MassBank Record: EA018110



 Sulfamethazine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA018110
RECORD_TITLE: Sulfamethazine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 181

CH$NAME: Sulfamethazine CH$NAME: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide CH$NAME: 4-amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H14N4O2S CH$EXACT_MASS: 278.0837 CH$SMILES: c1(S(Nc2nc(cc(n2)C)C)(=O)=O)ccc(N)cc1 CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: KEGG D02436 CH$LINK: PUBCHEM CID:5327 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5136
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.0918 MS$FOCUSED_ION: PRECURSOR_M/Z 279.091 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0abi-1910000000-2364d173d7cd8dae0c76 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -0.87 68.0494 C4H6N+ 1 68.0495 -1.26 92.0495 C6H6N+ 1 92.0495 0.16 93.0574 C6H7N+ 1 93.0573 0.96 108.0444 C6H6NO+ 1 108.0444 0.46 122.0712 C6H8N3+ 1 122.0713 -0.36 123.0793 C6H9N3+ 1 123.0791 1.55 124.087 C6H10N3+ 1 124.0869 0.45 149.0234 C8H5O3+ 2 149.0233 0.33 156.0114 C6H6NO2S+ 1 156.0114 0.15 186.0332 C6H8N3O2S+ 1 186.0332 0.14 204.0438 C12H4N4+ 1 204.043 3.54 213.1135 C12H13N4+ 1 213.1135 0.27 279.0913 C12H15N4O2S+ 1 279.091 0.92 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 65.0385 7666.1 41 68.0494 6151.2 33 92.0495 53786.6 294 93.0574 2004.2 10 108.0444 119210.7 653 122.0712 7912.9 43 123.0793 4441.5 24 124.087 182367 999 149.0234 10960.6 60 156.0114 118712.8 650 186.0332 145442.4 796 204.0438 60218.8 329 213.1135 28763.2 157 279.0913 31568.2 172 //