ACCESSION: MSBNK-EPA-ENTACT_AGILENT000240
RECORD_TITLE: 4-[(3-oxobutanoyl)amino]benzenesulfonate; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4-[(3-oxobutanoyl)amino]benzenesulfonate
CH$NAME: DTXSID1044722
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₁NO₅S
CH$EXACT_MASS: 257.0357931998
CH$SMILES: CC(=O)CC(=O)NC1C=CC(=CC=1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C10H11NO5S/c1-7(12)6-10(13)11-8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(H,11,13)(H,14,15,16)
CH$LINK: CAS 6199-95-7
CH$LINK: INCHIKEY GRLSWESXIFWOBF-UHFFFAOYSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 256.0285167481
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-9800000000-cb40594201a755b8ca63
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.034588 5.592468 55
  78.034923 30.471415 304
  79.957363 100.000002 999
  79.990378 2.830937 28
  80.965188 3.132317 31
  106.029837 20.955171 209
  107.037662 8.012423 80
  108.045487 5.016055 50
  118.029837 1.271542 12
  134.024752 36.963128 369
  155.988663 2.791344 27
  170.999562 8.48578 84
  172.007387 15.035118 150
  197.986652 32.514514 324
//