ACCESSION: MSBNK-CASMI_2016-SM854253
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8542

CH$NAME: Sulfadimethoxine
CH$NAME: 4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄N₄O₄S
CH$EXACT_MASS: 310.07358
CH$SMILES: COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.996 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 355.1122
MS$FOCUSED_ION: PRECURSOR_M/Z 309.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a4i-0009000000-6a816a27b2d84825241f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0554 C5H7- 1 67.0553 1.63
  154.0621 C6H8N3O2- 1 154.0622 -0.84
  185.0132 C5H5N4O2S- 1 185.0139 -3.73
  202.0255 C9H4N3O3- 1 202.0258 -1.8
  213.079 C11H9N4O- 1 213.0782 3.78
  309.0664 C12H13N4O4S- 1 309.0663 0.21
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  67.0554 2738.2 26
  154.0621 3648.2 35
  185.0132 3159.5 30
  202.0255 2674.9 25
  213.079 3651 35
  309.0664 103402.1 999
//