ACCESSION: MSBNK-Athens_Univ-AU201202
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.5 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$SPLASH: splash10-00di-0329000000-5e36f61e39632a45b78f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0637 C8H8N+ 1 118.0651 -11.8
122.0709 C6H8N3+ 4 122.0713 -3.37
123.0784 C6H9N3+ 4 123.0791 -5.34
124.086 C6H10N3+ 4 124.0869 -7.52
125.0893 C4H15NOS+ 1 125.0869 19.16
134.0594 C8H8NO+ 1 134.06 -5
136.0749 C8H10NO+ 1 136.0757 -6.2
150.0541 C6H6N4O+ 3 150.0536 3.11
156.011 C6H6NO2S+ 3 156.0114 -2.67
162.0653 C8H8N3O+ 2 162.0662 -5.45
186.0314 C11H6O3+ 5 186.0311 1.51
198.0205 C6H6N4O2S+ 5 198.0206 -0.36
200.0178 C11H6NOS+ 3 200.0165 6.49
204.0429 C12H4N4+ 5 204.043 -0.55
205.045 C11[13]CH4N4+ 1 205.047 -9.68
206.0415 C11H10O2S+ 3 206.0396 9.2
255.1232 C14H15N4O+ 1 255.124 -3.2
256.1264 C13[13]CH15N4O 1 256.1269 -1.95
321.1014 C14H17N4O3S+ 1 321.1016 -0.59
322.1037 C13[13]CH17N4O3S+ 1 322.1043 -1.86
323.1013 C14H17N4O3[34]S+ 1 323.1004 2.79
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
118.0637 1164 18
122.0709 324 5
123.0784 684 10
124.086 6092 94
125.0893 556 8
134.0594 3420 53
136.0749 1560 24
150.0541 868 13
156.011 436 6
162.0653 908 14
186.0314 3472 54
198.0205 9464 147
200.0178 500 7
204.0429 15584 242
205.045 1296 20
206.0415 764 11
255.1232 5292 82
256.1264 660 10
321.1014 64160 999
322.1037 9864 153
323.1013 3244 51
//
