ACCESSION: MSBNK-BAFG-CSL23111013526
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-0a4i-4911000000-437175f3f2eb2330781b
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  57.0454 1.2 11
  65.0391 25.3 235
  67.0295 4.3 40
  72.0441 1.6 14
  80.05 11.1 103
  81.0447 2.2 20
  82.0292 4.3 40
  84.0327 1.7 15
  89.0712 1.6 14
  92.05 102.5 954
  93.0575 4 37
  98.0478 1.5 13
  99.0565 4.9 45
  108.0448 105.6 983
  110.0349 2.3 21
  111.0183 2.1 19
  113.0587 1.6 14
  124.0185 1.2 11
  124.0508 3.9 36
  125.0578 5.5 51
  126.0674 3.4 31
  127.0504 8.8 81
  139.0403 2.3 21
  140.0459 2 18
  141.0535 15.3 142
  145.0629 2.9 27
  154.0605 23.3 216
  155.0692 8.6 80
  156.0116 33.6 312
  156.0773 107.3 999
  172.0533 2.3 21
  172.0773 1.6 14
  173.0589 25.3 235
  201.075 1.6 14
  218.0229 20.4 189
  229.0737 2 18
  230.0815 9.4 87
  245.1045 22.9 213
  311.0815 42.5 395
//