MassBank Record: AU201302

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N4-Acetylsulfadiazine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU201302
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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$FOCUSED_ION: BASE_PEAK 293.0698 MS$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$SPLASH: splash10-0007-0950000000-2954807312abd471eea4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 134.0589 C6H6N4+ 3 134.0587 1.23 135.0639 C3H9N3O3+ 2 135.0638 0.31 136.0748 C6H8N4+ 2 136.0743 3.63 137.078 C3H11N3O3+ 1 137.0795 -10.84 150.0542 C6H6N4O+ 3 150.0536 4 152.0685 C6H8N4O+ 2 152.0693 -4.9 156.0114 C6H6NO2S+ 2 156.0114 0.04 158.0007 C9H2O3+ 5 157.9998 5.22 162.065 C8H8N3O+ 2 162.0662 -7.63 176.0118 C10N4+ 5 176.0117 0.38 185.0808 C7H11N3O3+ 3 185.0795 7.18 198.0212 C6H6N4O2S+ 4 198.0206 3 199.0244 C5[13]CH6N4O2S+ 1 199.0245 -0.38 200.0176 C11H6NOS+ 2 200.0165 5.56 227.0919 C12H11N4O+ 1 227.0927 -3.86 228.0953 C11[13]CH11N4O+ 1 228.0955 -0.88 293.0702 C12H13N4O3S+ 1 293.0703 -0.31 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 134.0589 6368 369 135.0639 908 52 136.0748 3824 221 137.078 480 27 150.0542 1548 89 152.0685 324 18 156.0114 740 42 158.0007 1416 82 162.065 1424 82 176.0118 1212 70 185.0808 552 32 198.0212 15268 885 199.0244 1692 98 200.0176 812 47 227.0919 3332 193 228.0953 652 37 293.0702 17232 999 //