ACCESSION: MSBNK-HBM4EU-HB001636
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 105%; 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 105% (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$CHROMATOGRAPHY: RETENTION_TIME 5.629 min
AC$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: splash10-05mo-9200000000-1b1be18af30a43189a86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0383 C5H5+ 1 65.0386 -3.67
66.0336 C4H4N+ 1 66.0338 -3.22
66.0462 C5H6+ 1 66.0464 -3.61
72.0442 C3H6NO+ 1 72.0444 -2.23
79.0413 C5H5N+ 1 79.0417 -4.11
80.0494 C5H6N+ 1 80.0495 -1.26
92.0494 C6H6N+ 1 92.0495 -0.72
93.0572 C6H7N+ 1 93.0573 -1.38
94.065 C6H8N+ 1 94.0651 -1.62
99.0552 C4H7N2O+ 1 99.0553 -1.21
105.0448 C6H5N2+ 1 105.0447 0.64
106.0526 C6H6N2+ 1 106.0525 0.36
107.0603 C6H7N2+ 1 107.0604 -0.97
108.0443 C6H6NO+ 1 108.0444 -0.81
110.0599 C6H8NO+ 1 110.06 -1.15
118.0522 C7H6N2+ 1 118.0525 -2.98
119.0601 C7H7N2+ 1 119.0604 -2.49
131.0601 C8H7N2+ 1 131.0604 -2.09
132.0682 C8H8N2+ 1 132.0682 -0.11
133.063 C7H7N3+ 1 133.0634 -3.63
143.0607 C9H7N2+ 1 143.0604 2.19
146.0712 C8H8N3+ 1 146.0713 -0.23
147.079 C8H9N3+ 1 147.0791 -0.75
169.0049 C4H3N5OS+ 1 169.0053 -2.24
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
65.0383 466213.9 993
66.0336 4906.1 10
66.0462 3387.7 7
72.0442 6209 13
79.0413 1407.5 2
80.0494 160407.6 341
92.0494 468839.1 999
93.0572 118814.1 253
94.065 3543.8 7
99.0552 28430.1 60
105.0448 3070.2 6
106.0526 3102.6 6
107.0603 9003.1 19
108.0443 306440.9 652
110.0599 44905.1 95
118.0522 2165.9 4
119.0601 4662.7 9
131.0601 2339.6 4
132.0682 2413.1 5
133.063 1796 3
143.0607 2527.5 5
146.0712 13587.3 28
147.079 4702.9 10
169.0049 1549 3
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