MassBank Record: AU201405

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N4-Acetyl-Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU201405
RECORD_TITLE: N4-Acetyl-Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 50 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 2014

CH$NAME: N4-Acetyl-Sulfamethoxazole CH$NAME: N4-Acetylsulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H13N3O4S CH$EXACT_MASS: 295.0626769 CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1 CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) CH$LINK: CAS 21312-10-7 CH$LINK: CHEBI 31169 CH$LINK: KEGG D01601 CH$LINK: PUBCHEM CID:65280 CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 58771 CH$LINK: COMPTOX DTXSID8049044
AC$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 50 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$CHROMATOGRAPHY: RETENTION_TIME 5.1 min AC$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 296.0696 MS$FOCUSED_ION: PRECURSOR_M/Z 296.07 MS$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: splash10-001j-0900000000-9c81e37f34949cbc56ad PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 131.0601 C8H7N2+ 3 131.0604 -2.09 134.0591 C8H8NO+ 1 134.06 -7.2 135.0619 C3H9N3O3+ 1 135.0638 -14.59 146.0705 C8H8N3+ 4 146.0713 -5.15 147.0775 C5H11N2O3+ 3 147.0764 7.63 160.0851 C6H12N2O3+ 3 160.0842 5.34 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 131.0601 660 303 134.0591 2176 999 135.0619 316 145 146.0705 1476 677 147.0775 1036 475 160.0851 1064 488 //