ACCESSION: MSBNK-Athens_Univ-AU201204
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, 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 2012
CH$NAME: N4-Acetylsulfamethazine
CH$NAME: N-Acetyl Sulfamethazine
CH$NAME: N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H16N4O3S
CH$EXACT_MASS: 320.0943114
CH$SMILES: Cc1cc(nc(n1)NS(=O)(=O)c2ccc(cc2)/N=C(\C)/O)C
CH$IUPAC: InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
CH$LINK: CAS
100-90-3
CH$LINK: CHEBI
83457
CH$LINK: PUBCHEM
CID:66855
CH$LINK: INCHIKEY
LJKAKWDUZRJNPJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
60219
CH$LINK: COMPTOX
DTXSID50142848
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 4.4 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$FOCUSED_ION: BASE_PEAK 321.1009
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1016
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 2.0.3
PK$SPLASH: splash10-0089-0940000000-1e1560d489797d03c6e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0703 C6H8N3+ 4 122.0713 -7.59
123.0779 C6H9N3+ 3 123.0791 -9.94
124.0859 C6H10N3+ 4 124.0869 -7.95
125.0887 C4H15NOS+ 1 125.0869 14.76
134.0589 C6H6N4+ 3 134.0587 1.66
135.0622 C5[13]CH6N4+ 1 135.0626 -2.7
136.0754 C8H10NO+ 4 136.0757 -2.12
150.0532 C6H6N4O+ 2 150.0536 -2.5
156.0097 C4H4N4OS+ 4 156.01 -2.12
162.0648 C8H8N3O+ 2 162.0662 -8.79
186.0322 C6H8N3O2S+ 5 186.0332 -5.36
196.0846 C9H12N2O3+ 4 196.0842 1.95
197.0937 C12H11N3+ 4 197.0947 -5.31
198.0204 C6H6N4O2S+ 5 198.0206 -0.92
204.043 C12H4N4+ 5 204.043 -0.43
205.0457 C11[13]CH4N4+ 1 205.0458 -0.49
212.1042 C9H14N3O3+ 3 212.103 5.66
213.1121 C9H15N3O3+ 3 213.1108 6.16
214.0966 C12H12N3O+ 3 214.0975 -4.08
214.1172 C9H16N3O3+ 2 214.1186 -6.69
255.1218 C14H15N4O+ 1 255.124 -8.78
256.1272 C13[13]CH15N4O+ 1 256.1269 1.17
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
122.0703 1792 96
123.0779 3756 202
124.0859 12108 651
125.0887 992 53
134.0589 18552 999
135.0622 1356 73
136.0754 484 26
150.0532 496 26
156.0097 1624 87
162.0648 704 37
186.0322 1208 65
196.0846 624 33
197.0937 360 19
198.0204 1188 63
204.043 5452 293
205.0457 348 18
212.1042 2760 148
213.1121 5352 288
214.0966 1268 68
214.1172 636 34
255.1218 5176 278
256.1272 760 40
//
