ACCESSION: MSBNK-EPA-ENTACT_AGILENT000568
RECORD_TITLE: 4-Sulfophthalic acid; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-003r-9000000000-986c097db67b58866a7e
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.003288 2.245433 22
  79.957363 54.664946 546
  79.990378 1.208775 12
  80.965188 99.999996 999
  80.998203 2.983906 29
  81.019332 1.592702 15
  91.018938 13.558846 135
  93.034588 9.831709 98
  119.013853 2.208536 22
  154.980838 6.53656 65
  156.996488 1.500719 14
  163.003682 1.603604 16
//