MassBank Record: AU201001

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N4-Acetylsulfathiazole; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU201001
RECORD_TITLE: N4-Acetylsulfathiazole; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.06
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 2010

CH$NAME: N4-Acetylsulfathiazole CH$NAME: Acetylsulfathiazole CH$NAME: N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H11N3O3S2 CH$EXACT_MASS: 297.0241832 CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 CH$IUPAC: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15) CH$LINK: CAS 127-76-4 CH$LINK: CHEBI 83459 CH$LINK: PUBCHEM CID:67183 CH$LINK: INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 60527 CH$LINK: COMPTOX DTXSID40891439
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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 4.2 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$FOCUSED_ION: BASE_PEAK 150.1118 MS$FOCUSED_ION: PRECURSOR_M/Z 298.0315 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$SPLASH: splash10-0002-0090000000-e6af6f72901a8b12ce83 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 134.0594 C8H8NO+ 2 134.0600 -4.77 150.0524 C8H8NO2+ 2 150.055 -16.88 198.0218 C8H8NO3S+ 4 198.0219 -0.74 199.0242 C7[13]C1H8NO3S+ 5 199.0248 -2.96 298.0319 C11H12N3O3S2+ 1 298.0315 1.4 299.0345 C10[13]CH12N3O3S2+ 1 299.034 1.67 300.0271 C11H12N3O3[34]S[32]S+ 1 300.0286 -5 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 134.0594 340 5 150.0524 364 6 198.0218 4880 85 199.0242 524 9 298.0319 56740 999 299.0345 8624 152 300.0271 5432 96 //