ACCESSION: MSBNK-BAFG-CSL23111013513
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-014i-9000000000-7f04681dd6b7ecd6525e
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  37.0079 2.7 49
  38.0153 2.3 42
  39.0233 16.2 299
  40.0184 1.7 31
  41.0261 0.6 11
  42.0341 1.5 27
  43.029 0.9 16
  44.0139 1.1 20
  52.0185 1.1 20
  53.039 8.2 151
  54.0342 1.9 35
  56.0506 0.7 12
  57.0444 1 18
  58.0286 1.1 20
  63.0225 2.3 42
  64.0174 0.7 12
  64.0304 0.6 11
  65.0145 0.8 14
  65.039 54 999
  66.0213 1.5 27
  66.034 3.7 68
  67.0061 0.9 16
  67.0297 11.5 212
  68.0134 6.4 118
  68.0369 0.6 11
  69.0087 3.4 62
  69.0448 0.7 12
  69.9924 0.5 9
  77.0138 0.8 14
  78.0229 0.6 11
  78.035 0.7 12
  79.0303 0.6 11
  80.0501 27.3 505
  81.0447 1.5 27
  82.0291 5.2 96
  85.0392 0.5 9
  90.0338 1.5 27
  91.0429 1.8 33
  92.0504 7 129
  93.0573 1.2 22
  95.023 0.6 11
  108.0442 4.3 79
  109.043 0.6 11
  110.0335 0.9 16
  111.0183 0.9 16
  117.0456 0.8 14
//