ACCESSION: MSBNK-BAFG-CSL2311093323
RECORD_TITLE: Sulfadoxine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-05mo-9800000000-90fefb9fadcd77db449a
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  53.0434 0.6 18
  65.0423 23.7 733
  67.0348 0.6 18
  68.0159 2.8 86
  80.0514 13.1 405
  82.0331 0.5 15
  85.0416 0.9 27
  92.0507 32.3 999
  93.0582 2.1 64
  94.0403 0.4 12
  95.0245 0.9 27
  95.048 1.6 49
  96.0095 1.6 49
  108.0442 27.4 847
  108.0883 0.4 12
  110.0231 2.1 64
  111.0416 0.7 21
  112.0502 6.3 194
  113.0346 4.9 151
  113.0608 0.5 15
  122.0355 0.8 24
  123.0415 1.4 43
  124.0243 0.7 21
  124.0497 1 30
  126.03 1.8 55
  126.0654 1.5 46
  127.0502 0.6 18
  132.055 1.9 58
  133.0623 1.2 37
  138.0292 2.9 89
  140.0453 5.9 182
  141.0527 4.9 151
  154.0609 8.7 269
  156.075 1.7 52
  157.0623 1.1 34
  160.0495 1.1 34
  184.0736 0.7 21
  201.075 0.8 24
  212.0736 0.5 15
  229.0686 0.7 21
//