MassBank Record: AU201303

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N4-Acetylsulfadiazine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU201303
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2013

CH$NAME: N4-Acetylsulfadiazine CH$NAME: N-Acetyl Sulfadiazine CH$NAME: N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H12N4O3S CH$EXACT_MASS: 292.0630112 CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1 CH$IUPAC: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16) CH$LINK: CAS 127-74-2 CH$LINK: CHEBI 83458 CH$LINK: PUBCHEM CID:64952 CH$LINK: INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 58478 CH$LINK: COMPTOX DTXSID00155362
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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 3.9 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$FOCUSED_ION: BASE_PEAK 293.0695 MS$FOCUSED_ION: PRECURSOR_M/Z 293.0703 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 2.0.3
PK$SPLASH: splash10-001i-0900000000-b66e36804f14b6dc6d55 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 134.0591 H12N3O3S+ 3 134.0594 -2.46 136.0754 C8H10NO+ 3 136.0757 -2.31 150.0546 C8H8NO2+ 3 150.055 -2.51 156.011 C6H6NO2S+ 3 156.0114 -2.38 158.001 C4H4N3O2S+ 5 158.0019 -5.77 162.0655 C8H8N3O+ 2 162.0662 -4.11 176.0108 C10N4+ 4 176.0117 -5.44 185.0811 C10H9N4+ 3 185.0822 -5.95 198.0207 C6H6N4O2S+ 4 198.0206 0.31 199.0244 C5[13]H6N4O2S+ 1 199.0226 9.04 227.0911 C12H11N4O+ 1 227.0927 -7.29 293.0689 C12H13N4O3S+ 1 293.0703 -4.9 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 134.0591 14272 999 136.0754 1592 111 150.0546 1324 92 156.011 1560 109 158.001 796 55 162.0655 1048 73 176.0108 588 41 185.0811 1808 126 198.0207 4696 328 199.0244 312 21 227.0911 2144 150 293.0689 740 51 //