ACCESSION: MSBNK-EPA-ENTACT_AGILENT001450
RECORD_TITLE: 3,3'-Sulphonyldianiline; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-0006-9140000000-c66909ad8ba82d34476e
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.049141 1.168012 11
  92.049476 42.664843 426
  92.083181 1.100357 10
  93.057301 100.000002 999
  93.091006 2.261329 22
  108.04439 3.007428 30
  109.052215 3.820169 38
  156.011376 10.904002 108
  249.069225 66.675259 666
//