MassBank Record: AU201202

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N4-Acetylsulfamethazine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU201202
RECORD_TITLE: N4-Acetylsulfamethazine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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 4.5 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$FOCUSED_ION: BASE_PEAK 321.1009 MS$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$SPLASH: splash10-00di-0329000000-5e36f61e39632a45b78f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.0637 C8H8N+ 1 118.0651 -11.8 122.0709 C6H8N3+ 4 122.0713 -3.37 123.0784 C6H9N3+ 4 123.0791 -5.34 124.086 C6H10N3+ 4 124.0869 -7.52 125.0893 C4H15NOS+ 1 125.0869 19.16 134.0594 C8H8NO+ 1 134.06 -5 136.0749 C8H10NO+ 1 136.0757 -6.2 150.0541 C6H6N4O+ 3 150.0536 3.11 156.011 C6H6NO2S+ 3 156.0114 -2.67 162.0653 C8H8N3O+ 2 162.0662 -5.45 186.0314 C11H6O3+ 5 186.0311 1.51 198.0205 C6H6N4O2S+ 5 198.0206 -0.36 200.0178 C11H6NOS+ 3 200.0165 6.49 204.0429 C12H4N4+ 5 204.043 -0.55 205.045 C11[13]CH4N4+ 1 205.047 -9.68 206.0415 C11H10O2S+ 3 206.0396 9.2 255.1232 C14H15N4O+ 1 255.124 -3.2 256.1264 C13[13]CH15N4O 1 256.1269 -1.95 321.1014 C14H17N4O3S+ 1 321.1016 -0.59 322.1037 C13[13]CH17N4O3S+ 1 322.1043 -1.86 323.1013 C14H17N4O3[34]S+ 1 323.1004 2.79 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 118.0637 1164 18 122.0709 324 5 123.0784 684 10 124.086 6092 94 125.0893 556 8 134.0594 3420 53 136.0749 1560 24 150.0541 868 13 156.011 436 6 162.0653 908 14 186.0314 3472 54 198.0205 9464 147 200.0178 500 7 204.0429 15584 242 205.045 1296 20 206.0415 764 11 255.1232 5292 82 256.1264 660 10 321.1014 64160 999 322.1037 9864 153 323.1013 3244 51 //