MassBank Record: AU102202

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Sulfanilamide; LC-ESI-QTOF; MS2; CE: Ramp 17.0-25.5 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU102202
RECORD_TITLE: Sulfanilamide; LC-ESI-QTOF; MS2; CE: Ramp 17.0-25.5 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1022

CH$NAME: Sulfanilamide CH$NAME: 4-aminobenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H8N2O2S CH$EXACT_MASS: 172.0306 CH$SMILES: c1cc(ccc1N)S(=O)(=O)N CH$IUPAC: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) CH$LINK: CAS 1337-39-9 CH$LINK: KEGG C07458 CH$LINK: PUBCHEM CID:5333 CH$LINK: INCHIKEY FDDDEECHVMSUSB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5142 CH$LINK: COMPTOX DTXSID4023622
AC$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 Ramp 17.0-25.5 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$CHROMATOGRAPHY: RETENTION_TIME 2.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 60.0552 MS$FOCUSED_ION: PRECURSOR_M/Z 173.0379 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-05fr-0900000000-50278150b601ad9e8f07 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0381 C5H5+ 1 65.0386 -7.33 108.0472 C6H6NO+ 1 108.0444 26.01 125.0479 C6H7NO2+ 1 125.0471 6.24 156.0125 C6H6NO2S+ 1 156.0114 7.14 173.0383 C6H9N2O2S+ 1 173.0379 1.94 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 65.0381 316 174 108.0472 332 183 125.0479 472 261 156.0125 848 469 173.0383 1804 999 //