ACCESSION: MSBNK-Athens_Univ-AU100903
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, 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 1009
CH$NAME: Sulfadimethoxine
CH$NAME: 4-amino-n-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H14N4O4S
CH$EXACT_MASS: 310.0735759
CH$SMILES: COc1cc(nc(n1)OC)NS(=O)(=O)c2ccc(cc2)N
CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
CH$LINK: CAS
122-11-2
CH$LINK: CHEBI
32161
CH$LINK: PUBCHEM
CID:5323
CH$LINK: INCHIKEY
ZZORFUFYDOWNEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5132
CH$LINK: COMPTOX
DTXSID1023607
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$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 311.0811
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$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-0a4i-0910000000-7b5873eb9276bcb413be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0448 H12O4S+ 6 108.0451 -2.7
124.0204 C6H6NS+ 6 124.0215 -8.86
126.0659 C5H8N3O+ 5 126.0662 -2.36
127.0504 C5H7N2O2+ 4 127.0502 1.24
138.0294 C5H4N3O2+ 6 138.0298 -2.62
141.0517 C9[13]CH6N+ 1 141.0534 -11.93
154.0604 C6H8N3O2+ 6 154.0611 -4.83
155.0672 C7[13]CH10O3+ 1 155.0663 5.75
156.0105 C4H4N4OS+ 6 156.01 3.04
156.0762 C6H10N3O2+ 5 156.0768 -3.73
157.0131 C3[13]CH4N4OS+ 1 157.0139 -5.46
157.0798 C5[13]CH10N3O2+ 1 157.0807 -5.77
158.0071 C6H6NO2[34]S+ 1 158.0077 -3.61
201.0772 C10H9N4O+ 7 201.0771 0.63
212.069 C11H8N4O+ 6 212.0693 -1.37
218.0235 C6H8N3O4S+ 6 218.023 2.26
230.0808 C11H10N4O2+ 4 230.0798 4.02
231.0843 C12H13N3S+ 5 231.0825 8.05
245.1039 C12H13N4O2+ 1 245.1033 2.32
246.107 C12H14N4O2+ 1 246.1111 -16.63
311.0829 C12H15N4O4S+ 1 311.0809 6.69
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
108.0448 472 13
124.0204 488 13
126.0659 1284 35
127.0504 304 8
138.0294 568 15
141.0517 3768 104
154.0604 21824 605
155.0672 1976 54
156.0105 36028 999
156.0762 22876 634
157.0131 1636 45
157.0798 1244 34
158.0071 836 23
201.0772 980 27
212.069 1404 38
218.0235 304 8
230.0808 3340 92
231.0843 444 12
245.1039 3764 104
246.107 424 11
311.0829 1376 38
//
