ACCESSION: MSBNK-HBM4EU-HB001649
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 110%; 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 110% (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$CHROMATOGRAPHY: RETENTION_TIME 5.593 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1021
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-0900000000-72c4685c5557c600a4e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.39
80.0494 C5H6N+ 1 80.0495 -1.42
92.0495 C6H6N+ 1 92.0495 0.51
93.0573 C6H7N+ 1 93.0573 0.35
94.0652 C6H8N+ 1 94.0651 0.52
99.0554 C4H7N2O+ 1 99.0553 0.61
107.0605 C6H7N2+ 1 107.0604 1.11
108.0444 C6H6NO+ 1 108.0444 0.39
121.076 C7H9N2+ 1 121.076 0.17
131.0604 C8H7N2+ 1 131.0604 -0.14
132.0685 C8H8N2+ 1 132.0682 1.92
133.0635 C7H7N3+ 1 133.0634 0.21
145.0761 C9H9N2+ 1 145.076 0.67
146.0714 C8H8N3+ 1 146.0713 0.66
147.0791 C8H9N3+ 1 147.0791 0.03
148.0869 C8H10N3+ 1 148.0869 -0.38
156.0114 C6H6NO2S+ 1 156.0114 0.28
160.0869 C9H10N3+ 1 160.0869 -0.06
161.0015 C4H5N2O3S+ 1 161.0015 -0.38
161.0708 C9H9N2O+ 1 161.0709 -0.77
163.0865 C9H11N2O+ 1 163.0866 -0.38
172.087 C10H10N3+ 1 172.0869 0.15
173.0707 C10H9N2O+ 1 173.0709 -1.57
176.0277 C8H6N3S+ 1 176.0277 0.25
177.0119 C8H5N2OS+ 1 177.0117 0.89
188.0819 C10H10N3O+ 1 188.0818 0.33
190.0974 C10H12N3O+ 1 190.0975 -0.54
193.0299 C8H7N3OS+ 1 193.0304 -2.73
194.0382 C8H8N3OS+ 1 194.0383 -0.51
236.0488 C10H10N3O2S+ 1 236.0488 -0.2
254.0593 C10H12N3O3S+ 1 254.0594 -0.19
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
65.0385 4431.7 6
80.0494 3244.3 4
92.0495 80160.1 108
93.0573 22923.5 31
94.0652 19615.3 26
99.0554 16714.5 22
107.0605 19235.5 26
108.0444 177159.5 240
121.076 4604 6
131.0604 6655.7 9
132.0685 2880 3
133.0635 2170.1 2
145.0761 2898.6 3
146.0714 111978.9 152
147.0791 441700 599
148.0869 106487.1 144
156.0114 735788.2 999
160.0869 313785.9 426
161.0015 5792.4 7
161.0708 8375.4 11
163.0865 3987.1 5
172.087 11942.4 16
173.0707 1445.3 1
176.0277 24586.3 33
177.0119 4805.9 6
188.0819 655730.4 890
190.0974 192950.1 261
193.0299 2591.3 3
194.0382 262901.8 356
236.0488 13895.3 18
254.0593 7554.3 10
//
