MassBank Record: AU101804

Home Search Record Index Data Privacy Imprint


Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU101804
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.07
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 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: KEGG D00447 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 POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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$FOCUSED_ION: BASE_PEAK 254.0594 MS$FOCUSED_ION: PRECURSOR_M/Z 254.0594 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$SPLASH: splash10-052b-0900000000-ef143045595a430e870d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 108.044 C6H6NO+ 1 108.0444 -4.04 119.0586 C4H9NO3+ 2 119.0577 7.87 121.0744 C4H11NO3+ 2 121.0733 8.84 131.0598 C8H7N2+ 2 131.0604 -4.37 133.0706 C5H11NO3+ 1 133.0733 -20.83 143.0608 C9H7N2+ 3 143.0604 2.95 145.0614 C5H9N2O3+ 2 145.0608 4.51 146.0707 C8H8N3+ 3 146.0713 -4.25 147.0778 C8H9N3+ 3 147.0791 -8.56 156.011 C6H6NO2S+ 2 156.0114 -2.39 157.0131 C10H5S+ 2 157.0106 15.68 159.0773 C6H11N2O3+ 2 159.0764 5.32 160.0857 C9H10N3+ 2 160.0869 -7.44 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 108.044 508 174 119.0586 304 104 121.0744 360 124 131.0598 432 148 133.0706 380 130 143.0608 528 181 145.0614 372 128 146.0707 2536 873 147.0778 2016 694 156.011 2900 999 157.0131 344 118 159.0773 452 155 160.0857 2004 690 //