MassBank Record: AU201403

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N4-Acetyl-Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU201403
RECORD_TITLE: N4-Acetyl-Sulfamethoxazole; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.1 min AC$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 296.0694 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-dfa2b385ed090efc32f2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 132.0674 C8H8N2+ 3 132.0682 -6.13 134.0591 C8H8NO+ 1 134.06 -7.2 140.0148 C3H8O4S+ 4 140.0138 7.41 146.0706 C8H8N3+ 4 146.0713 -4.34 147.0784 C8H9N3+ 3 147.0791 -5.04 148.0842 C5H12N2O3+ 2 148.0842 -0.6 150.0535 C8H8NO2+ 1 150.055 -9.6 150.0785 C8H10N2O+ 2 150.0788 -1.47 156.0103 C6H6NO2S+ 3 156.0114 -6.98 160.086 C9H10N3+ 3 160.0869 -5.9 161.0006 C4H5N2O3S+ 3 161.0015 -5.77 161.0879 CH13N4O5+ 3 161.088 -0.6 162.0652 C8H8N3O+ 4 162.0662 -6.03 163.0675 C6H13NO2S+ 1 163.0662 8.05 176.0258 C5H8N2O3S+ 4 176.025 4.22 188.0804 C7H12N2O4+ 3 188.0792 6.68 189.086 C7H13N2O4+ 2 189.087 -5.15 190.0962 C10H12N3O+ 3 190.0975 -6.61 194.0369 C5H10N2O4S+ 4 194.0356 6.79 195.0393 C8H7N2O4+ 2 195.04 -3.87 198.0207 C8H8NO3S+ 3 198.0219 -6.25 199.0239 C11H5NO3+ 2 199.0264 -12.31 200.0182 C11H6NOS+ 2 200.0165 8.79 201.0651 C11H9N2O2+ 1 201.0659 -3.55 296.0717 C12H14N3O4S+ 1 296.07 5.84 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 132.0674 472 23 134.0591 20144 999 140.0148 344 17 146.0706 2360 117 147.0784 2556 126 148.0842 696 34 150.0535 1216 60 150.0785 316 15 156.0103 2888 143 160.086 5000 247 161.0006 424 21 161.0879 700 34 162.0652 1788 88 163.0675 372 18 176.0258 1140 56 188.0804 2732 135 189.086 1020 50 190.0962 888 44 194.0369 1380 68 195.0393 336 16 198.0207 6436 319 199.0239 552 27 200.0182 372 18 201.0651 552 27 296.0717 504 24 //