MassBank Record: AU201102

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N4-Acetylsulfadimethoxine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU201102
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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$FOCUSED_ION: BASE_PEAK 242.2839 MS$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$SPLASH: splash10-0udi-0209000000-c42aee954c16170d4930 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 134.0598 C8H8NO+ 6 134.06 -2.07 154.0615 H14N2O5S+ 5 154.0618 -1.95 155.0681 C6H9N3O2+ 4 155.0689 -5.28 156.0087 C3H8O5S+ 6 156.0087 -0.08 156.0761 C6H10N3O2+ 4 156.0768 -4.4 157.0769 C4H15NO3S+ 4 157.0767 0.86 162.0659 C8H8N3O+ 4 162.0662 -1.63 198.0208 C6H6N4O2S+ 7 198.0206 0.9 199.026 C3H9N3O5S+ 7 199.0257 1.25 200.0166 C11H6NOS+ 5 200.0165 0.83 212.0368 C7H8N4O2S+ 6 212.0362 2.72 218.0236 C14H4NO2+ 8 218.0237 -0.24 257.1027 C13H13N4O2+ 4 257.1033 -2.35 287.115 C14H15N4O3+ 1 287.1139 3.79 288.1184 C13[13]CH15N4O3+ 1 288.1167 5.9 321.0657 C13H13N4O4S+ 1 321.0652 1.64 353.0916 C14H17N4O5S+ 1 353.0914 0.52 354.0941 C13[13]CH17N4O5S+ 1 354.0942 -0.28 355.0915 C14H17N4O5[34]S+ 1 355.0905 2.82 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 134.0598 1072 23 154.0615 828 18 155.0681 2404 52 156.0087 320 7 156.0761 4972 108 157.0769 496 10 162.0659 452 9 198.0208 4348 95 199.026 556 12 200.0166 360 7 212.0368 480 10 218.0236 1260 27 257.1027 404 8 287.115 2712 59 288.1184 500 10 321.0657 1072 23 353.0916 45612 999 354.0941 7320 160 355.0915 2444 54 //