MassBank Record: AU201002



 N4-Acetylsulfathiazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU201002
RECORD_TITLE: N4-Acetylsulfathiazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.04
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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 4.1 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$FOCUSED_ION: BASE_PEAK 150.1114 MS$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$SPLASH: splash10-0002-0920000000-3a091a39d9632c654d8b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 133.0847 C4H11N3O2+ 1 133.0846 0.75 134.0594 C8H8NO+ 2 134.0600 -4.77 135.0613 C7[13]CH8NO+ 1 135.0632 14.07 136.0744 C8H10NO+ 1 136.0757 -9.27 150.0541 C8H8NO2+ 1 150.055 -5.9 156.0094 C9H2NO2+ 2 156.008 8.79 162.064 C8H8N3O+ 1 162.0662 -13.69 182.0266 C8H8NO2S+ 2 182.027 -2.42 198.0209 C8H8NO3S+ 3 198.0219 -5.02 199.0243 C7[13]CH8NO3S+ 1 199.0258 -7.8 200.0164 C11H6NOS+ 4 200.0165 -0.22 232.0532 C11H10N3OS+ 1 232.0539 -2.91 298.0307 C11H12N3O3S2+ 1 298.0315 -2.63 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 133.0847 520 29 134.0594 4624 261 135.0613 312 17 136.0744 324 18 150.0541 1180 66 156.0094 756 42 162.064 1128 63 182.0266 628 35 198.0209 17684 999 199.0243 1348 76 200.0164 632 35 232.0532 352 19 298.0307 6680 377 //

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