MassBank Record: EA018112



 Sulfamethazine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA018112
RECORD_TITLE: Sulfamethazine; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-05fu-6900000000-0437ddca2816d4b382ad PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.05 68.0494 C4H6N+ 1 68.0495 -0.38 80.0495 C5H6N+ 1 80.0495 0.18 81.0447 C4H5N2+ 1 81.0447 0.07 92.0495 C6H6N+ 1 92.0495 -0.06 93.0575 C6H7N+ 1 93.0573 1.82 95.0604 C5H7N2+ 1 95.0604 0.27 96.0683 C5H8N2+ 1 96.0682 1.04 107.0603 C6H7N2+ 1 107.0604 -0.23 108.0444 C6H6NO+ 1 108.0444 -0.09 110.06 C6H8NO+ 1 110.06 -0.46 122.0712 C6H8N3+ 1 122.0713 -1.01 123.0794 C6H9N3+ 1 123.0791 2.04 124.0869 C6H10N3+ 1 124.0869 0.05 125.0708 C6H9N2O+ 1 125.0709 -1.11 149.0235 C8H5O3+ 2 149.0233 1.47 156.011 C6H6NO2S+ 1 156.0114 -2.6 186.0337 C6H8N3O2S+ 1 186.0332 2.67 204.0428 C12H4N4+ 1 204.043 -1.02 213.1132 C12H13N4+ 1 213.1135 -1.47 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 65.0386 42536.4 320 68.0494 13200.7 99 80.0495 4701 35 81.0447 4398.5 33 92.0495 98204.1 740 93.0575 3875.2 29 95.0604 16275.9 122 96.0683 4173.8 31 107.0603 3839.4 28 108.0444 110294.6 831 110.06 6480.7 48 122.0712 4363.4 32 123.0794 4437.5 33 124.0869 132447.2 999 125.0708 4893.7 36 149.0235 5225.1 39 156.011 3234.8 24 186.0337 5526.1 41 204.0428 2051.5 15 213.1132 7277.8 54 //