ACCESSION: MSBNK-Athens_Univ-AU201302
RECORD_TITLE: N4-Acetylsulfadiazine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 293.0698
MS$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$SPLASH: splash10-0007-0950000000-2954807312abd471eea4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0589 C6H6N4+ 3 134.0587 1.23
  135.0639 C3H9N3O3+ 2 135.0638 0.31
  136.0748 C6H8N4+ 2 136.0743 3.63
  137.078 C3H11N3O3+ 1 137.0795 -10.84
  150.0542 C6H6N4O+ 3 150.0536 4
  152.0685 C6H8N4O+ 2 152.0693 -4.9
  156.0114 C6H6NO2S+ 2 156.0114 0.04
  158.0007 C9H2O3+ 5 157.9998 5.22
  162.065 C8H8N3O+ 2 162.0662 -7.63
  176.0118 C10N4+ 5 176.0117 0.38
  185.0808 C7H11N3O3+ 3 185.0795 7.18
  198.0212 C6H6N4O2S+ 4 198.0206 3
  199.0244 C5[13]CH6N4O2S+ 1 199.0245 -0.38
  200.0176 C11H6NOS+ 2 200.0165 5.56
  227.0919 C12H11N4O+ 1 227.0927 -3.86
  228.0953 C11[13]CH11N4O+ 1 228.0955 -0.88
  293.0702 C12H13N4O3S+ 1 293.0703 -0.31
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  134.0589 6368 369
  135.0639 908 52
  136.0748 3824 221
  137.078 480 27
  150.0542 1548 89
  152.0685 324 18
  156.0114 740 42
  158.0007 1416 82
  162.065 1424 82
  176.0118 1212 70
  185.0808 552 32
  198.0212 15268 885
  199.0244 1692 98
  200.0176 812 47
  227.0919 3332 193
  228.0953 652 37
  293.0702 17232 999
//