ACCESSION: MSBNK-Athens_Univ-AU201403
RECORD_TITLE: N4-Acetyl-Sulfamethoxazole; 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 2014
CH$NAME: N4-Acetyl-Sulfamethoxazole
CH$NAME: N4-Acetylsulfamethoxazole
CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H13N3O4S
CH$EXACT_MASS: 295.0626769
CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1
CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
CH$LINK: CAS
21312-10-7
CH$LINK: CHEBI
31169
CH$LINK: KEGG
D01601
CH$LINK: PUBCHEM
CID:65280
CH$LINK: INCHIKEY
GXPIUNZCALHVBA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
58771
CH$LINK: COMPTOX
DTXSID8049044
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.1 min
AC$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 296.0694
MS$FOCUSED_ION: PRECURSOR_M/Z 296.07
MS$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: splash10-001j-0900000000-dfa2b385ed090efc32f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
132.0674 C8H8N2+ 3 132.0682 -6.13
134.0591 C8H8NO+ 1 134.06 -7.2
140.0148 C3H8O4S+ 4 140.0138 7.41
146.0706 C8H8N3+ 4 146.0713 -4.34
147.0784 C8H9N3+ 3 147.0791 -5.04
148.0842 C5H12N2O3+ 2 148.0842 -0.6
150.0535 C8H8NO2+ 1 150.055 -9.6
150.0785 C8H10N2O+ 2 150.0788 -1.47
156.0103 C6H6NO2S+ 3 156.0114 -6.98
160.086 C9H10N3+ 3 160.0869 -5.9
161.0006 C4H5N2O3S+ 3 161.0015 -5.77
161.0879 CH13N4O5+ 3 161.088 -0.6
162.0652 C8H8N3O+ 4 162.0662 -6.03
163.0675 C6H13NO2S+ 1 163.0662 8.05
176.0258 C5H8N2O3S+ 4 176.025 4.22
188.0804 C7H12N2O4+ 3 188.0792 6.68
189.086 C7H13N2O4+ 2 189.087 -5.15
190.0962 C10H12N3O+ 3 190.0975 -6.61
194.0369 C5H10N2O4S+ 4 194.0356 6.79
195.0393 C8H7N2O4+ 2 195.04 -3.87
198.0207 C8H8NO3S+ 3 198.0219 -6.25
199.0239 C11H5NO3+ 2 199.0264 -12.31
200.0182 C11H6NOS+ 2 200.0165 8.79
201.0651 C11H9N2O2+ 1 201.0659 -3.55
296.0717 C12H14N3O4S+ 1 296.07 5.84
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
132.0674 472 23
134.0591 20144 999
140.0148 344 17
146.0706 2360 117
147.0784 2556 126
148.0842 696 34
150.0535 1216 60
150.0785 316 15
156.0103 2888 143
160.086 5000 247
161.0006 424 21
161.0879 700 34
162.0652 1788 88
163.0675 372 18
176.0258 1140 56
188.0804 2732 135
189.086 1020 50
190.0962 888 44
194.0369 1380 68
195.0393 336 16
198.0207 6436 319
199.0239 552 27
200.0182 372 18
201.0651 552 27
296.0717 504 24
//
