ACCESSION: MSBNK-BAFG-CSL23111013519
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0159-9100000000-d7640048fabce066f840
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  37.0073 1.9 23
  38.0155 1.1 13
  39.0232 9.9 124
  42.0337 1.6 20
  43.0294 0.8 10
  53.0388 7.2 90
  54.0345 1.7 21
  56.0503 0.8 10
  57.0443 2 25
  58.0291 1.6 20
  63.0234 1.1 13
  65.0389 79.4 999
  66.0216 1.3 16
  66.0337 4.1 51
  66.0463 1 12
  67.0069 0.9 11
  67.0293 14.4 181
  68.0138 5.9 74
  68.0377 0.9 11
  69.0084 2.7 33
  69.0452 1.4 17
  72.0446 1 12
  80.0496 42.3 532
  81.0451 4.1 51
  82.0292 11.1 139
  84.0312 1.2 15
  90.0344 2.4 30
  91.042 2.5 31
  92.0497 21.4 269
  93.057 2.5 31
  95.0254 1 12
  98.035 0.8 10
  99.0562 1.2 15
  108.0445 19.3 242
  109.0393 1.6 20
  110.0343 3.2 40
  111.0197 3.2 40
  113.0579 2.1 26
  117.045 1.8 22
  118.0534 2.9 36
  126.0653 1 12
  141.0556 0.8 10
  144.0554 2.4 30
  154.0617 1.8 22
//