ACCESSION: MSBNK-Athens_Univ-AU201105
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 242.2836
MS$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$SPLASH: splash10-0udi-0900000000-3c3bc99dbf46ffdb9796
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
124.0484 C2H8N2O4+ 2 124.0479 4.63
125.0572 C5H7N3O+ 2 125.0584 -9.27
126.065 C5H8N3O+ 3 126.0662 -9.33
127.0495 C5H7N2O2+ 2 127.0502 -5.29
134.059 C6H6N4+ 5 134.0587 2.24
135.0619 C3H9N3O3+ 1 135.0638 -14.68
139.0372 C5H5N3O2+ 3 139.0376 -2.81
140.0438 C2H8N2O5+ 2 140.0428 7.59
141.0525 C5H7N3O2+ 3 141.0533 -5.4
145.0626 C8H7N3+ 4 145.0634 -5.51
154.0601 C6H8N3O2+ 4 154.0611 -6.47
156.0751 C3H12N2O5+ 4 156.0741 6.52
157.0459 C5H7N3O3+ 2 157.0482 -14.61
164.0711 C3H16O5S+ 7 164.0713 -1.38
172.051 C3H12N2O4S+ 5 172.0512 -1.46
172.0739 C9H8N4+ 6 172.0743 -2.89
173.0573 C9H7N3O+ 4 173.0584 -6.1
174.0601 C7H12NO2S+ 3 174.0583 10.11
215.0666 C8H11N2O5+ 5 215.0662 1.72
229.0736 C10H15NO3S+ 6 229.0767 -13.69
229.0807 C10H15NO3S+ 4 229.0767 17.26
230.0795 C11H10N4O2+ 6 230.0798 -1.54
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
124.0484 356 22
125.0572 2816 179
126.065 2128 135
127.0495 1016 64
134.059 4684 297
135.0619 444 28
139.0372 468 29
140.0438 1096 69
141.0525 1416 90
145.0626 444 28
154.0601 15708 999
156.0751 4544 288
157.0459 548 34
164.0711 352 22
172.051 492 31
172.0739 372 23
173.0573 4244 269
174.0601 504 32
215.0666 552 35
229.0736 348 22
229.0807 312 19
230.0795 660 41
//
