ACCESSION: MSBNK-Athens_Univ-AU201205
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-QTOF; MS2; CE: 50 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 2012

CH$NAME: N4-Acetylsulfamethazine
CH$NAME: N-Acetyl Sulfamethazine
CH$NAME: N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₆N₄O₃S
CH$EXACT_MASS: 320.0943114
CH$SMILES: Cc1cc(nc(n1)NS(=O)(=O)c2ccc(cc2)/N=C(\C)/O)C
CH$IUPAC: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
CH$LINK: CAS 100-90-3
CH$LINK: CHEBI 83457
CH$LINK: PUBCHEM CID:66855
CH$LINK: INCHIKEY LJKAKWDUZRJNPJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60219
CH$LINK: COMPTOX DTXSID50142848

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 4.4 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$FOCUSED_ION: BASE_PEAK 321.1013
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1016
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$SPLASH: splash10-0230-0940000000-a34b7bf2ca53ed265393
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0701 C6H8N3+ 3 122.0713 -9.66
  123.0783 C6H9N3+ 4 123.0791 -6.65
  124.0858 C6H10N3+ 4 124.0869 -9.08
  134.059 C6H6N4+ 3 134.0587 2.35
  135.0621 C5[13]CH6N4+ 1 135.0609 8.88
  186.0333 C6H8N3O2S+ 5 186.0332 0.89
  186.0994 C8H14N2O3+ 2 186.0999 -2.79
  196.0862 C12H10N3+ 4 196.0869 -3.49
  197.0935 C12H11N3+ 4 197.0947 -6.12
  198.0891 C11H10N4+ 4 198.09 -4.61
  204.0414 C9H6N3O3+ 4 204.0404 5.13
  211.0952 C9H13N3O3+ 4 211.0951 0.32
  212.1042 C9H14N3O3+ 3 212.103 5.65
  213.1118 C9H15N3O3+ 3 213.1108 4.58
  214.0968 C12H12N3O+ 3 214.0975 -3.23
  214.115 C9H16N3O3+ 1 214.1186 -16.85
  255.1243 C14H15N4O+ 1 255.124 0.94
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  122.0701 920 120
  123.0783 2312 301
  124.0858 7648 999
  134.059 5976 780
  135.0621 592 77
  186.0333 336 43
  186.0994 336 43
  196.0862 1364 178
  197.0935 480 62
  198.0891 728 95
  204.0414 880 114
  211.0952 388 50
  212.1042 2336 305
  213.1118 4216 550
  214.0968 720 94
  214.115 536 70
  255.1243 1064 138
//