MassBank Record: TUE00673



 Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00673
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE reference standard

CH$NAME: Sulfamethoxazole CH$COMPOUND_CLASS: N/A CH$FORMULA: C10H11N3O3S CH$EXACT_MASS: 253.05211 CH$SMILES: Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)N CH$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$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5138
AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000) AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
MS$FOCUSED_ION: PRECURSOR_M/Z 254.05939 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50 MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-00kf-9200000000-f766fcb18caedb6dc7b8 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 39.0223 554 19 44.0491 1823 61 53.0384 351 12 65.0387 24709 827 66.0336 311 10 66.0459 384 13 72.0444 605 20 80.0495 7093 237 92.0495 29842 999 93.0574 6146 206 94.0647 165 6 99.0553 1849 62 107.0602 823 28 108.0443 17186 575 131.0602 193 6 146.0712 942 32 147.0783 399 13 160.0876 254 9 //