ACCESSION: MSBNK-BAFG-CSL23111013515
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Sulfadimethoxine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₂H₁₄N₄O₄S
CH$EXACT_MASS: 310.0736
CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC
CH$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: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.09 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 311.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a4l-6900000000-e53b512404b4a3896f21
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  56.0495 2.2 10
  57.0444 2.1 10
  65.0389 67.2 329
  67.0292 10.8 52
  72.0443 4.3 21
  80.0499 24.1 118
  81.0456 2.7 13
  82.029 8.7 42
  84.0316 2.1 10
  86.0244 2.5 12
  89.0712 4 19
  92.0498 203.9 999
  93.0566 5.6 27
  98.0475 4.8 23
  99.055 9.1 44
  108.0445 172.8 846
  110.0348 4.4 21
  111.0187 5.1 24
  113.0579 6.6 32
  118.0513 2.5 12
  124.015 2.3 11
  124.0502 9.5 46
  125.0587 11.1 54
  126.065 5.7 27
  127.0501 9.7 47
  139.0386 3 14
  140.0458 3.6 17
  141.0535 34.8 170
  145.0633 6.7 32
  154.0613 36.5 178
  155.0696 2.4 11
  156.0101 6.7 32
  156.0768 115.3 564
  172.0503 7.8 38
  172.0743 3.3 16
  173.0579 36.5 178
  201.0768 2.1 10
  230.0802 2.8 13
//