MassBank Record: EA018312



 Sulfadimethoxine; 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: EA018312
RECORD_TITLE: Sulfadimethoxine; 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 183

CH$NAME: Sulfadimethoxine CH$NAME: 4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H14N4O4S CH$EXACT_MASS: 310.0736 CH$SMILES: c1(NS(c2ccc(N)cc2)(=O)=O)cc(nc(n1)OC)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: CHEBI 32161 CH$LINK: KEGG D01142 CH$LINK: PUBCHEM CID:5323 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5132
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 311.0817 MS$FOCUSED_ION: PRECURSOR_M/Z 311.0809 MS$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$SPLASH: splash10-0a4l-5900000000-ed9f847ae156da8f89b6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 -0.25 67.0291 C3H3N2+ 1 67.0291 0.98 68.0133 C3H2NO+ 1 68.0131 3.09 68.0494 C4H6N+ 1 68.0495 -0.52 72.0443 C3H6NO+ 1 72.0444 -1.11 80.0494 C5H6N+ 1 80.0495 -0.94 82.0286 C4H4NO+ 1 82.0287 -1.83 89.0705 C3H9N2O+ 1 89.0709 -4.6 92.0494 C6H6N+ 1 92.0495 -0.28 99.0551 C4H7N2O+ 1 99.0553 -2.21 108.0444 C6H6NO+ 1 108.0444 -0.19 110.035 C4H4N3O+ 1 110.0349 1.38 110.06 C6H8NO+ 1 110.06 -0.55 124.0507 C5H6N3O+ 1 124.0505 1.63 125.0585 C5H7N3O+ 1 125.0584 1.17 126.0662 C5H8N3O+ 1 126.0662 0.41 127.0502 C5H7N2O2+ 1 127.0502 -0.35 140.0462 C5H6N3O2+ 2 140.0455 4.98 141.0532 C5H7N3O2+ 1 141.0533 -0.55 154.0611 C6H8N3O2+ 1 154.0611 -0.08 156.0766 C6H10N3O2+ 1 156.0768 -1.04 157.0481 C5H7N3O3+ 1 157.0482 -0.65 172.05 C9H6N3O+ 1 172.0505 -2.95 173.0582 C9H7N3O+ 2 173.0584 -0.89 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 65.0386 32481.7 278 67.0291 3409.2 29 68.0133 1878.1 16 68.0494 8106.2 69 72.0443 2647.5 22 80.0494 4065.9 34 82.0286 3282.6 28 89.0705 2902 24 92.0494 95645.2 820 99.0551 3596.4 30 108.0444 116400.3 999 110.035 2031.8 17 110.06 9490.2 81 124.0507 6997.4 60 125.0585 2274.1 19 126.0662 5264.2 45 127.0502 5804.9 49 140.0462 2943.6 25 141.0532 11625.4 99 154.0611 26469.8 227 156.0766 68590 588 157.0481 3672.6 31 172.05 2722.7 23 173.0582 14101.1 121 //