ACCESSION: MSBNK-EPA-ENTACT_AGILENT000569
RECORD_TITLE: 4-Sulfophthalic acid; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-053r-9510000000-9e827677f9af662040a7
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  79.957363 32.69914 326
  80.965188 99.999999 999
  80.998203 2.46938 24
  81.019332 1.214413 12
  91.018938 2.349901 23
  93.034588 22.557708 225
  109.029503 2.460471 24
  119.013853 2.17906 21
  154.980838 2.675508 26
  156.996488 88.545238 884
  163.003682 6.736565 67
  182.975753 1.521214 15
  200.986318 27.961066 279
  226.965582 4.329426 43
//