MassBank Record: EA018355



 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: EA018355
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 NEGATIVE 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 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$SPLASH: splash10-014i-8910000000-8accee4b36ee278d892f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0146 C3HN2- 1 65.0145 0.59 65.9985 C3NO- 1 65.9985 -0.26 66.0098 C2N3- 1 66.0098 -0.01 92.0253 C4H2N3- 1 92.0254 -1.2 122.0358 C5H4N3O- 1 122.036 -1.19 130.0532 C8H6N2- 2 130.0536 -3.2 131.0615 C8H7N2- 1 131.0615 0.06 144.0565 C8H6N3- 1 144.0567 -1.32 154.062 C6H8N3O2- 1 154.0622 -1.23 171.0235 C6H7N2O2S- 1 171.0234 0.92 174.0677 C9H8N3O- 1 174.0673 2.67 188.0469 C9H6N3O2- 1 188.0466 2.02 195.0227 C8H7N2O2S- 1 195.0234 -3.6 199.062 C10H7N4O- 1 199.0625 -2.73 215.0577 C10H7N4O2- 2 215.0574 1.4 229.0732 C11H9N4O2- 1 229.0731 0.48 309.0668 C12H13N4O4S- 1 309.0663 1.68 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 65.0146 16004.2 172 65.9985 11334.8 122 66.0098 92518.1 999 92.0253 6562 70 122.0358 28608.7 308 130.0532 3810.1 41 131.0615 15002.7 161 144.0565 15363.4 165 154.062 25509.5 275 171.0235 12177.6 131 174.0677 11635.2 125 188.0469 5407.9 58 195.0227 9026.8 97 199.062 8612.6 92 215.0577 9671 104 229.0732 12641.9 136 309.0668 8075.8 87 //