ACCESSION: MSBNK-Athens_Univ-AU246201
RECORD_TITLE: 4-Amino-N,N-dimethylbenzenesulfonamide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2462

CH$NAME: 4-Amino-N,N-dimethylbenzenesulfonamide
CH$NAME: 4-amino-N,N-dimethylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₂N₂O₂S
CH$EXACT_MASS: 200.0619486
CH$SMILES: CN(C)S(=O)(=O)C1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3
CH$LINK: CAS 1709-59-7
CH$LINK: PUBCHEM CID:74369
CH$LINK: INCHIKEY BABGMPQXLCJMSK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 66962
CH$LINK: COMPTOX DTXSID5061902

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.365 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 201.069
MS$FOCUSED_ION: PRECURSOR_M/Z 201.0692
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a4i-0920000000-f616cada7cc86b89238a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  156.0107 C6H6NO2S+ 1 156.0114 -4.5
  157.0134 C5[13]CH6NO2S+ 1 157.0153 -12.09
  158.0066 C6H6NO2[34]S+ 1 158.0077 -6.87
  201.0688 C8H13N2O2S+ 1 201.0692 -2.32
  202.0713 C7[13]CH13N2O2S+ 1 202.0731 -9.21
  203.0647 C8H13N2O2[34]S+ 1 203.0656 -4.25
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  156.0107 417480 999
  157.0134 30584 73
  158.0066 14100 33
  201.0688 114608 274
  202.0713 10928 26
  203.0647 4956 11
//