MassBank Record: AU100904

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Sulfadimethoxine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU100904
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, 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 1009

CH$NAME: Sulfadimethoxine CH$NAME: 4-amino-n-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H14N4O4S CH$EXACT_MASS: 310.0735759 CH$SMILES: COc1cc(nc(n1)OC)NS(=O)(=O)c2ccc(cc2)N CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: CHEBI 32161 CH$LINK: PUBCHEM CID:5323 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5132 CH$LINK: COMPTOX DTXSID1023607
AC$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 40 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$CHROMATOGRAPHY: RETENTION_TIME 4.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 311.0808 MS$FOCUSED_ION: PRECURSOR_M/Z 311.0809 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-0k96-0910000000-24de656de5a8714caacb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 112.0515 C6H8O2+ 5 112.0519 -3.77 123.0436 C7H7O2+ 5 123.0441 -3.68 124.0205 C6H6NS+ 5 124.0215 -8.32 124.0508 C5H6N3O+ 5 124.0505 2.33 126.0666 C5H8N3O+ 5 126.0662 3.17 127.0502 C5H7N2O2+ 4 127.0502 0 132.0558 C7H6N3+ 6 132.0556 1.07 138.0295 C5H4N3O2+ 6 138.0298 -2.22 140.045 C5H6N3O2+ 6 140.0455 -3.12 141.0524 C5H7N3O2+ 6 141.0533 -6.45 142.058 C6H10N2S+ 5 142.0559 14.8 154.0604 C6H8N3O2+ 6 154.0611 -4.52 155.0634 C5[13]CH8N3O2+ 1 155.065 -10.63 156.0104 C4H4N4OS+ 6 156.01 2.28 156.0407 C5H6N3O3+ 8 156.0404 2.21 156.0761 C6H10N3O2+ 5 156.0768 -4.38 157.0639 C3H13N2O3S+ 6 157.0641 -1.68 160.049 C5H8N2O4+ 7 160.0479 7.07 178.0597 C8H8N3O2+ 6 178.0611 -7.93 201.077 C10H9N4O+ 7 201.0771 -0.53 202.0789 C8H14N2O2S+ 6 202.0771 9.06 212.0697 C5H14N3O4S+ 6 212.07 -1.24 213.0728 C8H11N3O4+ 7 213.0744 -7.34 229.0713 C11H9N4O2+ 5 229.072 -3.25 230.0797 C11H10N4O2+ 4 230.0798 -0.68 231.0852 C11H11N4O2+ 5 231.0877 -10.42 245.1026 C12H13N4O2+ 1 245.1033 -2.67 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 112.0515 384 21 123.0436 396 21 124.0205 344 18 124.0508 392 21 126.0666 1052 57 127.0502 368 20 132.0558 356 19 138.0295 888 48 140.045 14100 777 141.0524 7068 389 142.058 444 24 154.0604 18128 999 155.0634 976 53 156.0104 3644 200 156.0407 768 42 156.0761 9924 546 157.0639 328 18 160.049 360 19 178.0597 620 34 201.077 1500 82 202.0789 324 17 212.0697 2740 150 213.0728 468 25 229.0713 400 22 230.0797 1164 64 231.0852 348 19 245.1026 348 19 //