ACCESSION: MSBNK-EPA-ENTACT_AGILENT001448
RECORD_TITLE: 3,3'-Sulphonyldianiline; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 3,3'-Sulphonyldianiline
CH$NAME: DTXSID3044962
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₂N₂O₂S
CH$EXACT_MASS: 248.0619483722
CH$SMILES: NC1C=C(C=CC=1)S(=O)(=O)C1=CC(N)=CC=C1
CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2
CH$LINK: CAS 599-61-1
CH$LINK: INCHIKEY LJGHYPLBDBRCRZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11741

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 249.0692248239
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-9000000000-d97d10792ef6e7d3f12d
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.038577 4.679134 46
  92.049476 53.852018 537
  92.083181 1.295839 12
  93.057301 99.999997 999
  93.091006 1.836425 18
  108.04439 1.56533 15
  110.06004 1.253854 12
  133.064791 1.512891 15
  156.011376 3.756887 37
  167.072951 1.165785 11
  168.080776 1.110065 11
  185.107325 1.310478 13
  249.069225 4.544266 45
//