ACCESSION: MSBNK-Athens_Univ-AU201103
RECORD_TITLE: N4-Acetylsulfadimethoxine; 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 2011
CH$NAME: N4-Acetylsulfadimethoxine
CH$NAME: N(4)-Acetylsulfadimethoxine
CH$NAME: N-[4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H16N4O5S
CH$EXACT_MASS: 352.0841406
CH$SMILES: COC1=CC(OC)=NC(NS(=O)(=O)C2=CC=C(NC(C)=O)C=C2)=N1
CH$IUPAC: InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)
CH$LINK: CAS
24341-30-8
CH$LINK: CHEBI
83456
CH$LINK: PUBCHEM
CID:168167
CH$LINK: INCHIKEY
DQWIIKBKAIPUPY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
147099
CH$LINK: COMPTOX
DTXSID90891444
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 6.0 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$FOCUSED_ION: BASE_PEAK 242.2834
MS$FOCUSED_ION: PRECURSOR_M/Z 353.0914
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$SPLASH: splash10-0pb9-0921000000-8a20f240ec66ee51524b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.0572 C5H7N3O+ 3 125.0584 -8.93
126.0651 C5H8N3O+ 3 126.0662 -8.73
127.0494 C5H7N2O2+ 2 127.0502 -6.54
134.0588 C6H6N4+ 5 134.0587 0.67
135.0623 C3H9N3O3+ 1 135.0638 -11.58
136.0736 C5H12O4+ 5 136.073 4.32
140.0451 C5H6N3O2+ 3 140.0455 -2.47
148.0746 C7H8N4+ 6 148.0743 1.8
150.0541 H12N3O4S+ 6 150.0543 -1.68
154.0598 C3H10N2O5+ 4 154.0584 8.68
155.0676 C6H9N3O2+ 4 155.0689 -8.27
156.0093 C3H8O5S+ 6 156.0087 3.65
156.0755 C6H10N3O2+ 4 156.0768 -7.86
157.0472 C5H7N3O3+ 2 157.0482 -6.45
157.078 C4H15NO3S+ 4 157.0767 7.9
159.0556 C9H7N2O+ 5 159.0553 1.96
162.0644 C5H10N2O4+ 4 162.0635 5.35
164.069 C7H8N4O+ 6 164.0693 -1.8
170.0547 C6H8N3O3+ 2 170.056 -7.81
173.0585 C9H7N3O+ 5 173.0584 0.64
176.0821 C9H10N3O+ 5 176.0818 1.73
198.0208 C6H6N4O2S+ 7 198.0206 1.15
212.0355 C7H8N4O2S+ 5 212.0362 -3.42
215.0692 C11H9N3O2+ 5 215.0689 1.41
218.0221 C12H2N4O+ 7 218.0223 -1.05
230.0778 C8H12N3O5+ 6 230.0771 2.72
236.0322 C12H4N4O2+ 6 236.0329 -2.85
245.1028 C12H13N4O2+ 5 245.1033 -2.25
257.1012 C10H15N3O5+ 3 257.1006 2.13
272.0879 C13H12N4O3+ 3 272.0904 -9.33
287.1137 C14H15N4O3+ 1 287.1139 -0.7
288.1167 C13[13]CH15N4O3+ 1 288.1167 0
321.0671 C13H13N4O4S+ 1 321.0652 5.96
353.0908 C14H17N4O5S+ 1 353.0914 -1.61
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
125.0572 1376 105
126.0651 1224 93
127.0494 944 72
134.0588 10248 784
135.0623 1204 92
136.0736 312 23
140.0451 676 51
148.0746 764 58
150.0541 1284 98
154.0598 8400 643
155.0676 10736 821
156.0093 1052 80
156.0755 13048 999
157.0472 384 29
157.078 972 74
159.0556 456 34
162.0644 1400 107
164.069 1236 94
170.0547 688 52
173.0585 408 31
176.0821 360 27
198.0208 8176 625
212.0355 864 66
215.0692 1284 98
218.0221 2904 222
230.0778 528 40
236.0322 668 51
245.1028 880 67
257.1012 792 60
272.0879 600 45
287.1137 6024 461
288.1167 1336 102
321.0671 1268 97
353.0908 9240 707
//
