MassBank Record: EA018356



 Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA018356
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 75%; 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 NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (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 309.0653 MS$FOCUSED_ION: PRECURSOR_M/Z 309.0663 MS$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$SPLASH: splash10-014i-9700000000-4424c4504af2babbb3be PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0147 C3HN2- 1 65.0145 2.28 65.9987 C3NO- 1 65.9985 2.92 66.0098 C2N3- 1 66.0098 1.05 92.0256 C4H2N3- 1 92.0254 2.38 122.036 C5H4N3O- 1 122.036 0.28 131.0619 C8H7N2- 2 131.0615 3.19 132.0569 C7H6N3- 2 132.0567 1.05 139.0385 C5H5N3O2- 1 139.0387 -1.83 144.0564 C8H6N3- 1 144.0567 -2.23 154.0621 C6H8N3O2- 1 154.0622 -0.52 172.0524 C3H12N2O4S- 3 172.0523 0.2 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 65.0147 15413.9 267 65.9987 9999.1 173 66.0098 57544.3 999 92.0256 9987 173 122.036 28588.4 496 131.0619 11485.8 199 132.0569 4111.3 71 139.0385 15756.5 273 144.0564 4947.9 85 154.0621 10847.2 188 172.0524 3182.3 55 //