MassBank Record: EA018104



 Sulfamethazine; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA018104
RECORD_TITLE: Sulfamethazine; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$SPLASH: splash10-0abi-1910000000-5d3d9cc74470d1da9673 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0387 C5H5+ 1 65.0386 1.13 68.0495 C4H6N+ 1 68.0495 0.51 92.0495 C6H6N+ 1 92.0495 -0.17 93.0574 C6H7N+ 1 93.0573 1.18 95.0602 C5H7N2+ 1 95.0604 -2.05 108.0443 C6H6NO+ 1 108.0444 -0.37 122.0714 C6H8N3+ 1 122.0713 1.44 123.0789 C6H9N3+ 1 123.0791 -2.02 124.0869 C6H10N3+ 1 124.0869 -0.03 149.0234 C8H5O3+ 2 149.0233 0.47 156.0113 C6H6NO2S+ 1 156.0114 -0.29 186.033 C6H8N3O2S+ 1 186.0332 -0.77 204.0436 C12H4N4+ 1 204.043 2.9 213.1137 C12H13N4+ 1 213.1135 0.83 279.091 C12H15N4O2S+ 1 279.091 -0.05 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 65.0387 13116.2 39 68.0495 18097.5 55 92.0495 103551.4 314 93.0574 5847 17 95.0602 6955.1 21 108.0443 216062.6 656 122.0714 11235.6 34 123.0789 7888.9 23 124.0869 328701.3 999 149.0234 13378 40 156.0113 228145 693 186.033 271026.7 823 204.0436 114114.6 346 213.1137 53399.8 162 279.091 54783.9 166 //