ACCESSION: MSBNK-BAFG-CSL23111013517
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-014r-9000000000-7cbf3e624f08d4ffc9b1
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  35.9996 0.8 45
  37.0077 3.3 186
  38.0151 2.6 146
  39.023 13.4 756
  40.0185 2.5 141
  41.0258 0.8 45
  42.0336 1.2 67
  43.0288 0.8 45
  44.0131 0.7 39
  50.0158 0.6 33
  51.0231 1 56
  52.0187 1.2 67
  53.0151 0.5 28
  53.0386 4.2 237
  54.0339 1.1 62
  57.0458 0.5 28
  58.0284 0.6 33
  62.0148 0.9 50
  63.0233 2 112
  64.0181 0.8 45
  64.0308 0.5 28
  65.0145 0.8 45
  65.0257 0.4 22
  65.0388 17.7 999
  66.0221 1 56
  66.0333 0.9 50
  67.0071 0.5 28
  67.0294 4 225
  68.0132 3.8 214
  69.0085 2.8 158
  69.0453 0.6 33
  69.9922 0.6 33
  74.0146 0.6 33
  77.0131 0.7 39
  77.0387 0.5 28
  80.0495 6.5 366
  82.0282 0.9 50
  91.0414 0.5 28
  92.049 1.2 67
//