ACCESSION: MSBNK-Athens_Univ-AU201303
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2013

CH$NAME: N4-Acetylsulfadiazine
CH$NAME: N-Acetyl Sulfadiazine
CH$NAME: N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₂N₄O₃S
CH$EXACT_MASS: 292.0630112
CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1
CH$IUPAC: InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
CH$LINK: CAS 127-74-2
CH$LINK: CHEBI 83458
CH$LINK: PUBCHEM CID:64952
CH$LINK: INCHIKEY NJIZUWGMNCUKGU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 58478
CH$LINK: COMPTOX DTXSID00155362

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 3.9 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 293.0695
MS$FOCUSED_ION: PRECURSOR_M/Z 293.0703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-001i-0900000000-b66e36804f14b6dc6d55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0591 H12N3O3S+ 3 134.0594 -2.46
  136.0754 C8H10NO+ 3 136.0757 -2.31
  150.0546 C8H8NO2+ 3 150.055 -2.51
  156.011 C6H6NO2S+ 3 156.0114 -2.38
  158.001 C4H4N3O2S+ 5 158.0019 -5.77
  162.0655 C8H8N3O+ 2 162.0662 -4.11
  176.0108 C10N4+ 4 176.0117 -5.44
  185.0811 C10H9N4+ 3 185.0822 -5.95
  198.0207 C6H6N4O2S+ 4 198.0206 0.31
  199.0244 C5[13]H6N4O2S+ 1 199.0226 9.04
  227.0911 C12H11N4O+ 1 227.0927 -7.29
  293.0689 C12H13N4O3S+ 1 293.0703 -4.9
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  134.0591 14272 999
  136.0754 1592 111
  150.0546 1324 92
  156.011 1560 109
  158.001 796 55
  162.0655 1048 73
  176.0108 588 41
  185.0811 1808 126
  198.0207 4696 328
  199.0244 312 21
  227.0911 2144 150
  293.0689 740 51
//