923 1.90729 19
  79.957363 93.27979 931
  79.990378 2.474072 24
  80.004982 1.511632 15
  80.965188 2.017191 20
  90.034923 2.822876 28
  92.050573 7.246265 72
  93.034588 4.252217 42
  106.029837 2.04973 20
  107.037662 5.942164 59
  118.029837 19.005675 189
  118.066223 1.390363 13
  120.045487 10.649303 106
  131.037662 8.125591 81
  131.061472 6.90019 68
  132.045487 99.999998 999
  133.040736 4.997921 49
  134.024752 5.62811 56
  155.988663 9.472618 94
  170.999562 3.138972 31
  173.072037 4.712798 47
  181.991737 1.3233 13
  184.007387 6.517383 65
  197.986652 9.094313 90
//