ACCESSION: MSBNK-BAFG-CSL23111013525
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-067l-9400000000-6f4fba8288788d28d8a1
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  39.0229 4.6 52
  53.0392 2.9 32
  54.0332 1 11
  56.0492 1.2 13
  57.0446 1.7 19
  58.0288 2.3 26
  65.0388 88.3 999
  66.0338 3.6 40
  67.029 12.9 145
  68.0128 3.8 42
  69.0085 1.4 15
  69.0452 1.1 12
  72.0446 2.8 31
  80.0496 40.6 459
  81.0442 4.2 47
  82.0282 12.2 138
  84.0318 2.4 27
  85.0389 1.1 12
  89.0701 0.9 10
  90.0351 1.1 12
  91.0413 1.5 16
  92.0497 53.2 601
  93.0576 3.5 39
  95.0231 0.9 10
  95.0476 1 11
  96.055 0.9 10
  98.0483 4.6 52
  98.0713 1.3 14
  99.0549 3.3 37
  108.0444 52.3 591
  109.0389 2.4 27
  110.0349 4.1 46
  111.0189 5.6 63
  111.0539 2.4 27
  112.0492 1.6 18
  113.0357 1.1 12
  113.0577 4.6 52
  117.0457 1.4 15
  118.0523 5.4 61
  124.0514 2.4 27
  125.0565 1.6 18
  126.066 2.2 24
  140.0468 1.2 13
  141.0532 8.3 93
  144.055 4.3 48
  145.0642 3.3 37
  154.0611 7.8 88
  156.0764 6.4 72
  172.0475 2.8 31
  173.0581 2 22
//