ACCESSION: MSBNK-Athens_Univ-AU100802
RECORD_TITLE: Sulfamethazine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.1 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$FOCUSED_ION: BASE_PEAK 279.0907
MS$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$SPLASH: splash10-0zi0-0590000000-2e8e1e943731aa842e16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0703 C6H8N3+ 2 122.0713 -8.36
  124.0861 C6H10N3+ 2 124.0869 -6.64
  125.0892 C5[13]CH10N3+ 1 125.0908 -12.67
  149.0227 C6H3N3O2+ 3 149.022 4.53
  156.0104 C4H4N4OS+ 3 156.01 2.2
  157.0129 C3[13]CH4N4OS+ 1 157.0139 -6.8
  158.0061 C4H4N4O[34]S+ 1 158.0064 -1.63
  174.0209 C4H6N4O2S+ 4 174.0206 1.62
  186.0321 C6H8N3O2S+ 2 186.0332 -5.66
  187.0346 C5[13]CH8N3O2S+ 1 187.0371 -13.14
  188.0285 C6H8N3O2[34]S+ 1 188.0295 -5.2
  204.0431 C12H4N4+ 3 204.043 0.39
  213.1128 C12H13N4+ 1 213.1135 -2.93
  214.1159 C7H14N6O2+ 1 214.1173 -6.38
  215.1281 C12H15N4+ 1 215.1291 -4.94
  279.0909 C12H15N4O2S+ 1 279.091 -0.34
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  122.0703 2360 7
  124.0861 113032 366
  125.0892 5948 19
  149.0227 2552 8
  156.0104 164032 531
  157.0129 9240 29
  158.0061 5480 17
  174.0209 1932 6
  186.0321 69684 225
  187.0346 5296 17
  188.0285 1992 6
  204.0431 308044 999
  213.1128 26952 87
  214.1159 4336 14
  215.1281 2028 6
  279.0909 249192 808
//