MassBank Record: AU101802

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Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU101802
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.07
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 1018

CH$NAME: Sulfamethoxazole CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H11N3O3S CH$EXACT_MASS: 253.0521122 CH$SMILES: CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CH$LINK: CAS 723-46-6 CH$LINK: CHEBI 9332 CH$LINK: KEGG D00447 CH$LINK: PUBCHEM CID:5329 CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5138 CH$LINK: COMPTOX DTXSID8026064
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 4.5 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$FOCUSED_ION: BASE_PEAK 254.0589 MS$FOCUSED_ION: PRECURSOR_M/Z 254.0594 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$SPLASH: splash10-0a4i-0910000000-44dbcbdfb3ce5df0ba57 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 108.0448 C6H6NO+ 1 108.0444 3.36 132.0668 C5H10NO3+ 2 132.0655 10.05 146.07 C8H8N3+ 3 146.0713 -8.54 147.0777 C5H11N2O3+ 3 147.0764 8.45 148.085 C5H12N2O3+ 3 148.0842 4.82 156.0101 C6H6NO2S+ 2 156.0114 -8.36 157.0131 C10H5S+ 2 157.0106 15.51 158.0062 C9H4NS+ 2 158.0059 1.73 160.0855 C6H12N2O3+ 2 160.0842 7.55 160.9998 C7HN2O3+ 2 160.9982 10.31 161.0891 C4H11N5O2+ 1 161.0907 -10.3 176.0263 C5H8N2O3S+ 3 176.025 7.24 188.0806 C10H10N3O+ 1 188.0818 -6.78 189.0835 C5H11N5O3+ 1 189.0856 -11.42 190.0963 C10H12N3O+ 1 190.0975 -6.26 194.0372 C8H8N3OS+ 2 194.0383 -5.45 254.0589 C10H12N3O3S+ 1 254.0594 -1.93 255.0601 C9H11N4O3S+ 1 255.0546 21.32 256.0537 C10H12N2O4S+ 2 256.0512 9.76 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 108.0448 584 5 132.0668 864 7 146.07 4976 43 147.0777 13372 117 148.085 3516 31 156.0101 113212 999 157.0131 8032 70 158.0062 4900 43 160.0855 13404 118 160.9998 1620 14 161.0891 1200 10 176.0263 1260 11 188.0806 11560 102 189.0835 1420 12 190.0963 3068 27 194.0372 2164 19 254.0589 21824 192 255.0601 2668 23 256.0537 964 8 //