MassBank Record: EA018106



 Sulfamethazine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA018106
RECORD_TITLE: Sulfamethazine; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-05fu-5900000000-0ad8b99c3c478536a01e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 -0.1 68.0495 C4H6N+ 1 68.0495 0.36 78.0337 C5H4N+ 1 78.0338 -1.74 80.0495 C5H6N+ 1 80.0495 0.8 81.0447 C4H5N2+ 1 81.0447 0.19 92.0495 C6H6N+ 1 92.0495 0.16 93.0573 C6H7N+ 1 93.0573 0.53 95.0604 C5H7N2+ 1 95.0604 0.06 96.068 C5H8N2+ 1 96.0682 -1.97 107.0601 C6H7N2+ 1 107.0604 -2.1 108.0444 C6H6NO+ 1 108.0444 -0.09 110.0602 C6H8NO+ 1 110.06 1.18 122.071 C6H8N3+ 1 122.0713 -2.32 123.0787 C6H9N3+ 1 123.0791 -3.48 124.0869 C6H10N3+ 1 124.0869 -0.11 125.0709 C6H9N2O+ 1 125.0709 -0.23 149.0239 CH5N6OS+ 2 149.024 -0.65 156.0111 C6H6NO2S+ 1 156.0114 -1.77 186.0336 C6H8N3O2S+ 1 186.0332 2.08 213.1133 C12H13N4+ 1 213.1135 -0.72 279.0924 C12H15N4O2S+ 1 279.091 4.83 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 65.0386 71796.7 288 68.0495 21758.5 87 78.0337 3169.2 12 80.0495 10832.3 43 81.0447 10221.2 41 92.0495 188161.9 754 93.0573 10573.1 42 95.0604 32087.9 128 96.068 6445.7 25 107.0601 5999.7 24 108.0444 210120.1 843 110.0602 16618.3 66 122.071 11871.7 47 123.0787 6783.3 27 124.0869 248974.9 999 125.0709 13318.8 53 149.0239 6396.5 25 156.0111 7990.7 32 186.0336 17085.4 68 213.1133 14487.9 58 279.0924 6500.1 26 //