ACCESSION: MSBNK-Athens_Univ-AU201102
RECORD_TITLE: N4-Acetylsulfadimethoxine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 242.2839
MS$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$SPLASH: splash10-0udi-0209000000-c42aee954c16170d4930
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
134.0598 C8H8NO+ 6 134.06 -2.07
154.0615 H14N2O5S+ 5 154.0618 -1.95
155.0681 C6H9N3O2+ 4 155.0689 -5.28
156.0087 C3H8O5S+ 6 156.0087 -0.08
156.0761 C6H10N3O2+ 4 156.0768 -4.4
157.0769 C4H15NO3S+ 4 157.0767 0.86
162.0659 C8H8N3O+ 4 162.0662 -1.63
198.0208 C6H6N4O2S+ 7 198.0206 0.9
199.026 C3H9N3O5S+ 7 199.0257 1.25
200.0166 C11H6NOS+ 5 200.0165 0.83
212.0368 C7H8N4O2S+ 6 212.0362 2.72
218.0236 C14H4NO2+ 8 218.0237 -0.24
257.1027 C13H13N4O2+ 4 257.1033 -2.35
287.115 C14H15N4O3+ 1 287.1139 3.79
288.1184 C13[13]CH15N4O3+ 1 288.1167 5.9
321.0657 C13H13N4O4S+ 1 321.0652 1.64
353.0916 C14H17N4O5S+ 1 353.0914 0.52
354.0941 C13[13]CH17N4O5S+ 1 354.0942 -0.28
355.0915 C14H17N4O5[34]S+ 1 355.0905 2.82
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
134.0598 1072 23
154.0615 828 18
155.0681 2404 52
156.0087 320 7
156.0761 4972 108
157.0769 496 10
162.0659 452 9
198.0208 4348 95
199.026 556 12
200.0166 360 7
212.0368 480 10
218.0236 1260 27
257.1027 404 8
287.115 2712 59
288.1184 500 10
321.0657 1072 23
353.0916 45612 999
354.0941 7320 160
355.0915 2444 54
//
