ACCESSION: MSBNK-BAFG-CSL23111013518
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-014r-9000000000-4d3785cac38b43fd14b8
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  36.0002 0.8 66
  37.0074 3.4 280
  38.0147 3 247
  39.0231 12.1 999
  40.0185 2.1 173
  41.0265 0.7 57
  42.0337 0.8 66
  43.0291 0.8 66
  44.0123 0.9 74
  50.0157 0.6 49
  51.0237 0.8 66
  52.0183 1.3 107
  53.0142 0.5 41
  53.0387 3 247
  54.0336 1.2 99
  58.03 0.4 33
  62.0153 0.9 74
  63.023 1.9 156
  64.0185 0.5 41
  65.0138 0.8 66
  65.0246 0.5 41
  65.0383 11.4 941
  66.0211 1.2 99
  66.033 0.7 57
  66.0437 0.5 41
  67.0056 0.5 41
  67.0291 3.6 297
  68.0132 2.9 239
  69.0081 2.9 239
  69.0444 0.5 41
  69.9912 1 82
  74.0146 0.7 57
  77.0135 0.6 49
  77.039 0.4 33
  78.0218 0.5 41
  80.0491 4.2 346
  82.0303 0.4 33
//