ACCESSION: MSBNK-Athens_Univ-AU101803
RECORD_TITLE: Sulfamethoxazole; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 254.0595
MS$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$SPLASH: splash10-0a4i-0900000000-181bb6cd1b54b2b6495c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0435 C6H6NO+ 1 108.0444 -8.52
119.0605 C7H7N2+ 1 119.0604 0.9
121.0752 C7H9N2+ 2 121.076 -6.9
130.0531 C2H12NO3S+ 3 130.0532 -1.46
131.0587 C5H9NO3+ 2 131.0577 7.35
132.0674 C8H8N2+ 2 132.0682 -5.89
133.0619 C4H9N2O3+ 3 133.0608 8.14
133.0741 C5H11NO3+ 2 133.0733 5.95
143.0595 C9H7N2+ 2 143.0604 -6.09
146.0698 C5H10N2O3+ 3 146.0686 8.57
147.078 C8H9N3+ 3 147.0791 -7.58
148.0855 C5H12N2O3+ 3 148.0842 8.51
156.0103 C6H6NO2S+ 2 156.0114 -6.79
157.0132 C5[13]CH6NO2S+ 1 157.0153 -12.99
158.0065 C9H4NS+ 2 158.0059 3.66
159.0537 C9H7N2O+ 1 159.0553 -10.19
160.0858 C9H10N3+ 2 160.0869 -7.1
161.0005 C4H5N2O3S+ 2 161.0015 -6.56
161.09 C4H11N5O2+ 1 161.0907 -4.36
173.0581 C9H7N3O+ 2 173.0584 -1.42
176.0271 C8H6N3S+ 3 176.0277 -3.58
188.0817 C10H10N3O+ 1 188.0818 -0.72
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
108.0435 868 44
119.0605 484 24
121.0752 348 17
130.0531 312 15
131.0587 496 25
132.0674 364 18
133.0619 512 26
133.0741 552 28
143.0595 764 39
146.0698 3948 202
147.078 5584 285
148.0855 1476 75
156.0103 19508 999
157.0132 2132 109
158.0065 880 45
159.0537 328 16
160.0858 8040 411
161.0005 852 43
161.09 736 37
173.0581 492 25
176.0271 804 41
188.0817 652 33
//
