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N4-Acetylsulfadimethoxine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU201105
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.03
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 2011

CH$NAME: N4-Acetylsulfadimethoxine CH$NAME: N(4)-Acetylsulfadimethoxine CH$NAME: N-[4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]phenyl]acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H16N4O5S CH$EXACT_MASS: 352.0841406 CH$SMILES: COC1=CC(OC)=NC(NS(=O)(=O)C2=CC=C(NC(C)=O)C=C2)=N1 CH$IUPAC: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18) CH$LINK: CAS 24341-30-8 CH$LINK: CHEBI 83456 CH$LINK: PUBCHEM CID:168167 CH$LINK: INCHIKEY DQWIIKBKAIPUPY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 147099 CH$LINK: COMPTOX DTXSID90891444
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 6.0 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$FOCUSED_ION: BASE_PEAK 242.2836 MS$FOCUSED_ION: PRECURSOR_M/Z 353.0914 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$SPLASH: splash10-0udi-0900000000-3c3bc99dbf46ffdb9796 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 124.0484 C2H8N2O4+ 2 124.0479 4.63 125.0572 C5H7N3O+ 2 125.0584 -9.27 126.065 C5H8N3O+ 3 126.0662 -9.33 127.0495 C5H7N2O2+ 2 127.0502 -5.29 134.059 C6H6N4+ 5 134.0587 2.24 135.0619 C3H9N3O3+ 1 135.0638 -14.68 139.0372 C5H5N3O2+ 3 139.0376 -2.81 140.0438 C2H8N2O5+ 2 140.0428 7.59 141.0525 C5H7N3O2+ 3 141.0533 -5.4 145.0626 C8H7N3+ 4 145.0634 -5.51 154.0601 C6H8N3O2+ 4 154.0611 -6.47 156.0751 C3H12N2O5+ 4 156.0741 6.52 157.0459 C5H7N3O3+ 2 157.0482 -14.61 164.0711 C3H16O5S+ 7 164.0713 -1.38 172.051 C3H12N2O4S+ 5 172.0512 -1.46 172.0739 C9H8N4+ 6 172.0743 -2.89 173.0573 C9H7N3O+ 4 173.0584 -6.1 174.0601 C7H12NO2S+ 3 174.0583 10.11 215.0666 C8H11N2O5+ 5 215.0662 1.72 229.0736 C10H15NO3S+ 6 229.0767 -13.69 229.0807 C10H15NO3S+ 4 229.0767 17.26 230.0795 C11H10N4O2+ 6 230.0798 -1.54 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 124.0484 356 22 125.0572 2816 179 126.065 2128 135 127.0495 1016 64 134.059 4684 297 135.0619 444 28 139.0372 468 29 140.0438 1096 69 141.0525 1416 90 145.0626 444 28 154.0601 15708 999 156.0751 4544 288 157.0459 548 34 164.0711 352 22 172.051 492 31 172.0739 372 23 173.0573 4244 269 174.0601 504 32 215.0666 552 35 229.0736 348 22 229.0807 312 19 230.0795 660 41 //