ACCESSION: MSBNK-Eawag-EA018314
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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$LINK: CHEMSPIDER 5132
CH$LINK: COMPTOX DTXSID1023607

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0a4i-0970000000-32ce0e75c6497d0ed06b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0494 C6H6N+ 1 92.0495 -0.5
  108.0443 C6H6NO+ 1 108.0444 -0.56
  127.0498 C5H7N2O2+ 1 127.0502 -3.02
  141.0528 C5H7N3O2+ 1 141.0533 -3.67
  156.0113 C6H6NO2S+ 1 156.0114 -0.42
  156.0767 C6H10N3O2+ 1 156.0768 -0.21
  218.0229 C6H8N3O4S+ 2 218.023 -0.7
  230.0793 C11H10N4O2+ 1 230.0798 -2.33
  245.1031 C12H13N4O2+ 1 245.1033 -0.78
  247.1186 C12H15N4O2+ 1 247.119 -1.42
  293.0698 C12H13N4O3S+ 1 293.0703 -1.77
  311.0814 C12H15N4O4S+ 1 311.0809 1.82
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  92.0494 4607.2 22
  108.0443 29145.6 144
  127.0498 2115.7 10
  141.0528 1425.3 7
  156.0113 154514.7 764
  156.0767 201863.2 999
  218.0229 122772.6 607
  230.0793 2357.7 11
  245.1031 182861.6 904
  247.1186 2904.3 14
  293.0698 8624.7 42
  311.0814 3365.9 16
//