MassBank Record: UF417001



 4-Amino-N,N-dimethylbenzenesulfonamide; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF417001
RECORD_TITLE: 4-Amino-N,N-dimethylbenzenesulfonamide; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4170

CH$NAME: 4-Amino-N,N-dimethylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H12N2O2S CH$EXACT_MASS: 200.0619 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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 16.063 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1333 MS$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 2.2.1
PK$SPLASH: splash10-oz00000000-02aee6fd0314f07974d8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 80.0497 C5H6N+ 1 80.0495 2.35 92.0497 C6H6N+ 1 92.0495 2.41 108.0447 C6H6NO+ 1 108.0444 2.59 110.0604 C6H8NO+ 1 110.06 3.04 120.056 H12N2O3S+ 2 120.0563 -2.73 156.0119 C6H6NO2S+ 1 156.0114 3.2 199.0173 C7H7N2O3S+ 1 199.0172 0.68 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 80.0497 2033.8 6 92.0497 307897.2 999 108.0447 303707.2 985 110.0604 12020.2 39 120.056 7433.9 24 156.0119 117942 382 199.0173 3590.4 11 //