ACCESSION: MSBNK-Eawag-EA018305
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a4i-2900000000-44b1baf0490549befce6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.82
  68.0495 C4H6N+ 1 68.0495 0.51
  82.0286 C4H4NO+ 1 82.0287 -1.34
  92.0495 C6H6N+ 1 92.0495 0.37
  93.0575 C6H7N+ 1 93.0573 1.93
  96.0445 C5H6NO+ 1 96.0444 1.56
  99.0552 C4H7N2O+ 1 99.0553 -1.1
  108.0444 C6H6NO+ 1 108.0444 0.37
  110.0603 C6H8NO+ 1 110.06 2.36
  124.0502 C5H6N3O+ 1 124.0505 -2.81
  125.0585 C5H7N3O+ 1 125.0584 1.01
  126.0663 C5H8N3O+ 1 126.0662 0.73
  127.0501 C5H7N2O2+ 1 127.0502 -1.05
  140.0454 C5H6N3O2+ 1 140.0455 -0.73
  141.0535 C5H7N3O2+ 1 141.0533 1.43
  154.0611 C6H8N3O2+ 1 154.0611 0.18
  155.0689 C6H9N3O2+ 1 155.0689 -0.31
  156.0114 C6H6NO2S+ 1 156.0114 0.09
  156.0768 C6H10N3O2+ 1 156.0768 0.37
  157.0472 C3H5N6O2+ 1 157.0468 2.17
  173.0587 C9H7N3O+ 2 173.0584 1.95
  230.08 C11H10N4O2+ 1 230.0798 0.88
  245.1023 C12H13N4O2+ 1 245.1033 -4.01
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.0386 30504 132
  68.0495 18693.3 81
  82.0286 2583.4 11
  92.0495 128923.4 559
  93.0575 9455.3 41
  96.0445 5506.4 23
  99.0552 4016.9 17
  108.0444 217809 945
  110.0603 7183.3 31
  124.0502 2711.1 11
  125.0585 6735 29
  126.0663 5756.1 24
  127.0501 14177.3 61
  140.0454 5574.1 24
  141.0535 5721.6 24
  154.0611 48371.5 210
  155.0689 12359.5 53
  156.0114 46215.1 200
  156.0768 230034.7 999
  157.0472 5188.2 22
  173.0587 39480.5 171
  230.08 10977.2 47
  245.1023 9943.5 43
//