ACCESSION: MSBNK-Athens_Univ-AU100904
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 4.7 min
AC$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 311.0808
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: splash10-0k96-0910000000-24de656de5a8714caacb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
112.0515 C6H8O2+ 5 112.0519 -3.77
123.0436 C7H7O2+ 5 123.0441 -3.68
124.0205 C6H6NS+ 5 124.0215 -8.32
124.0508 C5H6N3O+ 5 124.0505 2.33
126.0666 C5H8N3O+ 5 126.0662 3.17
127.0502 C5H7N2O2+ 4 127.0502 0
132.0558 C7H6N3+ 6 132.0556 1.07
138.0295 C5H4N3O2+ 6 138.0298 -2.22
140.045 C5H6N3O2+ 6 140.0455 -3.12
141.0524 C5H7N3O2+ 6 141.0533 -6.45
142.058 C6H10N2S+ 5 142.0559 14.8
154.0604 C6H8N3O2+ 6 154.0611 -4.52
155.0634 C5[13]CH8N3O2+ 1 155.065 -10.63
156.0104 C4H4N4OS+ 6 156.01 2.28
156.0407 C5H6N3O3+ 8 156.0404 2.21
156.0761 C6H10N3O2+ 5 156.0768 -4.38
157.0639 C3H13N2O3S+ 6 157.0641 -1.68
160.049 C5H8N2O4+ 7 160.0479 7.07
178.0597 C8H8N3O2+ 6 178.0611 -7.93
201.077 C10H9N4O+ 7 201.0771 -0.53
202.0789 C8H14N2O2S+ 6 202.0771 9.06
212.0697 C5H14N3O4S+ 6 212.07 -1.24
213.0728 C8H11N3O4+ 7 213.0744 -7.34
229.0713 C11H9N4O2+ 5 229.072 -3.25
230.0797 C11H10N4O2+ 4 230.0798 -0.68
231.0852 C11H11N4O2+ 5 231.0877 -10.42
245.1026 C12H13N4O2+ 1 245.1033 -2.67
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
112.0515 384 21
123.0436 396 21
124.0205 344 18
124.0508 392 21
126.0666 1052 57
127.0502 368 20
132.0558 356 19
138.0295 888 48
140.045 14100 777
141.0524 7068 389
142.058 444 24
154.0604 18128 999
155.0634 976 53
156.0104 3644 200
156.0407 768 42
156.0761 9924 546
157.0639 328 18
160.049 360 19
178.0597 620 34
201.077 1500 82
202.0789 324 17
212.0697 2740 150
213.0728 468 25
229.0713 400 22
230.0797 1164 64
231.0852 348 19
245.1026 348 19
//
