ACCESSION: MSBNK-HBM4EU-HB001657
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 120%; 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 120% (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$CHROMATOGRAPHY: RETENTION_TIME 5.650 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1024
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-0900000000-74f6b56a907dd7456d01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.55
80.0495 C5H6N+ 1 80.0495 0.83
92.0495 C6H6N+ 1 92.0495 0.76
93.0573 C6H7N+ 1 93.0573 0.17
94.0652 C6H8N+ 1 94.0651 0.9
99.0553 C4H7N2O+ 1 99.0553 0.32
107.0604 C6H7N2+ 1 107.0604 0.42
108.0445 C6H6NO+ 1 108.0444 0.56
131.0605 C8H7N2+ 1 131.0604 0.84
145.0762 C9H9N2+ 1 145.076 0.92
146.0714 C8H8N3+ 1 146.0713 0.95
147.0792 C8H9N3+ 1 147.0791 0.53
148.0869 C8H10N3+ 1 148.0869 0.02
156.0115 C6H6NO2S+ 1 156.0114 0.74
160.087 C9H10N3+ 1 160.0869 0.39
161.0016 C4H5N2O3S+ 1 161.0015 0.44
161.0708 C9H9N2O+ 1 161.0709 -0.62
163.087 C9H11N2O+ 1 163.0866 2.68
172.087 C10H10N3+ 1 172.0869 0.54
176.0277 C8H6N3S+ 1 176.0277 0.11
177.0119 C8H5N2OS+ 1 177.0117 0.84
188.082 C10H10N3O+ 1 188.0818 0.79
190.0975 C10H12N3O+ 1 190.0975 0.08
194.0383 C8H8N3OS+ 1 194.0383 0.14
236.0489 C10H10N3O2S+ 1 236.0488 0.34
254.0592 C10H12N3O3S+ 1 254.0594 -0.71
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
65.0384 4053.6 8
80.0495 1794.4 3
92.0495 56148.1 113
93.0573 13666.5 27
94.0652 16496.8 33
99.0553 11353.2 23
107.0604 14123.4 28
108.0445 123596.5 250
131.0605 4108.7 8
145.0762 1729.8 3
146.0714 69372.4 140
147.0792 293184.3 594
148.0869 68555.2 138
156.0115 493073.4 999
160.087 207054.1 419
161.0016 4312.7 8
161.0708 6833.7 13
163.087 2335 4
172.087 5911.1 11
176.0277 15252.7 30
177.0119 2870.6 5
188.082 424731.4 860
190.0975 129098.5 261
194.0383 168957.7 342
236.0489 8753.7 17
254.0592 5454.2 11
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