ACCESSION: MSBNK-EPA-ENTACT_AGILENT000143
RECORD_TITLE: Sulfotobias acid; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Sulfotobias acid
CH$NAME: DTXSID9044611
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₉NO₆S₂
CH$EXACT_MASS: 302.9871284883
CH$SMILES: NC1C=CC2C(=CC=CC=2C=1S(O)(=O)=O)S(O)(=O)=O
CH$IUPAC: InChI=1S/C10H9NO6S2/c11-8-5-4-6-7(10(8)19(15,16)17)2-1-3-9(6)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)
CH$LINK: CAS 117-62-4
CH$LINK: INCHIKEY YAIKCRUPEVOINQ-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$FOCUSED_ION: PRECURSOR_M/Z 301.9798520366
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-9220000000-3298280071357610e10a
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  79.957363 99.999999 999
  79.990378 1.924188 19
  80.011507 1.213166 12
  158.061137 27.838152 278
  204.012473 1.429829 14
  222.023037 30.085868 300
//