ACCESSION: MSBNK-Athens_Univ-AU100905
RECORD_TITLE: Sulfadimethoxine; LC-ESI-QTOF; MS2; CE: 50 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 50 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 311.0805
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: splash10-0udl-0900000000-cf83e971f45b0faf66d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
112.051 C4H6N3O+ 5 112.0505 4.03
123.0427 C5H5N3O+ 5 123.0427 0.17
124.0502 C5H6N3O+ 4 124.0505 -2.46
126.0287 C4H4N3O2+ 4 126.0298 -9.08
126.0666 C5H8N3O+ 5 126.0662 3.03
127.0491 C5H7N2O2+ 4 127.0502 -8.35
132.0559 C7H6N3+ 6 132.0556 2.43
133.0628 C7H7N3+ 5 133.0634 -4.63
138.0293 C5H4N3O2+ 6 138.0298 -3.59
140.045 C5H6N3O2+ 6 140.0455 -3.05
141.0521 C5H7N3O2+ 5 141.0533 -8.07
142.0539 C3H12NO3S+ 6 142.0532 4.68
154.0606 C6H8N3O2+ 6 154.0611 -3.14
156.0102 C4H4N4OS+ 5 156.01 1.21
156.0405 C5H6N3O3+ 8 156.0404 0.89
156.0769 C6H10N3O2+ 5 156.0768 0.95
157.0629 C9H7N3+ 6 157.0634 -3.26
160.0507 C8H6N3O+ 6 160.0505 0.86
178.0613 C8H8N3O2+ 5 178.0611 0.83
184.0741 C10H8N4+ 7 184.0743 -1.23
201.0768 C10H9N4O+ 7 201.0771 -1.58
212.0705 C5H14N3O4S+ 5 212.07 2.57
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
112.051 456 52
123.0427 676 77
124.0502 560 64
126.0287 508 58
126.0666 544 62
127.0491 344 39
132.0559 828 95
133.0628 444 51
138.0293 920 105
140.045 3980 457
141.0521 4068 467
142.0539 332 38
154.0606 8696 999
156.0102 320 36
156.0405 456 52
156.0769 1492 171
157.0629 512 58
160.0507 340 39
178.0613 820 94
184.0741 412 47
201.0768 784 90
212.0705 660 75
//
