MassBank Record: EA018311



 Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA018311
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0a4i-2900000000-ae8523c33544de1df0d2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -0.72 68.0494 C4H6N+ 1 68.0495 -0.67 72.0443 C3H6NO+ 1 72.0444 -1.25 92.0494 C6H6N+ 1 92.0495 -0.39 93.0572 C6H7N+ 1 93.0573 -0.97 99.0554 C4H7N2O+ 1 99.0553 0.61 108.0443 C6H6NO+ 1 108.0444 -0.46 110.0599 C6H8NO+ 1 110.06 -0.91 124.0504 C5H6N3O+ 1 124.0505 -0.95 125.0584 C5H7N3O+ 1 125.0584 0.61 126.0662 C5H8N3O+ 1 126.0662 0.01 127.0501 C5H7N2O2+ 1 127.0502 -0.66 140.0456 C5H6N3O2+ 1 140.0455 0.98 141.0531 C5H7N3O2+ 1 141.0533 -1.33 154.0611 C6H8N3O2+ 1 154.0611 0.05 155.0688 C6H9N3O2+ 1 155.0689 -0.7 156.0114 C6H6NO2S+ 1 156.0114 0.09 156.0767 C6H10N3O2+ 1 156.0768 -0.6 157.0484 C5H7N3O3+ 1 157.0482 1.07 173.0581 C9H7N3O+ 1 173.0584 -1.29 218.023 C6H8N3O4S+ 2 218.023 -0.24 230.0797 C11H10N4O2+ 1 230.0798 -0.73 245.104 C12H13N4O2+ 1 245.1033 2.97 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 65.0385 19060.1 133 68.0494 10984.4 76 72.0443 2890.2 20 92.0494 78878.1 552 93.0572 3218.5 22 99.0554 2648.9 18 108.0443 130042.1 910 110.0599 5186.8 36 124.0504 1991.8 13 125.0584 3717.8 26 126.0662 3156.5 22 127.0501 9416.2 65 140.0456 2658.8 18 141.0531 7210.3 50 154.0611 24094.1 168 155.0688 7238.2 50 156.0114 29667.3 207 156.0767 142695.4 999 157.0484 2877.2 20 173.0581 22809.9 159 218.023 2609.4 18 230.0797 6963.8 48 245.104 6750.5 47 //