MassBank Record: EA018113



 Sulfamethazine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA018113
RECORD_TITLE: Sulfamethazine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-0603-7900000000-71014d7adacf773403b4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.05 68.0495 C4H6N+ 1 68.0495 -0.08 80.0495 C5H6N+ 1 80.0495 -0.07 81.0447 C4H5N2+ 1 81.0447 0.19 82.0651 C5H8N+ 1 82.0651 -0.07 92.0495 C6H6N+ 1 92.0495 0.05 93.0572 C6H7N+ 1 93.0573 -0.87 95.0603 C5H7N2+ 1 95.0604 -0.26 96.0682 C5H8N2+ 1 96.0682 0.32 107.0604 C6H7N2+ 1 107.0604 -0.14 108.0444 C6H6NO+ 1 108.0444 -0.19 110.06 C6H8NO+ 1 110.06 -0.55 123.0793 C6H9N3+ 1 123.0791 1.96 124.0869 C6H10N3+ 1 124.0869 0.05 125.0709 C6H9N2O+ 1 125.0709 -0.39 149.0234 C8H5O3+ 2 149.0233 0.47 213.1136 C12H13N4+ 1 213.1135 0.78 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 65.0386 47966.7 554 68.0495 5421.7 62 80.0495 10807.7 124 81.0447 1768 20 82.0651 3573.3 41 92.0495 77839.6 899 93.0572 4009.8 46 95.0603 8508.8 98 96.0682 3146 36 107.0604 9285.1 107 108.0444 71829.1 830 110.06 5922.5 68 123.0793 2192 25 124.0869 86438.6 999 125.0709 9797.5 113 149.0234 2578.8 29 213.1136 1820.6 21 //