ACCESSION: MSBNK-Athens_Univ-AU201203
RECORD_TITLE: N4-Acetylsulfamethazine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.4 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$FOCUSED_ION: BASE_PEAK 321.1013
MS$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$SPLASH: splash10-0fl0-0940000000-405c8cb6d74e644067bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0646 H12N3O2S+ 4 118.0645 0.97
122.0703 C6H8N3+ 4 122.0713 -8.36
123.0782 C6H9N3+ 4 123.0791 -7.3
124.0859 C6H10N3+ 4 124.0869 -8.01
125.0699 C6H9N2O+ 1 125.0709 -8.23
125.0892 C4H15NOS+ 1 125.0869 18.74
134.059 C6H6N4+ 3 134.0587 2.16
135.0621 C5[13]CH6N4+ 1 135.0626 -3.89
136.0756 C8H10NO+ 4 136.0757 -0.64
150.0536 C6H6N4O+ 2 150.0536 0.09
152.0695 C6H8N4O+ 2 152.0693 1.61
156.0106 C4H4N4OS+ 3 156.01 3.59
162.0656 C8H8N3O+ 2 162.0662 -3.33
186.0318 C11H6O3+ 5 186.0311 3.52
187.0365 C9H5N3O2+ 2 187.0376 -6.07
198.0212 C14H2N2+ 5 198.0212 -0.08
199.0233 C13[13]CH2N2+ 1 199.0252 -9.52
200.0199 C10H4N2O3+ 2 200.0216 -8.62
204.043 C12H4N4+ 5 204.043 -0.18
205.0459 C11[13]CH4N4+ 1 205.047 -5.31
206.0395 C11H10O2S+ 4 206.0396 -0.33
212.1066 C14H14NO+ 4 212.107 -1.63
213.1127 C12H13N4+ 4 213.1135 -3.73
214.0975 C12H12N3O+ 3 214.0975 0.11
214.1169 C9H16N3O3+ 1 214.1186 -8.13
215.1243 C9H17N3O3+ 1 215.1264 -10.01
237.1134 C14H13N4+ 3 237.1135 -0.45
255.1229 C14H15N4O+ 1 255.124 -4.55
256.1269 C13[13]CH15N4O+ 1 256.1279 -4.1
321.1017 C14H17N4O3S+ 1 321.1016 0.36
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
118.0646 512 22
122.0703 1220 53
123.0782 4508 196
124.0859 14324 624
125.0699 304 13
125.0892 960 41
134.059 22920 999
135.0621 1672 72
136.0756 1936 84
150.0536 2060 89
152.0695 356 15
156.0106 2248 97
162.0656 2372 103
186.0318 5480 238
187.0365 496 21
198.0212 9416 410
199.0233 1212 52
200.0199 344 14
204.043 18492 805
205.0459 1624 70
206.0395 568 24
212.1066 448 19
213.1127 1916 83
214.0975 900 39
214.1169 468 20
215.1243 556 24
237.1134 364 15
255.1229 10072 439
256.1269 1936 84
321.1017 7668 334
//
