ACCESSION: MSBNK-Athens_Univ-AU236359
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2363

CH$NAME: Sulfadimethoxine
CH$NAME: 4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄N₄O₄S
CH$EXACT_MASS: 310.0735759
CH$SMILES: COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1
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$LINK: CHEBI 32161
CH$LINK: KEGG D01142
CH$LINK: PUBCHEM CID:5323
CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5132
CH$LINK: COMPTOX DTXSID1023607

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.762 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 309.0645
MS$FOCUSED_ION: PRECURSOR_M/Z 309.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0ayi-0932000000-677992ec1dd03cf82f15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0374 C7H6O2- 3 122.0373 0.67
  131.0629 C2H13NO3S- 4 131.0622 5.98
  144.0582 C10H8O- 5 144.0581 1.16
  154.0641 C8H10O3- 4 154.0635 3.84
  171.0262 C11H7S- 3 171.0274 -6.98
  174.0659 C6H10N2O4- 3 174.0646 7.44
  188.0453 C9H6N3O2- 4 188.0466 -6.6
  195.0234 C8H7N2O2S- 3 195.0234 0.29
  199.0606 C7H9N3O4- 4 199.0599 3.53
  215.0565 C10H7N4O2- 4 215.0574 -4.25
  229.0733 C11H9N4O2- 3 229.0731 0.84
  230.0787 C11H10N4O2- 2 230.0809 -9.75
  309.0627 C12H13N4O4S- 1 309.0663 -11.61
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  122.0374 312 250
  131.0629 752 603
  144.0582 448 359
  154.0641 584 468
  171.0262 436 350
  174.0659 560 449
  188.0453 356 285
  195.0234 416 334
  199.0606 356 285
  215.0565 652 523
  229.0733 732 587
  230.0787 468 375
  309.0627 1244 999
//