ACCESSION: MSBNK-Athens_Univ-AU101001
RECORD_TITLE: Sulfadoxine; LC-ESI-QTOF; MS2; CE: Ramp 21.8-32.7 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 1010

CH$NAME: Sulfadoxine
CH$NAME: 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄N₄O₄S
CH$EXACT_MASS: 310.0736
CH$SMILES: COc1c(ncnc1OC)NS(=O)(=O)c2ccc(cc2)N
CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
CH$LINK: CAS 2447-57-6
CH$LINK: KEGG C07630
CH$LINK: PUBCHEM CID:17134
CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16218
CH$LINK: COMPTOX DTXSID6023608

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.8-32.7 eV
AC$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 4.8 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$FOCUSED_ION: BASE_PEAK 311.083
MS$FOCUSED_ION: PRECURSOR_M/Z 311.0809
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$SPLASH: splash10-0a4i-2901000000-8862dd6e93b57f07349b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.31
  54.0339 C3H4N+ 1 54.0338 0.82
  65.0381 C5H5+ 1 65.0386 -7.48
  68.0491 C4H6N+ 1 68.0495 -4.78
  69.0329 C4H5O+ 2 69.0335 -8.42
  78.0332 C5H4N+ 2 78.0338 -8.02
  79.0179 C5H3O+ 3 79.0178 1
  80.0363 C4H4N2+ 2 80.0369 -7.87
  80.0493 C5H6N+ 1 80.0495 -2.69
  92.0498 C6H6N+ 3 92.0495 3.42
  93.0559 C3H9O3+ 3 93.0546 14.07
  96.0447 C5H6NO+ 4 96.0444 2.7
  108.0463 CH8N4S+ 4 108.0464 -0.73
  109.049 C3H9O4+ 4 109.0495 -4.82
  109.0643 C7H9O+ 5 109.0648 -4.69
  110.0614 CH10N4S+ 4 110.0621 -6.35
  113.0359 C4H5N2O2+ 3 113.0346 12.35
  120.0568 C8H8O+ 6 120.057 -1.47
  124.0215 C6H6NS+ 5 124.0215 -0.05
  124.0512 C7H8O2+ 5 124.0519 -5.09
  126.0665 C5H8N3O+ 5 126.0662 2.55
  138.0301 C5H4N3O2+ 6 138.0298 2.37
  140.0457 C5H6N3O2+ 6 140.0455 1.62
  141.0528 C5H7N3O2+ 6 141.0533 -3.25
  154.0615 C6H8N3O2+ 6 154.0611 2.25
  155.0682 C6H9N3O2+ 6 155.0689 -4.57
  156.0118 C6H6NO2S+ 6 156.0114 2.78
  156.0771 C6H10N3O2+ 5 156.0768 2.35
  157.0147 C7HN4O+ 7 157.0145 1.48
  157.0796 C7H13N2S+ 6 157.0794 1.3
  158.0078 C3H2N4O4+ 7 158.0071 5.03
  201.0773 C10H9N4O+ 6 201.0771 0.91
  212.0697 C5H14N3O4S+ 6 212.07 -1.29
  213.0752 C8H11N3O4+ 6 213.0744 3.86
  218.0236 C6H8N3O4S+ 6 218.023 2.88
  230.0808 C11H10N4O2+ 4 230.0798 4.45
  231.085 C12H13N3S+ 5 231.0825 10.82
  245.1045 C12H13N4O2+ 1 245.1033 4.85
  246.1073 C12H14N4O2+ 1 246.1111 -15.59
  311.0829 C12H15N4O4S+ 1 311.0809 6.52
  312.0854 C11H14N5O4S+ 1 312.0761 29.67
  313.0812 C11H15N5O4S+ 3 313.0839 -8.68
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  53.0386 1568 5
  54.0339 1480 5
  65.0381 22708 77
  68.0491 29540 100
  69.0329 3072 10
  78.0332 3040 10
  79.0179 5040 17
  80.0363 2072 7
  80.0493 4236 14
  92.0498 135492 462
  93.0559 11152 38
  96.0447 3900 13
  108.0463 168064 573
  109.049 11176 38
  109.0643 1556 5
  110.0614 20824 71
  113.0359 2060 7
  120.0568 5448 18
  124.0215 4480 15
  124.0512 1676 5
  126.0665 8608 29
  138.0301 2072 7
  140.0457 100588 343
  141.0528 16820 57
  154.0615 95348 325
  155.0682 22836 77
  156.0118 292816 999
  156.0771 118232 403
  157.0147 23312 79
  157.0796 7280 24
  158.0078 11028 37
  201.0773 3952 13
  212.0697 7544 25
  213.0752 1544 5
  218.0236 5696 19
  230.0808 16196 55
  231.085 2376 8
  245.1045 53084 181
  246.1073 7260 24
  311.0829 146368 499
  312.0854 24864 84
  313.0812 6508 22
//