MassBank Record: EA018313



 Sulfadimethoxine; 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: EA018313
RECORD_TITLE: Sulfadimethoxine; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.7 min AC$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$SPLASH: splash10-0aou-9800000000-9ca379011b6d4661582a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -0.72 67.029 C3H3N2+ 1 67.0291 -1.41 68.0494 C4H6N+ 1 68.0495 -0.52 80.0494 C5H6N+ 1 80.0495 -0.69 82.0287 C4H4NO+ 1 82.0287 -0.86 92.0494 C6H6N+ 1 92.0495 -0.82 93.0573 C6H7N+ 1 93.0573 0.32 99.0552 C4H7N2O+ 1 99.0553 -1.3 108.0443 C6H6NO+ 1 108.0444 -0.84 110.0347 C4H4N3O+ 1 110.0349 -1.35 110.0599 C6H8NO+ 1 110.06 -0.91 113.0582 C4H7N3O+ 1 113.0584 -1.8 124.0504 C5H6N3O+ 1 124.0505 -1.44 126.0662 C5H8N3O+ 1 126.0662 0.09 141.0531 C5H7N3O2+ 1 141.0533 -1.12 154.0609 C6H8N3O2+ 1 154.0611 -1.51 156.0767 C6H10N3O2+ 1 156.0768 -0.21 172.0503 C9H6N3O+ 1 172.0505 -1.5 173.0582 C9H7N3O+ 2 173.0584 -0.94 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 65.0385 50982.5 663 67.029 5016.1 65 68.0494 4306.6 56 80.0494 12787.3 166 82.0287 3876.9 50 92.0494 76801.6 999 93.0573 3770.4 49 99.0552 2979 38 108.0443 74328.7 966 110.0347 4609.3 59 110.0599 6759.8 87 113.0582 1908.1 24 124.0504 4078.7 53 126.0662 1640.6 21 141.0531 12516.1 162 154.0609 14006.6 182 156.0767 16491.1 214 172.0503 3431.3 44 173.0582 6127.9 79 //