MassBank Record: EA018310



 Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA018310
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0a4i-1910000000-182349cada4bfcff93c3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -0.56 68.0494 C4H6N+ 1 68.0495 -0.52 92.0494 C6H6N+ 1 92.0495 -0.5 93.0572 C6H7N+ 1 93.0573 -1.3 96.044 C5H6NO+ 1 96.0444 -4.06 108.0443 C6H6NO+ 1 108.0444 -0.37 127.0499 C5H7N2O2+ 1 127.0502 -2.08 154.0609 C6H8N3O2+ 1 154.0611 -1.38 155.0689 C6H9N3O2+ 1 155.0689 -0.44 156.0113 C6H6NO2S+ 1 156.0114 -0.55 156.0767 C6H10N3O2+ 1 156.0768 -0.4 173.0583 C9H7N3O+ 2 173.0584 -0.25 218.0228 C6H8N3O4S+ 2 218.023 -1.02 230.0796 C11H10N4O2+ 1 230.0798 -1.16 245.1031 C12H13N4O2+ 1 245.1033 -0.7 311.0806 C12H15N4O4S+ 1 311.0809 -0.65 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 65.0385 9339.4 44 68.0494 7618.1 36 92.0494 55842.1 266 93.0572 5534.6 26 96.044 2493.7 11 108.0443 113127.6 538 127.0499 5851.6 27 154.0609 13360.4 63 155.0689 23400.8 111 156.0113 117945 561 156.0767 209679.9 999 173.0583 11482.3 54 218.0228 20927.9 99 230.0796 11561.5 55 245.1031 40022.9 190 311.0806 19447.4 92 //