ACCESSION: MSBNK-EPA-ENTACT_AGILENT000142
RECORD_TITLE: Sulfotobias acid; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-00di-0090000000-550d0ac4669236dd0a26
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  79.957363 1.417645 14
  158.061137 1.213232 12
  222.023037 100.000001 999
  301.979852 2.57557 25
//