ACCESSION: MSBNK-Athens_Univ-AU201104
RECORD_TITLE: N4-Acetylsulfadimethoxine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 242.2838
MS$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$SPLASH: splash10-0a59-0910000000-4f9f8bb4a92e8bb448af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
124.0478 C2H8N2O4+ 1 124.0479 -0.09
125.0577 C5H7N3O+ 3 125.0584 -5.49
126.0651 C5H8N3O+ 3 126.0662 -8.54
127.0491 C5H7N2O2+ 2 127.0502 -8.49
127.0652 CH11N4OS+ 4 127.0648 2.74
134.0591 H12N3O3S+ 5 134.0594 -1.91
139.0375 C5H5N3O2+ 3 139.0376 -1.13
140.0162 C6H6NOS+ 4 140.0165 -1.53
140.0439 C2H8N2O5+ 2 140.0428 8.16
141.0527 C5H7N3O2+ 3 141.0533 -4.07
148.0744 C7H8N4+ 6 148.0743 0.45
150.0546 H12N3O4S+ 6 150.0543 1.85
155.0671 C3H11N2O5+ 3 155.0662 5.57
156.0103 C4H4N4OS+ 5 156.01 1.41
156.0755 C6H10N3O2+ 4 156.0768 -7.87
157.0466 C5H7N3O3+ 2 157.0482 -10.35
157.0791 C7H13N2S+ 4 157.0794 -1.74
159.0538 CH11N4O3S+ 5 159.0546 -5.09
162.0655 C8H8N3O+ 4 162.0662 -4.18
164.0698 CH14N3O4S+ 7 164.07 -0.79
173.0577 C9H7N3O+ 4 173.0584 -3.95
174.0605 C7H12NO2S+ 2 174.0583 12.44
198.0204 C6H6N4O2S+ 6 198.0206 -1.23
215.068 C11H9N3O2+ 6 215.0689 -4.16
216.0731 C8H12N2O5+ 4 216.0741 -4.58
218.0214 C11H6O5+ 7 218.021 2
230.0784 C8H12N3O5+ 6 230.0771 5.62
231.084 C14H15OS+ 6 231.0838 0.81
245.1029 C12H13N4O2+ 5 245.1033 -1.76
269.0992 C11H15N3O5+ 3 269.1006 -5.28
272.0878 C14H14N3OS+ 3 272.0852 9.48
287.1143 C14H15N4O3+ 1 287.1139 1.66
353.0916 C14H17N4O5S+ 1 353.0914 0.6
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
124.0478 380 27
125.0577 2828 206
126.0651 2332 170
127.0491 1276 93
127.0652 324 23
134.0591 13700 999
139.0375 556 40
140.0162 324 23
140.0439 1496 109
141.0527 1340 97
148.0744 488 35
150.0546 752 54
155.0671 7056 514
156.0103 1500 109
156.0755 8640 630
157.0466 420 30
157.0791 784 57
159.0538 500 36
162.0655 740 53
164.0698 960 70
173.0577 3204 233
174.0605 556 40
198.0204 1664 121
215.068 2208 161
216.0731 360 26
218.0214 932 67
230.0784 1444 105
231.084 316 23
245.1029 916 66
269.0992 312 22
272.0878 424 30
287.1143 968 70
353.0916 328 23
//
