ACCESSION: MSBNK-HBM4EU-HB001608
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 25%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
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$EXACT_MASS: 253.0521
CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N
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$LINK: CHEMSPIDER
5138
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.487 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.102
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-0udi-1890000000-e361d72ceddc9c62dd1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 2.32
92.0495 C6H6N+ 1 92.0495 -0.08
93.0573 C6H7N+ 1 93.0573 -0.52
94.0651 C6H8N+ 1 94.0651 -0.22
99.0553 C4H7N2O+ 1 99.0553 -0.29
107.0603 C6H7N2+ 1 107.0604 -0.37
108.0443 C6H6NO+ 1 108.0444 -0.47
146.0711 C8H8N3+ 1 146.0713 -0.91
147.079 C8H9N3+ 1 147.0791 -0.4
148.0868 C8H10N3+ 1 148.0869 -0.92
156.0113 C6H6NO2S+ 1 156.0114 -0.34
160.0868 C9H10N3+ 1 160.0869 -0.73
161.0017 C4H5N2O3S+ 1 161.0015 0.92
172.0873 C10H10N3+ 1 172.0869 2.33
176.0271 C8H6N3S+ 1 176.0277 -3.18
188.0818 C10H10N3O+ 1 188.0818 -0.27
190.0974 C10H12N3O+ 1 190.0975 -0.44
194.0382 C8H8N3OS+ 1 194.0383 -0.52
236.0491 C10H10N3O2S+ 1 236.0488 0.99
254.0593 C10H12N3O3S+ 1 254.0594 -0.42
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
65.0387 1173.7 1
92.0495 36728.6 53
93.0573 40431.2 59
94.0651 11864.8 17
99.0553 42422.3 62
107.0603 8328.5 12
108.0443 62963.6 92
146.0711 10736.8 15
147.079 47034.4 68
148.0868 18719 27
156.0113 305738.3 448
160.0868 47337 69
161.0017 2131 3
172.0873 1197.2 1
176.0271 2550.5 3
188.0818 57661.3 84
190.0974 41611.9 61
194.0382 18021.3 26
236.0491 1620.9 2
254.0593 681431.2 999
//
