MassBank Record: EA018360



 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: EA018360
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 NEGATIVE 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 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$SPLASH: splash10-0a4i-2429000000-d8e5bcd5f851f3c92887 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0145 C3HN2- 1 65.0145 -0.02 66.0098 C2N3- 1 66.0098 0.9 122.0361 C5H4N3O- 1 122.036 1.1 131.0616 C8H7N2- 2 131.0615 0.67 144.057 C8H6N3- 2 144.0567 1.94 154.0622 C6H8N3O2- 1 154.0622 -0.33 171.0237 C6H7N2O2S- 1 171.0234 2.15 174.0675 C9H8N3O- 1 174.0673 1.46 195.0236 C8H7N2O2S- 1 195.0234 1.02 199.0621 C10H7N4O- 1 199.0625 -2.23 215.0567 C10H7N4O2- 1 215.0574 -3.62 229.0734 C11H9N4O2- 1 229.0731 1.4 230.081 C11H10N4O2- 1 230.0809 0.46 309.0661 C12H13N4O4S- 1 309.0663 -0.68 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 65.0145 3040.5 42 66.0098 15375.2 214 122.0361 2569 35 131.0616 1963 27 144.057 2160.7 30 154.0622 6813.4 94 171.0237 2865 39 174.0675 5801.5 80 195.0236 7229.7 100 199.0621 3693.5 51 215.0567 4984.6 69 229.0734 5004.3 69 230.081 9637 134 309.0661 71671.1 999 //