MassBank Record: AU201103

Home Search Record Index Data Privacy Imprint


N4-Acetylsulfadimethoxine; 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: AU201103
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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 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$FOCUSED_ION: BASE_PEAK 242.2834 MS$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$SPLASH: splash10-0pb9-0921000000-8a20f240ec66ee51524b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 125.0572 C5H7N3O+ 3 125.0584 -8.93 126.0651 C5H8N3O+ 3 126.0662 -8.73 127.0494 C5H7N2O2+ 2 127.0502 -6.54 134.0588 C6H6N4+ 5 134.0587 0.67 135.0623 C3H9N3O3+ 1 135.0638 -11.58 136.0736 C5H12O4+ 5 136.073 4.32 140.0451 C5H6N3O2+ 3 140.0455 -2.47 148.0746 C7H8N4+ 6 148.0743 1.8 150.0541 H12N3O4S+ 6 150.0543 -1.68 154.0598 C3H10N2O5+ 4 154.0584 8.68 155.0676 C6H9N3O2+ 4 155.0689 -8.27 156.0093 C3H8O5S+ 6 156.0087 3.65 156.0755 C6H10N3O2+ 4 156.0768 -7.86 157.0472 C5H7N3O3+ 2 157.0482 -6.45 157.078 C4H15NO3S+ 4 157.0767 7.9 159.0556 C9H7N2O+ 5 159.0553 1.96 162.0644 C5H10N2O4+ 4 162.0635 5.35 164.069 C7H8N4O+ 6 164.0693 -1.8 170.0547 C6H8N3O3+ 2 170.056 -7.81 173.0585 C9H7N3O+ 5 173.0584 0.64 176.0821 C9H10N3O+ 5 176.0818 1.73 198.0208 C6H6N4O2S+ 7 198.0206 1.15 212.0355 C7H8N4O2S+ 5 212.0362 -3.42 215.0692 C11H9N3O2+ 5 215.0689 1.41 218.0221 C12H2N4O+ 7 218.0223 -1.05 230.0778 C8H12N3O5+ 6 230.0771 2.72 236.0322 C12H4N4O2+ 6 236.0329 -2.85 245.1028 C12H13N4O2+ 5 245.1033 -2.25 257.1012 C10H15N3O5+ 3 257.1006 2.13 272.0879 C13H12N4O3+ 3 272.0904 -9.33 287.1137 C14H15N4O3+ 1 287.1139 -0.7 288.1167 C13[13]CH15N4O3+ 1 288.1167 0 321.0671 C13H13N4O4S+ 1 321.0652 5.96 353.0908 C14H17N4O5S+ 1 353.0914 -1.61 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 125.0572 1376 105 126.0651 1224 93 127.0494 944 72 134.0588 10248 784 135.0623 1204 92 136.0736 312 23 140.0451 676 51 148.0746 764 58 150.0541 1284 98 154.0598 8400 643 155.0676 10736 821 156.0093 1052 80 156.0755 13048 999 157.0472 384 29 157.078 972 74 159.0556 456 34 162.0644 1400 107 164.069 1236 94 170.0547 688 52 173.0585 408 31 176.0821 360 27 198.0208 8176 625 212.0355 864 66 215.0692 1284 98 218.0221 2904 222 230.0778 528 40 236.0322 668 51 245.1028 880 67 257.1012 792 60 272.0879 600 45 287.1137 6024 461 288.1167 1336 102 321.0671 1268 97 353.0908 9240 707 //