ACCESSION: MSBNK-Eawag-EA018304
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 45%; 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$LINK: CHEMSPIDER 5132
CH$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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 311.0817
MS$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$SPLASH: splash10-0a4i-1910000000-33f9ff6783fd590680d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.1
  68.0495 C4H6N+ 1 68.0495 0.65
  92.0494 C6H6N+ 1 92.0495 -0.39
  93.0575 C6H7N+ 1 93.0573 1.6
  108.0444 C6H6NO+ 1 108.0444 -0.09
  127.0499 C5H7N2O2+ 1 127.0502 -2.31
  154.0608 C6H8N3O2+ 1 154.0611 -1.71
  155.0688 C6H9N3O2+ 1 155.0689 -0.57
  156.0113 C6H6NO2S+ 1 156.0114 -0.42
  156.0768 C6H10N3O2+ 1 156.0768 0.24
  173.0586 C9H7N3O+ 2 173.0584 1.25
  218.0229 C6H8N3O4S+ 2 218.023 -0.34
  230.0795 C11H10N4O2+ 1 230.0798 -1.51
  245.1032 C12H13N4O2+ 1 245.1033 -0.25
  311.08 C12H15N4O4S+ 1 311.0809 -2.84
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.0386 14318.5 41
  68.0495 12537.7 36
  92.0494 86217.2 249
  93.0575 4826.5 13
  108.0444 188337.9 545
  127.0499 9600.3 27
  154.0608 19835.1 57
  155.0688 28877.1 83
  156.0113 191242.3 553
  156.0768 345092.4 999
  173.0586 18320.2 53
  218.0229 32136 93
  230.0795 15623.4 45
  245.1032 67608.6 195
  311.08 34360.9 99
//