MassBank Record: AU100805



 Sulfamethazine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU100805
RECORD_TITLE: Sulfamethazine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 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$FOCUSED_ION: BASE_PEAK 279.0909 MS$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$SPLASH: splash10-00di-0900000000-127b8b6e862f77ce8c13 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 108.0453 C6H6NO+ 4 108.0444 8.63 122.0703 C6H8N3+ 2 122.0713 -7.66 123.078 C6H9N3+ 2 123.0791 -9.04 124.0859 C6H10N3+ 2 124.0869 -8.33 125.0891 C5[13]CH10N3+ 1 125.0908 -13.42 149.0231 C6H3N3O2+ 3 149.022 7.81 154.0639 C3H12N3O2S+ 3 154.0645 -4.02 155.0605 C10H7N2+ 3 155.0604 0.72 155.0714 C3H13N3O2S+ 3 155.0723 -6.01 156.01 C4H4N4OS+ 4 156.01 -0.36 169.0745 C3H13N4O2S+ 3 169.0754 -5.02 171.0781 C10H9N3+ 2 171.0791 -5.66 172.0869 C10H10N3+ 3 172.0869 -0.33 181.0634 C11H7N3+ 2 181.0634 -0.18 186.1022 C11H12N3+ 1 186.1026 -2.02 195.0786 C12H9N3+ 2 195.0791 -2.34 196.0859 C12H10N3+ 2 196.0869 -5.02 197.0856 C8H13N4S+ 3 197.0855 0.42 198.0886 C11H10N4+ 1 198.09 -7.21 199.0904 C9H15N2OS+ 2 199.09 2.18 204.0438 C12H4N4+ 3 204.043 3.82 212.1048 C12H12N4+ 1 212.1056 -3.84 213.1122 C12H13N4+ 1 213.1135 -6.08 214.1153 C7H14N6O2+ 1 214.1173 -9.02 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 108.0453 624 17 122.0703 988 28 123.078 984 27 124.0859 35236 999 125.0891 2784 78 149.0231 572 16 154.0639 744 21 155.0605 868 24 155.0714 948 26 156.01 956 27 169.0745 520 14 171.0781 548 15 172.0869 448 12 181.0634 328 9 186.1022 364 10 195.0786 548 15 196.0859 2688 76 197.0856 1364 38 198.0886 2080 58 199.0904 352 9 204.0438 924 26 212.1048 820 23 213.1122 3292 93 214.1153 608 17 //

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