ACCESSION: MSBNK-EPA-ENTACT_AGILENT001451
RECORD_TITLE: 3,3'-Sulphonyldianiline; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0006-9000000000-3f3470cc70861e4d6857
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  50.015101 1.419534 14
  65.038577 34.654592 346
  66.033826 1.201732 12
  66.046402 11.752025 117
  69.044725 1.019269 10
  76.030752 15.638604 156
  77.041947 2.304464 23
  78.033826 2.928418 29
  80.049476 7.258049 72
  81.057301 1.118153 11
  91.050204 1.665792 16
  92.049476 24.456622 244
  93.057301 99.999997 999
  93.091006 1.878941 18
  97.064791 1.070378 10
  108.04439 1.968561 19
  112.021546 1.565149 15
  156.080776 1.942615 19
  167.072951 6.678578 66
//