MassBank Record: SM821201



 4-Amino-N,N-dimethylbenzenesulfonamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM821201
RECORD_TITLE: 4-Amino-N,N-dimethylbenzenesulfonamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8212

CH$NAME: 4-Amino-N,N-dimethylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H12N2O2S CH$EXACT_MASS: 200.06195 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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 4.250 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
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 loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a4i-2900000000-ba6e1ef355ac69b7b41e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0387 C5H5+ 1 65.0386 1.21 68.0496 C4H6N+ 1 68.0495 1.16 69.0336 C4H5O+ 1 69.0335 1.07 78.0339 C5H4N+ 1 78.0338 0.95 79.0179 C5H3O+ 1 79.0178 0.44 80.0495 C5H6N+ 1 80.0495 0.48 92.0495 C6H6N+ 1 92.0495 0.01 96.0444 C5H6NO+ 1 96.0444 -0.17 108.0444 C6H6NO+ 1 108.0444 0.02 110.06 C6H8NO+ 1 110.06 -0.04 120.0556 C6H6N3+ 1 120.0556 0.04 156.0113 C6H6NO2S+ 1 156.0114 -0.45 201.0692 C8H13N2O2S+ 1 201.0692 -0.05 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 65.0387 3267053.2 30 68.0496 2761659.8 25 69.0336 243633.8 2 78.0339 310340.6 2 79.0179 424900.2 3 80.0495 355548.2 3 92.0495 34531696 321 96.0444 451219.9 4 108.0444 38480896 358 110.06 3408196.2 31 120.0556 659532 6 156.0113 107345920 999 201.0692 5152488 47 //