MassBank Record: EA018305



 Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA018305
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0a4i-2900000000-44b1baf0490549befce6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.82 68.0495 C4H6N+ 1 68.0495 0.51 82.0286 C4H4NO+ 1 82.0287 -1.34 92.0495 C6H6N+ 1 92.0495 0.37 93.0575 C6H7N+ 1 93.0573 1.93 96.0445 C5H6NO+ 1 96.0444 1.56 99.0552 C4H7N2O+ 1 99.0553 -1.1 108.0444 C6H6NO+ 1 108.0444 0.37 110.0603 C6H8NO+ 1 110.06 2.36 124.0502 C5H6N3O+ 1 124.0505 -2.81 125.0585 C5H7N3O+ 1 125.0584 1.01 126.0663 C5H8N3O+ 1 126.0662 0.73 127.0501 C5H7N2O2+ 1 127.0502 -1.05 140.0454 C5H6N3O2+ 1 140.0455 -0.73 141.0535 C5H7N3O2+ 1 141.0533 1.43 154.0611 C6H8N3O2+ 1 154.0611 0.18 155.0689 C6H9N3O2+ 1 155.0689 -0.31 156.0114 C6H6NO2S+ 1 156.0114 0.09 156.0768 C6H10N3O2+ 1 156.0768 0.37 157.0472 C3H5N6O2+ 1 157.0468 2.17 173.0587 C9H7N3O+ 2 173.0584 1.95 230.08 C11H10N4O2+ 1 230.0798 0.88 245.1023 C12H13N4O2+ 1 245.1033 -4.01 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 65.0386 30504 132 68.0495 18693.3 81 82.0286 2583.4 11 92.0495 128923.4 559 93.0575 9455.3 41 96.0445 5506.4 23 99.0552 4016.9 17 108.0444 217809 945 110.0603 7183.3 31 124.0502 2711.1 11 125.0585 6735 29 126.0663 5756.1 24 127.0501 14177.3 61 140.0454 5574.1 24 141.0535 5721.6 24 154.0611 48371.5 210 155.0689 12359.5 53 156.0114 46215.1 200 156.0768 230034.7 999 157.0472 5188.2 22 173.0587 39480.5 171 230.08 10977.2 47 245.1023 9943.5 43 //