MassBank Record: LU098406

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3,3`-Sulphonyldianiline; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

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

ACCESSION: LU098406
RECORD_TITLE: 3,3`-Sulphonyldianiline; LC-ESI-QFT; MS2; CE: 90; 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 5699
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5698

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 4721087.65625
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$SPLASH: splash10-014l-9200000000-d13448a2d43acf1d283b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.42
  53.0386 C4H5+ 1 53.0386 0.11
  53.9975 C2NO+ 1 53.9974 0.67
  54.0339 C3H4N+ 1 54.0338 0.73
  55.0178 C3H3O+ 1 55.0178 -0.63
  55.0542 C4H7+ 1 55.0542 -0.65
  56.0495 C3H6N+ 1 56.0495 -0.44
  61.0107 C2H5S+ 1 61.0106 0.44
  63.0229 C5H3+ 1 63.0229 -1.09
  65.0385 C5H5+ 1 65.0386 -0.57
  66.0464 C5H6+ 1 66.0464 -0.63
  67.0416 C4H5N+ 1 67.0417 -0.19
  67.0542 C5H7+ 1 67.0542 0.23
  68.0495 C4H6N+ 1 68.0495 -0.35
  78.0337 C5H4N+ 1 78.0338 -0.99
  79.0179 C5H3O+ 1 79.0178 0.51
  80.0494 C5H6N+ 1 80.0495 -0.66
  83.0492 C5H7O+ 1 83.0491 0.24
  90.0339 C6H4N+ 1 90.0338 1.25
  92.0495 C6H6N+ 1 92.0495 -0.23
  93.0573 C6H7N+ 1 93.0573 -0.05
  96.0444 C5H6NO+ 1 96.0444 0.12
  108.0444 C6H6NO+ 1 108.0444 -0.36
  109.0522 C6H7NO+ 1 109.0522 0.31
  110.06 C6H8NO+ 1 110.06 -0.21
  120.0556 C8H8O+ 1 120.057 -11.07
  124.0214 C6H6NS+ 1 124.0215 -0.82
  124.0759 C7H10NO+ 1 124.0757 1.54
  128.9867 C4H3NO2S+ 1 128.9879 -9.06
  140.0166 C6H6NOS+ 1 140.0165 0.72
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  53.0023 24248 8
  53.0386 42175.9 14
  53.9975 3699.2 1
  54.0339 6566.9 2
  55.0178 4184.4 1
  55.0542 4654.2 1
  56.0495 11429.7 4
  61.0107 2915.8 1
  63.0229 4624.2 1
  65.0385 2811273 999
  66.0464 130737.4 46
  67.0416 6325.8 2
  67.0542 4112.5 1
  68.0495 52449.4 18
  78.0337 10566.2 3
  79.0179 7837.9 2
  80.0494 971036.8 345
  83.0492 11871.3 4
  90.0339 4709.5 1
  92.0495 1259677.1 447
  93.0573 750230.3 266
  96.0444 10488.1 3
  108.0444 1279216.8 454
  109.0522 9101 3
  110.06 293035.8 104
  120.0556 7783.5 2
  124.0214 15772.9 5
  124.0759 6931.9 2
  128.9867 3383.5 1
  140.0166 8723.7 3
//