ACCESSION: MSBNK-HBM4EU-HB001604
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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.654 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 254.0592
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: splash10-0udi-0970000000-213f135bcea3b3dc5e6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0496 C6H6N+ 1 92.0495 1.15
93.0574 C6H7N+ 1 93.0573 1.18
94.0652 C6H8N+ 1 94.0651 1.2
99.0554 C4H7N2O+ 1 99.0553 1.06
107.0605 C6H7N2+ 1 107.0604 1.46
108.0445 C6H6NO+ 1 108.0444 1.16
131.0604 C8H7N2+ 1 131.0604 0.4
146.0715 C8H8N3+ 1 146.0713 1.51
147.0793 C8H9N3+ 1 147.0791 1.21
148.087 C8H10N3+ 1 148.0869 0.71
156.0116 C6H6NO2S+ 1 156.0114 1.4
160.0871 C9H10N3+ 1 160.0869 1.03
161.0016 C4H5N2O3S+ 1 161.0015 0.6
161.0711 C9H9N2O+ 1 161.0709 0.77
161.0948 C9H11N3+ 1 161.0947 0.45
163.0867 C9H11N2O+ 1 163.0866 0.55
172.0872 C10H10N3+ 1 172.0869 1.65
176.0279 C8H6N3S+ 1 176.0277 1.33
177.0121 C8H5N2OS+ 1 177.0117 2.22
188.0821 C10H10N3O+ 1 188.0818 1.63
190.0977 C10H12N3O+ 1 190.0975 0.94
194.0385 C8H8N3OS+ 1 194.0383 1.1
236.0493 C10H10N3O2S+ 1 236.0488 1.86
254.0597 C10H12N3O3S+ 1 254.0594 1.38
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
92.0496 99230 29
93.0574 24734.5 7
94.0652 30094.6 8
99.0554 18656.9 5
107.0605 29689.8 8
108.0445 220379.4 65
131.0604 8476.4 2
146.0715 152711.4 45
147.0793 603226.7 179
148.087 142462.9 42
156.0116 990806.8 295
160.0871 420878.2 125
161.0016 5251.4 1
161.0711 11745.2 3
161.0948 3989.9 1
163.0867 5887.3 1
172.0872 14479.9 4
176.0279 30394.9 9
177.0121 5729.9 1
188.0821 936230.4 279
190.0977 340124.2 101
194.0385 366723.9 109
236.0493 31380.5 9
254.0597 3350362.5 999
//
