MassBank Record: LU098402

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3,3`-Sulphonyldianiline; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU098402
RECORD_TITLE: 3,3`-Sulphonyldianiline; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 984
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5745
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5744

CH$NAME: 3,3'-Sulphonyldianiline
CH$NAME: 3,3'-Sulfonyldianiline
CH$NAME: 3-(3-aminophenyl)sulfonylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H12N2O2S
CH$EXACT_MASS: 248.0619
CH$SMILES: NC1=CC=CC(=C1)S(=O)(=O)C1=CC(N)=CC=C1
CH$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: PUBCHEM CID:11741
CH$LINK: INCHIKEY LJGHYPLBDBRCRZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11248

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.897 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 249.0692
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6408215.6875
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0a4i-1910000000-1ea65bba2870aca6ce1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.47
  54.0339 C3H4N+ 1 54.0338 1.29
  55.0178 C3H3O+ 1 55.0178 -0.08
  65.0383 C5H5+ 1 65.0386 -3.73
  68.0494 C4H6N+ 1 68.0495 -0.58
  69.0334 C4H5O+ 1 69.0335 -0.65
  78.0338 C5H4N+ 1 78.0338 0.09
  79.0178 C5H3O+ 1 79.0178 0.02
  80.0494 C5H6N+ 1 80.0495 -0.85
  82.0287 C4H4NO+ 1 82.0287 -0.24
  92.0495 C6H6N+ 1 92.0495 -0.23
  93.0573 C6H7N+ 1 93.0573 0.36
  95.0365 C5H5NO+ 1 95.0366 -0.55
  96.0444 C5H6NO+ 1 96.0444 -0.35
  108.0444 C6H6NO+ 1 108.0444 -0.22
  110.06 C6H8NO+ 1 110.06 -0.28
  120.0556 C8H8O+ 1 120.057 -11.01
  140.0167 C6H6NOS+ 1 140.0165 1.92
  156.0113 C6H6NO2S+ 1 156.0114 -0.34
  188.9901 C9H3NO2S+ 1 188.9879 11.5
  249.0692 C12H13N2O2S+ 1 249.0692 0.08
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.0386 10747.5 2
  54.0339 11783.8 2
  55.0178 12235.3 2
  65.0383 19643.5 3
  68.0494 211998.8 42
  69.0334 18249.8 3
  78.0338 25151.2 5
  79.0178 37315.8 7
  80.0494 5030.1 1
  82.0287 6638.7 1
  92.0495 408094 81
  93.0573 204369.5 40
  95.0365 8708.7 1
  96.0444 30329.1 6
  108.0444 1583346.1 316
  110.06 69287.8 13
  120.0556 36696.7 7
  140.0167 8413.1 1
  156.0113 5001183 999
  188.9901 12891.5 2
  249.0692 996328.8 199
//