MassBank Record: AU100803

Home Search Record Index Data Privacy Imprint


Sulfamethazine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU100803
RECORD_TITLE: Sulfamethazine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.06
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 1008

CH$NAME: Sulfamethazine CH$NAME: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H14N4O2S CH$EXACT_MASS: 278.0837467 CH$SMILES: CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: CHEBI 102265 CH$LINK: KEGG D02436 CH$LINK: PUBCHEM CID:5327 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5136 CH$LINK: COMPTOX DTXSID6021290
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 4.2 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$FOCUSED_ION: BASE_PEAK 279.0908 MS$FOCUSED_ION: PRECURSOR_M/Z 279.091 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$SPLASH: splash10-0kmi-0950000000-9e91e580b580594989a0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 108.0441 C6H6NO+ 3 108.0444 -2.72 122.0704 C6H8N3+ 2 122.0713 -7.25 123.0781 C6H9N3+ 2 123.0791 -7.87 124.0861 C6H10N3+ 2 124.0869 -6.64 125.0889 C5[13]CH10N3+ 1 125.0908 -15.16 149.0221 C6H3N3O2+ 2 149.022 1.05 156.0106 C4H4N4OS+ 3 156.01 3.44 158.0064 C6H6NO2[34]S+ 1 158.0077 -8.41 186.0323 C6H8N3O2S+ 2 186.0332 -4.83 187.0355 C5[13]CH8N3O2S+ 1 187.0371 -8.35 196.0858 C12H10N3+ 2 196.0869 -5.57 204.0429 C12H4N4+ 2 204.043 -0.96 205.0455 C11[13]CH4N4+ 1 205.047 -6.9 213.1123 C12H13N4+ 1 213.1135 -5.62 214.1155 C7H14N6O2+ 1 214.1173 -8.15 215.1283 C12H15N4+ 1 215.1291 -3.69 279.0903 C12H15N4O2S+ 1 279.091 -2.67 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 108.0441 1656 12 122.0704 8540 66 123.0781 2796 21 124.0861 128792 999 125.0889 7848 60 149.0221 1788 13 156.0106 64452 499 158.0064 2080 16 186.0323 19472 151 187.0355 1704 13 196.0858 1572 12 204.0429 91396 708 205.0455 6352 49 213.1123 29120 225 214.1155 3868 30 215.1283 1036 8 279.0903 4612 35 //