ACCESSION: MSBNK-EPA-ENTACT_AGILENT001447
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 247.0546719205
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-03di-9100000000-8707057935d0733c48cc
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  43.006362 3.828197 38
  63.962449 99.999999 999
  63.995463 1.798166 17
  64.006697 1.281968 12
  91.042748 14.444949 144
  92.037997 1.312919 13
  92.050573 16.340583 163
  100.970274 1.194118 11
  107.037662 2.194108 21
  108.045487 6.210447 62
  124.970274 1.25954 12
  156.012473 5.308274 53
//