ACCESSION: MSBNK-UFZ-WANA240003B085PH
RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 310.073575928
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.042 min

MS$FOCUSED_ION: BASE_PEAK 357.128
MS$FOCUSED_ION: PRECURSOR_M/Z 311.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2486449.25
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 3.11.2

PK$SPLASH: splash10-03di-2009000000-36545831cd3988c76010
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0448 C3H5N2+ 1 69.0447 1.44
  156.0119 C6H6NO2S+ 1 156.0114 3.24
  156.0774 C6H10N3O2+ 2 156.0768 4.07
  218.0231 C6H8N3O4S+ 2 218.023 0.23
  245.1023 C12H13N4O2+ 1 245.1033 -4.17
  311.0817 C12H15N4O4S+ 1 311.0809 2.87
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  69.0448 56547.7 281
  156.0119 4189 20
  156.0774 4756 23
  218.0231 1610.5 8
  245.1023 1411.1 7
  311.0817 200376.8 999
//