ACCESSION: MSBNK-Athens_Univ-AU101802
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.07
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 1018
CH$NAME: Sulfamethoxazole
CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H11N3O3S
CH$EXACT_MASS: 253.0521122
CH$SMILES: CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
CH$LINK: CAS
723-46-6
CH$LINK: CHEBI
9332
CH$LINK: KEGG
D00447
CH$LINK: PUBCHEM
CID:5329
CH$LINK: INCHIKEY
JLKIGFTWXXRPMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5138
CH$LINK: COMPTOX
DTXSID8026064
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 4.5 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$FOCUSED_ION: BASE_PEAK 254.0589
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0594
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$SPLASH: splash10-0a4i-0910000000-44dbcbdfb3ce5df0ba57
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0448 C6H6NO+ 1 108.0444 3.36
132.0668 C5H10NO3+ 2 132.0655 10.05
146.07 C8H8N3+ 3 146.0713 -8.54
147.0777 C5H11N2O3+ 3 147.0764 8.45
148.085 C5H12N2O3+ 3 148.0842 4.82
156.0101 C6H6NO2S+ 2 156.0114 -8.36
157.0131 C10H5S+ 2 157.0106 15.51
158.0062 C9H4NS+ 2 158.0059 1.73
160.0855 C6H12N2O3+ 2 160.0842 7.55
160.9998 C7HN2O3+ 2 160.9982 10.31
161.0891 C4H11N5O2+ 1 161.0907 -10.3
176.0263 C5H8N2O3S+ 3 176.025 7.24
188.0806 C10H10N3O+ 1 188.0818 -6.78
189.0835 C5H11N5O3+ 1 189.0856 -11.42
190.0963 C10H12N3O+ 1 190.0975 -6.26
194.0372 C8H8N3OS+ 2 194.0383 -5.45
254.0589 C10H12N3O3S+ 1 254.0594 -1.93
255.0601 C9H11N4O3S+ 1 255.0546 21.32
256.0537 C10H12N2O4S+ 2 256.0512 9.76
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
108.0448 584 5
132.0668 864 7
146.07 4976 43
147.0777 13372 117
148.085 3516 31
156.0101 113212 999
157.0131 8032 70
158.0062 4900 43
160.0855 13404 118
160.9998 1620 14
161.0891 1200 10
176.0263 1260 11
188.0806 11560 102
189.0835 1420 12
190.0963 3068 27
194.0372 2164 19
254.0589 21824 192
255.0601 2668 23
256.0537 964 8
//
