ACCESSION: MSBNK-Athens_Univ-AU100902
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1009

CH$NAME: Sulfadimethoxine
CH$NAME: 4-amino-n-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄N₄O₄S
CH$EXACT_MASS: 310.0735759
CH$SMILES: COc1cc(nc(n1)OC)NS(=O)(=O)c2ccc(cc2)N
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: PUBCHEM CID:5323
CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5132
CH$LINK: COMPTOX DTXSID1023607

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 311.081
MS$FOCUSED_ION: PRECURSOR_M/Z 311.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2

PK$SPLASH: splash10-0bt9-0905000000-78aa6da956c32ba36241
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0447 C5H6N3O2+ 6 140.0455 -5.72
  141.0515 C5H7N3O2+ 4 141.0533 -12.94
  154.0604 C6H8N3O2+ 6 154.0611 -4.54
  155.0683 C6H9N3O2+ 6 155.0689 -4.09
  156.0107 C6H6NO2S+ 6 156.0114 -4.25
  156.0763 C6H10N3O2+ 5 156.0768 -3
  157.0134 C3[13]CH4N4OS+ 1 157.0139 -3.32
  157.0794 C5[13]CH10N3O2+ 1 157.0807 -8.21
  158.0069 C4H4N4O[34]S+ 1 158.0064 3.5
  218.0242 C6H8N3O4S+ 6 218.023 5.41
  245.1032 C12H13N4O2+ 1 245.1033 -0.23
  246.1061 C11[13]CH13N4O2+ 1 246.1072 -4.46
  311.0811 C12H15N4O4S+ 1 311.0809 0.74
  312.0835 C11[13]CH15N4O4S+ 1 312.0848 -3.96
  313.0796 C12H15N4O4[34]S+ 1 313.0772 7.72
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  140.0447 6472 62
  141.0515 724 6
  154.0604 5988 57
  155.0683 3520 33
  156.0107 103564 999
  156.0763 17496 168
  157.0134 4320 41
  157.0794 888 8
  158.0069 2456 23
  218.0242 1000 9
  245.1032 9332 90
  246.1061 864 8
  311.0811 78020 752
  312.0835 7400 71
  313.0796 2384 22
//