ACCESSION: MSBNK-BAFG-CSL23111013496
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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 309.0663
MS$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$SPLASH: splash10-06di-3922000000-dbc93de41b2b76eb639d
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  64.0058 0.8 51
  65.0141 3.3 211
  65.999 1.1 70
  66.0093 15.4 986
  92.025 1.7 108
  107.013 0.9 57
  107.0371 1.3 83
  122.0362 5.9 377
  130.0541 2.6 166
  131.0419 2.9 185
  131.0615 4.1 262
  132.0586 1 64
  139.0394 3 192
  140.0173 1.2 76
  144.0572 3.8 243
  154.0625 7.7 493
  171.0225 3.8 243
  171.0449 1.4 89
  172.0532 1.1 70
  174.0682 4.2 268
  188.0472 2.9 185
  195.0242 3.7 236
  199.0619 2.8 179
  215.0555 4.4 281
  220.0168 1.3 83
  229.0732 6.5 416
  230.0795 3.8 243
  309.064 15.6 999
//