MassBank Record: AU201402

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N4-Acetyl-Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU201402
RECORD_TITLE: N4-Acetyl-Sulfamethoxazole; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.1 min AC$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 296.0692 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: splash10-0002-0940000000-7aeaac18bb12eed8efc0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 134.0591 C8H8NO+ 1 134.06 -7.2 135.064 C3H9N3O3+ 2 135.0638 0.97 136.0747 C8H10NO+ 1 136.0757 -7.4 137.077 C3H11N3O3+ 2 137.0795 -18.48 146.07 C8H8N3+ 4 146.0713 -9.02 147.0778 C8H9N3+ 3 147.0791 -8.78 148.0857 C8H10N3+ 3 148.0869 -8.52 150.0535 C8H8NO2+ 1 150.055 -9.6 152.0695 C8H10NO2+ 2 152.0706 -7.3 156.0104 C6H6NO2S+ 3 156.0114 -6.22 160.0856 C9H10N3+ 3 160.0869 -8.15 160.9983 C7HN2O3+ 2 160.9982 0.97 162.0652 C8H8N3O+ 4 162.0662 -6.26 174.0195 C9H4NO3+ 3 174.0186 5.3 188.0807 C10H10N3O+ 3 188.0818 -5.84 190.0959 C7H14N2O4+ 3 190.0948 5.74 191.1001 C5H13N5O3+ 1 191.1013 -6.19 194.037 C8H8N3OS+ 4 194.0383 -6.58 195.0401 C8H7N2O4+ 3 195.04 0.17 198.0209 C8H8NO3S+ 3 198.0219 -5.19 199.0241 C7[13]CH8NO3S+ 1 199.0258 -8.71 200.0165 C11H6NOS+ 2 200.0165 0.1 202.0976 C11H12N3O+ 2 202.0975 0.52 214.0956 C9H14N2O4+ 2 214.0948 3.72 218.0365 C7H10N2O4S+ 4 218.0356 4.05 230.0932 C12H12N3O2+ 1 230.0924 3.45 232.1067 C12H14N3O2+ 1 232.1081 -5.88 236.0472 C10H10N3O2S+ 2 236.0488 -6.97 237.0515 C10H9N2O5+ 4 237.0506 3.63 254.0593 C10H12N3O3S+ 2 254.0594 -0.45 278.0611 C12H12N3O3S+ 1 278.0594 6.28 296.0696 C12H14N3O4S+ 1 296.07 -1.31 297.0714 C11[13]CH14N3O4S+ 1 297.0727 -4.38 298.066 C12H14N3O4[34]S+ 1 298.0685 -8.39 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 134.0591 9784 470 135.064 1204 57 136.0747 6108 293 137.077 664 31 146.07 1844 88 147.0778 1208 58 148.0857 648 31 150.0535 1692 81 152.0695 552 26 156.0104 1496 71 160.0856 3000 144 160.9983 764 36 162.0652 2120 101 174.0195 692 33 188.0807 9200 442 190.0959 3472 166 191.1001 556 26 194.037 4284 205 195.0401 372 17 198.0209 20776 999 199.0241 2104 101 200.0165 1388 66 202.0976 592 28 214.0956 720 34 218.0365 336 16 230.0932 972 46 232.1067 672 32 236.0472 2484 119 237.0515 500 24 254.0593 468 22 278.0611 320 15 296.0696 20556 988 297.0714 2900 139 298.066 828 39 //