ACCESSION: MSBNK-EPA-ENTACT_AGILENT000238
RECORD_TITLE: 4-[(3-oxobutanoyl)amino]benzenesulfonate; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0002-0900000000-981faaa69b39ea651e78
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.034588 1.416298 14
  79.957363 2.738006 27
  106.029837 1.529616 15
  134.024752 5.364944 53
  172.007387 11.688946 116
  196.007387 1.012813 10
  197.986652 100 999
  198.040796 4.504495 44
  198.053372 2.389739 23
  256.028517 9.436987 94
//