ACCESSION: MSBNK-HBM4EU-HB001614
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (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$CHROMATOGRAPHY: RETENTION_TIME 5.886 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1022
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: splash10-0a4v-0900000000-e46e1a414730dc809dc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0383 C5H5+ 1 65.0386 -4.61
80.0494 C5H6N+ 1 80.0495 -1.24
92.0495 C6H6N+ 1 92.0495 0.71
93.0573 C6H7N+ 1 93.0573 -0.11
94.0652 C6H8N+ 1 94.0651 0.46
99.0553 C4H7N2O+ 1 99.0553 -0.02
107.0605 C6H7N2+ 1 107.0604 0.79
108.0445 C6H6NO+ 1 108.0444 0.64
131.0604 C8H7N2+ 1 131.0604 0.35
146.0714 C8H8N3+ 1 146.0713 0.8
147.0792 C8H9N3+ 1 147.0791 0.48
148.087 C8H10N3+ 1 148.0869 0.37
156.0115 C6H6NO2S+ 1 156.0114 0.65
160.087 C9H10N3+ 1 160.0869 0.4
161.0013 C4H5N2O3S+ 1 161.0015 -1.62
161.071 C9H9N2O+ 1 161.0709 0.35
163.0864 C9H11N2O+ 1 163.0866 -1.32
172.0869 C10H10N3+ 1 172.0869 0.04
176.028 C8H6N3S+ 1 176.0277 1.48
177.0115 C8H5N2OS+ 1 177.0117 -0.97
188.082 C10H10N3O+ 1 188.0818 0.96
190.0976 C10H12N3O+ 1 190.0975 0.33
193.0311 C8H7N3OS+ 2 193.0304 3.36
194.0383 C8H8N3OS+ 1 194.0383 0.45
236.0488 C10H10N3O2S+ 1 236.0488 -0.03
254.0596 C10H12N3O3S+ 1 254.0594 0.75
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
65.0383 1430.8 4
80.0494 1527.1 4
92.0495 31837.6 97
93.0573 9273.1 28
94.0652 10703.7 32
99.0553 5051.4 15
107.0605 9105.3 27
108.0445 67472.9 205
131.0604 2924.5 8
146.0714 45812.7 139
147.0792 190556.8 581
148.087 49557.8 151
156.0115 323545.5 987
160.087 128924.5 393
161.0013 2217.1 6
161.071 3356.4 10
163.0864 2188.6 6
172.0869 4764.1 14
176.028 11031.7 33
177.0115 1894.1 5
188.082 327395.5 999
190.0976 116238.8 354
193.0311 1436 4
194.0383 129960.1 396
236.0488 10084 30
254.0596 11529.3 35
//
