ACCESSION: MSBNK-Eawag-EA018310
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 15000
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$SPLASH: splash10-0a4i-1910000000-182349cada4bfcff93c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.56
  68.0494 C4H6N+ 1 68.0495 -0.52
  92.0494 C6H6N+ 1 92.0495 -0.5
  93.0572 C6H7N+ 1 93.0573 -1.3
  96.044 C5H6NO+ 1 96.0444 -4.06
  108.0443 C6H6NO+ 1 108.0444 -0.37
  127.0499 C5H7N2O2+ 1 127.0502 -2.08
  154.0609 C6H8N3O2+ 1 154.0611 -1.38
  155.0689 C6H9N3O2+ 1 155.0689 -0.44
  156.0113 C6H6NO2S+ 1 156.0114 -0.55
  156.0767 C6H10N3O2+ 1 156.0768 -0.4
  173.0583 C9H7N3O+ 2 173.0584 -0.25
  218.0228 C6H8N3O4S+ 2 218.023 -1.02
  230.0796 C11H10N4O2+ 1 230.0798 -1.16
  245.1031 C12H13N4O2+ 1 245.1033 -0.7
  311.0806 C12H15N4O4S+ 1 311.0809 -0.65
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0385 9339.4 44
  68.0494 7618.1 36
  92.0494 55842.1 266
  93.0572 5534.6 26
  96.044 2493.7 11
  108.0443 113127.6 538
  127.0499 5851.6 27
  154.0609 13360.4 63
  155.0689 23400.8 111
  156.0113 117945 561
  156.0767 209679.9 999
  173.0583 11482.3 54
  218.0228 20927.9 99
  230.0796 11561.5 55
  245.1031 40022.9 190
  311.0806 19447.4 92
//