ACCESSION: MSBNK-Athens_Univ-AU100803
RECORD_TITLE: Sulfamethazine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.06
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 1008

CH$NAME: Sulfamethazine
CH$NAME: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄N₄O₂S
CH$EXACT_MASS: 278.0837467
CH$SMILES: CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1
CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
CH$LINK: CAS 57-68-1
CH$LINK: CHEBI 102265
CH$LINK: KEGG D02436
CH$LINK: PUBCHEM CID:5327
CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5136
CH$LINK: COMPTOX DTXSID6021290

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 4.2 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$FOCUSED_ION: BASE_PEAK 279.0908
MS$FOCUSED_ION: PRECURSOR_M/Z 279.091
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$SPLASH: splash10-0kmi-0950000000-9e91e580b580594989a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0441 C6H6NO+ 3 108.0444 -2.72
  122.0704 C6H8N3+ 2 122.0713 -7.25
  123.0781 C6H9N3+ 2 123.0791 -7.87
  124.0861 C6H10N3+ 2 124.0869 -6.64
  125.0889 C5[13]CH10N3+ 1 125.0908 -15.16
  149.0221 C6H3N3O2+ 2 149.022 1.05
  156.0106 C4H4N4OS+ 3 156.01 3.44
  158.0064 C6H6NO2[34]S+ 1 158.0077 -8.41
  186.0323 C6H8N3O2S+ 2 186.0332 -4.83
  187.0355 C5[13]CH8N3O2S+ 1 187.0371 -8.35
  196.0858 C12H10N3+ 2 196.0869 -5.57
  204.0429 C12H4N4+ 2 204.043 -0.96
  205.0455 C11[13]CH4N4+ 1 205.047 -6.9
  213.1123 C12H13N4+ 1 213.1135 -5.62
  214.1155 C7H14N6O2+ 1 214.1173 -8.15
  215.1283 C12H15N4+ 1 215.1291 -3.69
  279.0903 C12H15N4O2S+ 1 279.091 -2.67
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  108.0441 1656 12
  122.0704 8540 66
  123.0781 2796 21
  124.0861 128792 999
  125.0889 7848 60
  149.0221 1788 13
  156.0106 64452 499
  158.0064 2080 16
  186.0323 19472 151
  187.0355 1704 13
  196.0858 1572 12
  204.0429 91396 708
  205.0455 6352 49
  213.1123 29120 225
  214.1155 3868 30
  215.1283 1036 8
  279.0903 4612 35
//