ACCESSION: MSBNK-EPA-ENTACT_AGILENT002067
RECORD_TITLE: Sulfosuccinic acid; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Sulfosuccinic acid
CH$NAME: DTXSID8042426
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄H₆O₇S
CH$EXACT_MASS: 197.9834232775
CH$SMILES: OC(=O)C(CC(O)=O)S(O)(=O)=O
CH$IUPAC: InChI=1S/C4H6O7S/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)
CH$LINK: CAS 5138-18-1
CH$LINK: INCHIKEY ULUAUXLGCMPNKK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:21220

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$FOCUSED_ION: PRECURSOR_M/Z 196.9761468258
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-001i-9000000000-4335e113e98fc7157b33
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.034588 1.268245 12
  59.013853 1.122672 11
  70.996094 1.237119 12
  71.013853 3.045255 30
  79.957363 16.122012 161
  80.965188 100.000001 999
  80.998203 2.0981 20
//