MassBank Record: AU201301

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N4-Acetylsulfadiazine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU201301
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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 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$FOCUSED_ION: BASE_PEAK 293.0699 MS$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$SPLASH: splash10-0006-0090000000-60b74019148df7813c16 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 136.0738 C6H8N4+ 3 136.0743 -3.84 198.0203 C6H6N4O2S+ 4 198.0206 -1.65 227.0931 C12H11N4O+ 1 227.0927 1.7 293.0699 C12H13N4O3S+ 1 293.0703 -1.28 294.0727 C11[13]CH13N4O3S+ 1 294.0729 -0.68 295.0669 C12H13N4O3[34]S+ 1 295.0686 -5.76 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 136.0738 1128 25 198.0203 1644 36 227.0931 332 7 293.0699 44624 999 294.0727 6440 144 295.0669 2400 54 //