ACCESSION: MSBNK-Athens_Univ-AU100801
RECORD_TITLE: Sulfadimidine; LC-ESI-QTOF; MS2; CE: Ramp 20.8-31.3 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1008

CH$NAME: Sulfadimidine
CH$NAME: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄N₄O₂S
CH$EXACT_MASS: 278.0837
CH$SMILES: Cc1cc(nc(n1)NS(=O)(=O)c2ccc(cc2)N)C
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$LINK: KEGG C19530
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.8-31.3 eV
AC$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$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 279.0924
MS$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 1.8.1

PK$SPLASH: splash10-0pk9-2970000000-abb9e31dc053c1d21884
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0379 C4H5+ 1 53.0386 -13.32
  54.0335 C3H4N+ 1 54.0338 -6.95
  55.0176 C3H3O+ 2 55.0178 -4.93
  65.0379 C5H5+ 1 65.0386 -9.63
  68.0491 C4H6N+ 1 68.0495 -5.52
  69.0329 C4H5O+ 2 69.0335 -7.98
  78.0334 C5H4N+ 1 78.0338 -5.33
  79.0178 C5H3O+ 3 79.0178 -0.39
  80.0489 C5H6N+ 1 80.0495 -6.69
  81.0444 C4H5N2+ 1 81.0447 -4.13
  82.0284 C4H4NO+ 2 82.0287 -4.03
  92.0499 C6H6N+ 2 92.0495 4.18
  93.0558 C6H7N+ 2 93.0573 -16.45
  94.0647 C6H8N+ 2 94.0651 -4.42
  95.0608 C5H7N2+ 2 95.0604 4.79
  96.0443 C5H6NO+ 4 96.0444 -0.63
  108.0461 CH8N4S+ 4 108.0464 -2.86
  109.0497 C4H5N4+ 2 109.0509 -10.66
  110.0616 CH10N4S+ 4 110.0621 -3.99
  111.0651 C4H7N4+ 2 111.0665 -12.63
  120.0565 C8H8O+ 4 120.057 -3.88
  122.0716 C6H8N3+ 4 122.0713 3
  123.0794 C6H9N3+ 4 123.0791 2.04
  124.0872 C6H10N3+ 3 124.0869 2.39
  125.0905 C4H15NOS+ 3 125.0869 28.57
  126.0663 C5H8N3O+ 4 126.0662 0.89
  127.0697 C3H13NO2S+ 3 127.0662 28.24
  156.0117 C6H6NO2S+ 4 156.0114 2.21
  157.0148 C7HN4O+ 5 157.0145 1.99
  158.0072 C9H4NS+ 4 158.0059 8.57
  174.0224 C12H2N2+ 4 174.0212 6.61
  186.0334 C6H8N3O2S+ 3 186.0332 1.38
  187.0368 C9H5N3O2+ 3 187.0376 -4.37
  188.0128 C11N4+ 3 188.0117 5.44
  188.0291 C11H8OS+ 5 188.029 0.39
  204.0445 C12H4N4+ 3 204.043 7.17
  205.0473 C12H5N4+ 3 205.0509 -17.42
  206.0406 C11H10O2S+ 3 206.0396 4.94
  213.1141 C12H13N4+ 1 213.1135 2.94
  214.1167 C12H14N4+ 1 214.1213 -21.61
  215.0927 C11H11N4O+ 3 215.0927 0.01
  215.1291 C12H15N4+ 1 215.1291 -0.06
  279.0925 C12H15N4O2S+ 1 279.091 5.22
  280.0953 C11H14N5O2S+ 1 280.0863 32.3
  281.0725 C11H13N4O3S+ 3 281.0703 7.91
  282.0742 C11H14N4O3S+ 2 282.0781 -13.87
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  53.0379 1232 8
  54.0335 912 6
  55.0176 824 5
  65.0379 12012 87
  68.0491 17932 130
  69.0329 2260 16
  78.0334 2036 14
  79.0178 3116 22
  80.0489 1972 14
  81.0444 2688 19
  82.0284 836 6
  92.0499 42144 305
  93.0558 3920 28
  94.0647 2324 16
  95.0608 4172 30
  96.0443 1792 12
  108.0461 46776 339
  109.0497 3252 23
  110.0616 8416 61
  111.0651 716 5
  120.0565 2704 19
  122.0716 8376 60
  123.0794 3096 22
  124.0872 98124 711
  125.0905 8816 63
  126.0663 24680 178
  127.0697 820 5
  156.0117 114168 827
  157.0148 7908 57
  158.0072 2128 15
  174.0224 1524 11
  186.0334 15520 112
  187.0368 1068 7
  188.0128 2256 16
  188.0291 736 5
  204.0445 137792 999
  205.0473 9608 69
  206.0406 4628 33
  213.1141 25160 182
  214.1167 3088 22
  215.0927 4232 30
  215.1291 1820 13
  279.0925 84720 614
  280.0953 11628 84
  281.0725 10800 78
  282.0742 1684 12
//