MassBank Record: TUE00671



 Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 10.0V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00671
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 10.0V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0V AC$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$SPLASH: splash10-0zfr-2970000000-6fea429d8717a3a0e019 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 65.0386 332 9 92.0494 4393 119 93.0573 3581 97 94.0649 796 22 99.0554 3296 89 107.0604 680 18 108.0443 4509 122 146.0709 886 24 147.0787 3799 103 148.0867 1350 37 156.0113 24812 671 160.0867 1891 51 188.0817 5397 146 190.0971 2205 60 194.0383 1277 35 236.0487 784 21 254.0595 36930 999 //