ACCESSION: MSBNK-EPA-ENTACT_AGILENT000570
RECORD_TITLE: 4-Sulfophthalic acid; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4-Sulfophthalic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₆O₇S
CH$EXACT_MASS: 245.9834232775
CH$SMILES: OC(=O)C1=CC=C(C=C1C(O)=O)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8H6O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)
CH$LINK: CAS 89-08-7
CH$LINK: INCHIKEY WNKQDGLSQUASME-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6962

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 10

MS$FOCUSED_ION: PRECURSOR_M/Z 244.9761468258
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0zfr-1390000000-50f4a972b783b66f9565
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  79.957363 5.918965 59
  80.965188 19.723999 197
  93.034588 5.078061 50
  156.996488 61.490833 614
  182.975753 1.135657 11
  200.986318 99.999997 999
  226.965582 11.279305 112
  244.976147 46.237625 461
//