ACCESSION: MSBNK-HBM4EU-HB001610
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 35%; 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 35% (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: splash10-0a4i-2910000000-19a45b2c69f337d34679
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.72
80.0497 C5H6N+ 1 80.0495 3.15
92.0494 C6H6N+ 1 92.0495 -0.5
93.0572 C6H7N+ 1 93.0573 -0.77
94.065 C6H8N+ 1 94.0651 -1.11
99.0552 C4H7N2O+ 1 99.0553 -0.75
107.0603 C6H7N2+ 1 107.0604 -0.72
108.0443 C6H6NO+ 1 108.0444 -0.75
131.0603 C8H7N2+ 1 131.0604 -0.57
132.0681 C8H8N2+ 1 132.0682 -0.8
146.0712 C8H8N3+ 1 146.0713 -0.6
147.079 C8H9N3+ 1 147.0791 -0.6
148.0868 C8H10N3+ 1 148.0869 -0.72
156.0113 C6H6NO2S+ 1 156.0114 -0.54
160.0868 C9H10N3+ 1 160.0869 -1.02
161.0013 C4H5N2O3S+ 1 161.0015 -1.44
163.086 C9H11N2O+ 1 163.0866 -3.91
172.0868 C10H10N3+ 1 172.0869 -0.69
176.0276 C8H6N3S+ 1 176.0277 -0.49
188.0817 C10H10N3O+ 1 188.0818 -0.59
190.0973 C10H12N3O+ 1 190.0975 -1.08
194.038 C8H8N3OS+ 1 194.0383 -1.15
254.0592 C10H12N3O3S+ 1 254.0594 -0.6
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
65.0384 6284.5 10
80.0497 1123.1 1
92.0494 125495 213
93.0572 89719.8 152
94.065 13317.3 22
99.0552 93707.5 159
107.0603 11959.7 20
108.0443 177204.4 301
131.0603 1938.7 3
132.0681 1962.7 3
146.0712 15857.2 27
147.079 73117.8 124
148.0868 24556.9 41
156.0113 586535.9 999
160.0868 72259.5 123
161.0013 5711.1 9
163.086 1834.1 3
172.0868 1151 1
176.0276 3507.4 5
188.0817 59760.1 101
190.0973 24973.1 42
194.038 14940.1 25
254.0592 171694.1 292
//
