MassBank Record: EA018306



 Sulfadimethoxine; 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: EA018306
RECORD_TITLE: Sulfadimethoxine; 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 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$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.7 min AC$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$SPLASH: splash10-0a4l-5900000000-e7baf7f98c9ed2fd8aa8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -0.56 67.0291 C3H3N2+ 1 67.0291 0.23 68.0495 C4H6N+ 1 68.0495 0.21 80.0492 C5H6N+ 1 80.0495 -3.32 89.0711 C3H9N2O+ 1 89.0709 1.92 92.0495 C6H6N+ 1 92.0495 -0.06 93.0572 C6H7N+ 1 93.0573 -1.4 99.0551 C4H7N2O+ 1 99.0553 -1.91 108.0444 C6H6NO+ 1 108.0444 -0.19 110.0349 C4H4N3O+ 1 110.0349 0.2 110.06 C6H8NO+ 1 110.06 -0.73 113.0579 C4H7N3O+ 1 113.0584 -4.19 124.0506 C5H6N3O+ 1 124.0505 0.34 125.0587 C5H7N3O+ 1 125.0584 2.69 127.0501 C5H7N2O2+ 1 127.0502 -0.98 140.0453 C5H6N3O2+ 1 140.0455 -1.31 141.0533 C5H7N3O2+ 1 141.0533 -0.06 154.0611 C6H8N3O2+ 1 154.0611 -0.21 156.0107 C6H6NO2S+ 2 156.0114 -4.14 156.0767 C6H10N3O2+ 1 156.0768 -0.34 172.0499 C9H6N3O+ 1 172.0505 -3.65 173.0585 C9H7N3O+ 2 173.0584 0.96 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 65.0385 58671.3 357 67.0291 6136.4 37 68.0495 14162.3 86 80.0492 9704.1 59 89.0711 6320.1 38 92.0495 150246.2 914 93.0572 5168 31 99.0551 7066.2 43 108.0444 164086 999 110.0349 5106.5 31 110.06 15243.1 92 113.0579 3079.6 18 124.0506 7715.5 46 125.0587 5385.5 32 127.0501 7121.8 43 140.0453 3576.8 21 141.0533 24097.3 146 154.0611 29708.1 180 156.0107 5347.8 32 156.0767 96296.3 586 172.0499 3114.7 18 173.0585 22538.7 137 //