ACCESSION: MSBNK-BAFG-CSL2311093321
RECORD_TITLE: Sulfadoxine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a4l-3900000000-ca5aa76478fdfcc4e04a
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  45.0532 1 19
  65.0426 10 199
  68.0171 0.7 13
  80.0515 3.6 71
  85.0411 1.1 21
  92.0509 50 999
  93.058 1.5 29
  95.0523 0.7 13
  96.0079 0.7 13
  108.0445 45.8 915
  108.074 0.7 13
  109.0642 1.3 25
  110.0213 0.8 15
  112.0494 2.2 43
  113.0345 3 59
  123.0407 1.2 23
  124.0206 1.3 25
  124.0497 0.6 11
  126.0647 1.3 25
  126.0768 0.6 11
  127.0501 0.5 9
  132.0551 0.8 15
  133.0627 0.5 9
  138.0284 2.8 55
  140.016 0.8 15
  140.0447 19.1 381
  141.0528 8.3 165
  154.0603 20 399
  155.0688 1.7 33
  156.0111 30.7 613
  156.0769 14.4 287
  157.0633 0.9 17
  160.0481 0.6 11
  184.0726 0.7 13
  201.0775 2.2 43
  212.0693 3 59
  218.0236 0.7 13
  229.0699 0.6 11
  230.0801 2.9 57
  245.1029 5.7 113
  311.0812 11.5 229
//