ACCESSION: MSBNK-Athens_Univ-AU201402
RECORD_TITLE: N4-Acetyl-Sulfamethoxazole; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.1 min
AC$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 296.0692
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: splash10-0002-0940000000-7aeaac18bb12eed8efc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
134.0591 C8H8NO+ 1 134.06 -7.2
135.064 C3H9N3O3+ 2 135.0638 0.97
136.0747 C8H10NO+ 1 136.0757 -7.4
137.077 C3H11N3O3+ 2 137.0795 -18.48
146.07 C8H8N3+ 4 146.0713 -9.02
147.0778 C8H9N3+ 3 147.0791 -8.78
148.0857 C8H10N3+ 3 148.0869 -8.52
150.0535 C8H8NO2+ 1 150.055 -9.6
152.0695 C8H10NO2+ 2 152.0706 -7.3
156.0104 C6H6NO2S+ 3 156.0114 -6.22
160.0856 C9H10N3+ 3 160.0869 -8.15
160.9983 C7HN2O3+ 2 160.9982 0.97
162.0652 C8H8N3O+ 4 162.0662 -6.26
174.0195 C9H4NO3+ 3 174.0186 5.3
188.0807 C10H10N3O+ 3 188.0818 -5.84
190.0959 C7H14N2O4+ 3 190.0948 5.74
191.1001 C5H13N5O3+ 1 191.1013 -6.19
194.037 C8H8N3OS+ 4 194.0383 -6.58
195.0401 C8H7N2O4+ 3 195.04 0.17
198.0209 C8H8NO3S+ 3 198.0219 -5.19
199.0241 C7[13]CH8NO3S+ 1 199.0258 -8.71
200.0165 C11H6NOS+ 2 200.0165 0.1
202.0976 C11H12N3O+ 2 202.0975 0.52
214.0956 C9H14N2O4+ 2 214.0948 3.72
218.0365 C7H10N2O4S+ 4 218.0356 4.05
230.0932 C12H12N3O2+ 1 230.0924 3.45
232.1067 C12H14N3O2+ 1 232.1081 -5.88
236.0472 C10H10N3O2S+ 2 236.0488 -6.97
237.0515 C10H9N2O5+ 4 237.0506 3.63
254.0593 C10H12N3O3S+ 2 254.0594 -0.45
278.0611 C12H12N3O3S+ 1 278.0594 6.28
296.0696 C12H14N3O4S+ 1 296.07 -1.31
297.0714 C11[13]CH14N3O4S+ 1 297.0727 -4.38
298.066 C12H14N3O4[34]S+ 1 298.0685 -8.39
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
134.0591 9784 470
135.064 1204 57
136.0747 6108 293
137.077 664 31
146.07 1844 88
147.0778 1208 58
148.0857 648 31
150.0535 1692 81
152.0695 552 26
156.0104 1496 71
160.0856 3000 144
160.9983 764 36
162.0652 2120 101
174.0195 692 33
188.0807 9200 442
190.0959 3472 166
191.1001 556 26
194.037 4284 205
195.0401 372 17
198.0209 20776 999
199.0241 2104 101
200.0165 1388 66
202.0976 592 28
214.0956 720 34
218.0365 336 16
230.0932 972 46
232.1067 672 32
236.0472 2484 119
237.0515 500 24
254.0593 468 22
278.0611 320 15
296.0696 20556 988
297.0714 2900 139
298.066 828 39
//
