MassBank Record: AU100905

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Sulfadimethoxine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU100905
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; CE: 50 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.7 min AC$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 311.0805 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: splash10-0udl-0900000000-cf83e971f45b0faf66d2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 112.051 C4H6N3O+ 5 112.0505 4.03 123.0427 C5H5N3O+ 5 123.0427 0.17 124.0502 C5H6N3O+ 4 124.0505 -2.46 126.0287 C4H4N3O2+ 4 126.0298 -9.08 126.0666 C5H8N3O+ 5 126.0662 3.03 127.0491 C5H7N2O2+ 4 127.0502 -8.35 132.0559 C7H6N3+ 6 132.0556 2.43 133.0628 C7H7N3+ 5 133.0634 -4.63 138.0293 C5H4N3O2+ 6 138.0298 -3.59 140.045 C5H6N3O2+ 6 140.0455 -3.05 141.0521 C5H7N3O2+ 5 141.0533 -8.07 142.0539 C3H12NO3S+ 6 142.0532 4.68 154.0606 C6H8N3O2+ 6 154.0611 -3.14 156.0102 C4H4N4OS+ 5 156.01 1.21 156.0405 C5H6N3O3+ 8 156.0404 0.89 156.0769 C6H10N3O2+ 5 156.0768 0.95 157.0629 C9H7N3+ 6 157.0634 -3.26 160.0507 C8H6N3O+ 6 160.0505 0.86 178.0613 C8H8N3O2+ 5 178.0611 0.83 184.0741 C10H8N4+ 7 184.0743 -1.23 201.0768 C10H9N4O+ 7 201.0771 -1.58 212.0705 C5H14N3O4S+ 5 212.07 2.57 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 112.051 456 52 123.0427 676 77 124.0502 560 64 126.0287 508 58 126.0666 544 62 127.0491 344 39 132.0559 828 95 133.0628 444 51 138.0293 920 105 140.045 3980 457 141.0521 4068 467 142.0539 332 38 154.0606 8696 999 156.0102 320 36 156.0405 456 52 156.0769 1492 171 157.0629 512 58 160.0507 340 39 178.0613 820 94 184.0741 412 47 201.0768 784 90 212.0705 660 75 //