ACCESSION: MSBNK-EPA-ENTACT_AGILENT000729
RECORD_TITLE: Sulfoisophthalic acid; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Sulfoisophthalic acid
CH$NAME: DTXSID5044819
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₆O₇S
CH$EXACT_MASS: 245.9834232775
CH$SMILES: OS(=O)(=O)C1C=C(C=C(C=1)C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C8H6O7S/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)
CH$LINK: CAS 22326-31-4
CH$LINK: INCHIKEY CARJPEPCULYFFP-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$FOCUSED_ION: PRECURSOR_M/Z 244.9761468258
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-003r-9000000000-fcf0bf3529015ef63475
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.013853 1.606488 16
  75.008768 1.001484 10
  75.024024 53.1502 530
  79.957363 2.059034 20
  80.965188 100.000003 999
  80.998203 1.643775 16
  93.034588 1.419922 14
  119.013853 11.975715 119
//