MassBank Record: EA018111



 Sulfamethazine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA018111
RECORD_TITLE: Sulfamethazine; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0abc-3900000000-330131b76908d2b6ec6d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 -0.1 68.0495 C4H6N+ 1 68.0495 -0.08 80.0494 C5H6N+ 1 80.0495 -0.32 81.0448 C4H5N2+ 1 81.0447 1.05 92.0495 C6H6N+ 1 92.0495 0.05 93.0574 C6H7N+ 1 93.0573 1.28 95.0604 C5H7N2+ 1 95.0604 -0.15 96.0446 C5H6NO+ 1 96.0444 1.87 108.0444 C6H6NO+ 1 108.0444 0.28 110.0601 C6H8NO+ 1 110.06 0.91 122.0713 C6H8N3+ 1 122.0713 0.46 123.0791 C6H9N3+ 1 123.0791 0.25 124.0869 C6H10N3+ 1 124.0869 0.13 149.0232 C8H5O3+ 1 149.0233 -0.74 156.0114 C6H6NO2S+ 1 156.0114 0.35 186.0332 C6H8N3O2S+ 1 186.0332 0.09 204.0438 C12H4N4+ 1 204.043 3.54 213.1134 C12H13N4+ 1 213.1135 -0.34 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 65.0386 20842.8 129 68.0495 14313.6 88 80.0494 2016 12 81.0448 5092.8 31 92.0495 86063.9 534 93.0574 3205.2 19 95.0604 15935.5 98 96.0446 2839 17 108.0444 134248.7 833 110.0601 6953.8 43 122.0713 11643.7 72 123.0791 6924.8 42 124.0869 160918.5 999 149.0232 8288.9 51 156.0114 34813.4 216 186.0332 49468.6 307 204.0438 20775.4 128 213.1134 20278.5 125 //