MassBank Record: AU101851

Home Search Record Index Data Privacy Imprint


Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU101851
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2016.02.27
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1018

CH$NAME: Sulfamethoxazole CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H11N3O3S CH$EXACT_MASS: 253.0521122 CH$SMILES: CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CH$LINK: CAS 723-46-6 CH$LINK: CHEBI 9332 CH$LINK: PUBCHEM CID:5329 CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5138 CH$LINK: COMPTOX DTXSID8026064
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.276 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 252.0522 MS$FOCUSED_ION: PRECURSOR_M/Z 252.0448 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0a4i-0940000000-88c5b1ef2f503737ca9a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 156.0178 C8H2N3O- 1 156.0203 -16.52 252.0506 C10H10N3O3S- 1 252.0448 22.77 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 156.0178 880 999 252.0506 436 494 //