ACCESSION: MSBNK-Eawag-EA018357
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 90%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-014i-9600000000-83e5ad4bc8bfce2e0713
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0144 C3HN2- 1 65.0145 -1.1
  65.9985 C3NO- 1 65.9985 -0.26
  66.0099 C2N3- 1 66.0098 1.2
  92.0255 C4H2N3- 1 92.0254 0.64
  122.0359 C5H4N3O- 1 122.036 -0.62
  131.0616 C8H7N2- 2 131.0615 0.67
  139.0386 C5H5N3O2- 1 139.0387 -1.04
  171.0236 C6H7N2O2S- 1 171.0234 1.45
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  65.0144 11098.3 317
  65.9985 14361.1 411
  66.0099 34869.4 999
  92.0255 8525.4 244
  122.0359 22516.5 645
  131.0616 4390.6 125
  139.0386 16674.2 477
  171.0236 3023.3 86
//