ACCESSION: MSBNK-BAFG-CSL2311093312
RECORD_TITLE: Sulfadoxine; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.09
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$NAME: Sulfadoxine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₂H₁₄N₄O₄S
CH$EXACT_MASS: 310.0736
CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC
CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
CH$LINK: CAS 2447-57-6
CH$LINK: INCHIKEY PJSFRIWCGOHTNF-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 7.083 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$SPLASH: splash10-014i-9200000000-e3f2d66ea0e6c58005e2
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  42.042 0.4 18
  45.0525 0.8 37
  53.044 1 47
  58.0414 0.4 18
  65.0417 21.2 999
  66.0367 0.8 37
  67.0344 0.9 42
  68.0171 4.7 221
  80.0518 12.1 570
  82.0304 0.8 37
  85.0431 1.2 56
  92.0504 8 376
  93.0591 1.4 65
  94.0406 0.5 23
  95.0267 0.7 32
  95.049 1.1 51
  96.009 1.1 51
  105.0434 0.9 42
  108.0438 6.3 296
  110.0232 1.3 61
  111.0429 0.6 28
  112.0495 2.6 122
  113.0341 1 47
  124.0479 0.6 28
  126.03 0.4 18
  132.0539 1.2 56
  138.0276 0.5 23
  140.0443 0.5 23
  154.0592 0.5 23
//