ACCESSION: MSBNK-HBM4EU-HB001629
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 70%; 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 70% (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$CHROMATOGRAPHY: RETENTION_TIME 5.582 min
AC$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-0900000000-387947f5c92ae46b1cc3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.88
80.0496 C5H6N+ 1 80.0495 1.25
92.0496 C6H6N+ 1 92.0495 1.22
93.0574 C6H7N+ 1 93.0573 1.17
94.0652 C6H8N+ 1 94.0651 1.05
99.0554 C4H7N2O+ 1 99.0553 1.3
107.0605 C6H7N2+ 1 107.0604 1.52
108.0445 C6H6NO+ 1 108.0444 1.08
119.0604 C7H7N2+ 1 119.0604 0.02
121.0763 C7H9N2+ 1 121.076 2.07
131.0607 C8H7N2+ 1 131.0604 2.24
132.0684 C8H8N2+ 1 132.0682 1.54
133.0636 C7H7N3+ 1 133.0634 0.99
145.0763 C9H9N2+ 1 145.076 1.56
146.0716 C8H8N3+ 1 146.0713 1.98
147.0793 C8H9N3+ 1 147.0791 1.54
148.087 C8H10N3+ 1 148.0869 0.6
151.0326 C7H7N2S+ 1 151.0324 1.04
156.0116 C6H6NO2S+ 1 156.0114 1.29
160.087 C9H10N3+ 1 160.0869 0.78
161.0016 C4H5N2O3S+ 1 161.0015 0.64
161.071 C9H9N2O+ 1 161.0709 0.63
161.0942 C9H11N3+ 1 161.0947 -3.58
163.0867 C9H11N2O+ 1 163.0866 0.72
172.0872 C10H10N3+ 1 172.0869 1.58
173.0588 C9H7N3O+ 1 173.0584 2.69
173.0703 C10H9N2O+ 1 173.0709 -3.85
174.0659 C9H8N3O+ 1 174.0662 -1.44
176.0279 C8H6N3S+ 1 176.0277 1.24
177.012 C8H5N2OS+ 1 177.0117 1.62
188.0822 C10H10N3O+ 1 188.0818 1.67
190.0976 C10H12N3O+ 1 190.0975 0.78
193.0309 C8H7N3OS+ 2 193.0304 2.51
194.0384 C8H8N3OS+ 1 194.0383 0.78
218.0388 C10H8N3OS+ 1 218.0383 2.47
236.049 C10H10N3O2S+ 1 236.0488 0.76
254.0596 C10H12N3O3S+ 1 254.0594 0.85
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
65.0385 7434.9 7
80.0496 2879.1 3
92.0496 99773.1 106
93.0574 25485 27
94.0652 26765.4 28
99.0554 18391.1 19
107.0605 24144.5 25
108.0445 229765.4 246
119.0604 2032.4 2
121.0763 3971 4
131.0607 10134 10
132.0684 4792.6 5
133.0636 3475.8 3
145.0763 2891.7 3
146.0716 139976.3 150
147.0793 549218.9 588
148.087 139865.6 149
151.0326 1233.4 1
156.0116 931710.1 999
160.087 413074.8 442
161.0016 7346.9 7
161.071 11030.4 11
161.0942 4246.3 4
163.0867 4373.3 4
172.0872 14829.2 15
173.0588 2106.5 2
173.0703 1818 1
174.0659 1243.5 1
176.0279 32753.9 35
177.012 5785.7 6
188.0822 839642.3 900
190.0976 268877.3 288
193.0309 3106.7 3
194.0384 342993.9 367
218.0388 1353.6 1
236.049 12464.2 13
254.0596 6619.6 7
//
