ACCESSION: MSBNK-Athens_Univ-AU100806
RECORD_TITLE: Sulfamethazine; LC-ESI-QTOF; MS2; CE: Ramp 20.8-31.1 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.8-31.1 eV
AC$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 4.256 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$FOCUSED_ION: BASE_PEAK 279.0906
MS$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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0zor-1890000000-0b368f5d8013b7aa3f07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0341 C3H4N+ 1 54.0338 4.45
  55.0176 C3H3O+ 2 55.0178 -4.83
  65.038 C5H5+ 1 65.0386 -8.83
  68.049 C4H6N+ 1 68.0495 -7.42
  69.0329 C4H5O+ 2 69.0335 -8.78
  78.0333 C5H4N+ 1 78.0338 -6.71
  79.0176 C5H3O+ 2 79.0178 -3.31
  80.0494 C5H6N+ 1 80.0495 -0.71
  81.0443 C4H5N2+ 1 81.0447 -4.96
  92.0501 C6H6N+ 1 92.0495 6.33
  93.0565 C6H7N+ 1 93.0573 -8.67
  94.0655 C6H8N+ 1 94.0651 3.6
  95.0606 C5H7N2+ 1 95.0604 2.07
  96.0447 C5H6NO+ 3 96.0444 3.43
  108.0459 C6H6NO+ 3 108.0444 13.92
  109.0489 C5[13]CH6NO+ 1 109.0483 5.23
  110.0608 C6H8NO+ 4 110.06 7.26
  120.0559 C6H6N3+ 2 120.0556 2.7
  122.0707 C6H8N3+ 2 122.0713 -4.9
  123.0788 C6H9N3+ 2 123.0791 -2.35
  124.0864 C6H10N3+ 2 124.0869 -3.89
  125.0892 C5[13]CH10N3+ 1 125.0908 -12.93
  147.09 CH15N4O2S+ 3 147.091 -6.64
  156.0103 C6H6NO2S+ 4 156.0114 -6.87
  157.0135 C5[13]CH6NO2S+ 1 157.0153 -11.02
  158.0061 C6H6NO2[34]S+ 1 158.0077 -10.27
  174.0216 C12H2N2+ 3 174.0212 2.04
  186.0322 C9H4N3O2+ 2 186.0298 13.09
  187.0345 C8[13]CH4N3O2+ 1 187.0337 4.14
  196.0859 C12H10N3+ 2 196.0869 -5.46
  204.0431 C9H8N4S+ 3 204.0464 -16.39
  205.0459 C8[13]CH8N4S+ 1 205.0503 -21.6
  206.0396 C9H8N4[34]S+ 1 206.0428 -15.48
  213.113 C12H13N4+ 1 213.1135 -2.09
  214.1169 C11[13]CH13N4+ 1 214.1174 -2.35
  215.1291 C12H15N4+ 1 215.1291 0.03
  279.0912 C12H15N4O2S+ 1 279.091 0.68
  280.0943 C11[13]CH15N4O2S+ 1 280.0949 -2.09
  281.0884 C12H15N4O2[34]S+ 1 281.0874 3.67
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  54.0341 1140 5
  55.0176 1060 5
  65.038 6840 34
  68.049 16060 81
  69.0329 1300 6
  78.0333 1616 8
  79.0176 2708 13
  80.0494 1228 6
  81.0443 2936 14
  92.0501 26404 133
  93.0565 3572 18
  94.0655 2260 11
  95.0606 3844 19
  96.0447 1760 8
  108.0459 35836 181
  109.0489 2588 13
  110.0608 5700 28
  120.0559 3080 15
  122.0707 7660 38
  123.0788 3220 16
  124.0864 134888 684
  125.0892 10100 51
  147.09 1092 5
  156.0103 109836 557
  157.0135 8960 45
  158.0061 3496 17
  174.0216 2256 11
  186.0322 26560 134
  187.0345 1744 8
  196.0859 1164 5
  204.0431 196952 999
  205.0459 16300 82
  206.0396 7700 39
  213.113 40356 204
  214.1169 4540 23
  215.1291 1884 9
  279.0912 113816 577
  280.0943 15104 76
  281.0884 4356 22
//