MassBank Record: EA018307



 Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA018307
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0aou-9800000000-e03cc67534f7365c49d9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.36 67.0291 C3H3N2+ 1 67.0291 0.23 68.013 C3H2NO+ 1 68.0131 -1.18 68.0497 C4H6N+ 1 68.0495 3 80.0495 C5H6N+ 1 80.0495 0.18 82.0287 C4H4NO+ 1 82.0287 -0.25 92.0495 C6H6N+ 1 92.0495 0.16 93.0575 C6H7N+ 1 93.0573 2.14 108.0444 C6H6NO+ 1 108.0444 -0.09 110.0352 C4H4N3O+ 1 110.0349 3.2 110.0601 C6H8NO+ 1 110.06 0.91 113.0589 C4H7N3O+ 1 113.0584 4.57 124.0505 C5H6N3O+ 1 124.0505 -0.47 126.0661 C5H8N3O+ 1 126.0662 -1.02 141.0534 C5H7N3O2+ 1 141.0533 1.15 154.061 C6H8N3O2+ 1 154.0611 -0.73 156.0767 C6H10N3O2+ 1 156.0768 -0.47 157.0472 C3H5N6O2+ 1 157.0468 2.48 173.0576 C9H7N3O+ 1 173.0584 -4.24 311.0815 C12H15N4O4S+ 1 311.0809 2.15 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 65.0386 79961 693 67.0291 12139.1 105 68.013 5127 44 68.0497 6147 53 80.0495 23305.5 202 82.0287 9089.9 78 92.0495 114251.1 990 93.0575 5620.7 48 108.0444 115177.2 999 110.0352 7829.8 67 110.0601 11302.4 98 113.0589 4727.5 41 124.0505 5526.2 47 126.0661 2714 23 141.0534 20835.6 180 154.061 17123.5 148 156.0767 28553.6 247 157.0472 2512.6 21 173.0576 13568.5 117 311.0815 4672.6 40 //