MassBank Record: EA018105



 Sulfamethazine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA018105
RECORD_TITLE: Sulfamethazine; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0abc-3900000000-10a72542fb3fce7c8e67 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 -0.41 68.0495 C4H6N+ 1 68.0495 0.06 78.0335 C5H4N+ 1 78.0338 -4.43 81.0447 C4H5N2+ 1 81.0447 -0.3 92.0495 C6H6N+ 1 92.0495 -0.06 93.0574 C6H7N+ 1 93.0573 1.5 95.0603 C5H7N2+ 1 95.0604 -0.57 96.0446 C5H6NO+ 1 96.0444 2.08 108.0444 C6H6NO+ 1 108.0444 0.09 110.0602 C6H8NO+ 1 110.06 1.54 122.0713 C6H8N3+ 1 122.0713 0.54 123.0792 C6H9N3+ 1 123.0791 0.74 124.0869 C6H10N3+ 1 124.0869 0.13 149.0233 C8H5O3+ 2 149.0233 -0.2 156.0113 C6H6NO2S+ 1 156.0114 -0.42 186.0333 C6H8N3O2S+ 1 186.0332 0.41 204.0437 C12H4N4+ 1 204.043 3.1 213.1133 C12H13N4+ 1 213.1135 -0.86 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 65.0386 38115 117 68.0495 29471.9 90 78.0335 2901 8 81.0447 6628.4 20 92.0495 172422.4 530 93.0574 10754.2 33 95.0603 28828.3 88 96.0446 4295.7 13 108.0444 263917 812 110.0602 10372.8 31 122.0713 21214.7 65 123.0792 14317.5 44 124.0869 324526.7 999 149.0233 10040.6 30 156.0113 75792.2 233 186.0333 91303.3 281 204.0437 32794.1 100 213.1133 39179.1 120 //