MassBank Record: AU201205

Home Search Record Index Data Privacy Imprint


N4-Acetylsulfamethazine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU201205
RECORD_TITLE: N4-Acetylsulfamethazine; 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 2012

CH$NAME: N4-Acetylsulfamethazine CH$NAME: N-Acetyl Sulfamethazine CH$NAME: N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H16N4O3S CH$EXACT_MASS: 320.0943114 CH$SMILES: Cc1cc(nc(n1)NS(=O)(=O)c2ccc(cc2)/N=C(\C)/O)C CH$IUPAC: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18) CH$LINK: CAS 100-90-3 CH$LINK: CHEBI 83457 CH$LINK: PUBCHEM CID:66855 CH$LINK: INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 60219 CH$LINK: COMPTOX DTXSID50142848
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 4.4 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$FOCUSED_ION: BASE_PEAK 321.1013 MS$FOCUSED_ION: PRECURSOR_M/Z 321.1016 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$SPLASH: splash10-0230-0940000000-a34b7bf2ca53ed265393 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 122.0701 C6H8N3+ 3 122.0713 -9.66 123.0783 C6H9N3+ 4 123.0791 -6.65 124.0858 C6H10N3+ 4 124.0869 -9.08 134.059 C6H6N4+ 3 134.0587 2.35 135.0621 C5[13]CH6N4+ 1 135.0609 8.88 186.0333 C6H8N3O2S+ 5 186.0332 0.89 186.0994 C8H14N2O3+ 2 186.0999 -2.79 196.0862 C12H10N3+ 4 196.0869 -3.49 197.0935 C12H11N3+ 4 197.0947 -6.12 198.0891 C11H10N4+ 4 198.09 -4.61 204.0414 C9H6N3O3+ 4 204.0404 5.13 211.0952 C9H13N3O3+ 4 211.0951 0.32 212.1042 C9H14N3O3+ 3 212.103 5.65 213.1118 C9H15N3O3+ 3 213.1108 4.58 214.0968 C12H12N3O+ 3 214.0975 -3.23 214.115 C9H16N3O3+ 1 214.1186 -16.85 255.1243 C14H15N4O+ 1 255.124 0.94 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 122.0701 920 120 123.0783 2312 301 124.0858 7648 999 134.059 5976 780 135.0621 592 77 186.0333 336 43 186.0994 336 43 196.0862 1364 178 197.0935 480 62 198.0891 728 95 204.0414 880 114 211.0952 388 50 212.1042 2336 305 213.1118 4216 550 214.0968 720 94 214.115 536 70 255.1243 1064 138 //