ACCESSION: MSBNK-HBM4EU-HB001812
RECORD_TITLE: Sulthiame; 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$NAME: Sulthiame
CH$NAME: 4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H14N2O4S2
CH$EXACT_MASS: 290.0395
CH$SMILES: C1CCS(=O)(=O)N(C1)C2=CC=C(C=C2)S(=O)(=O)N
CH$IUPAC: InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)
CH$LINK: CAS
61-56-3
CH$LINK: CHEBI
32171
CH$LINK: KEGG
D01787
CH$LINK: PUBCHEM
CID:5356
CH$LINK: INCHIKEY
HMHVCUVYZFYAJI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5163
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.769 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 308.0734
MS$FOCUSED_ION: PRECURSOR_M/Z 291.0468
MS$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: splash10-004r-0590000000-c80145acbf168b66facd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
106.0651 C7H8N+ 1 106.0651 0.17
108.0443 C6H6NO+ 1 108.0444 -0.42
132.0808 C9H10N+ 1 132.0808 -0.03
134.0451 C4H8NO4+ 1 134.0448 2.18
144.0806 C10H10N+ 1 144.0808 -1.44
147.1043 C10H13N+ 1 147.1043 0.13
156.0114 C6H6NO2S+ 1 156.0114 0.36
173.0381 C6H9N2O2S+ 1 173.0379 0.94
180.0094 C6H4N4OS+ 2 180.01 -3.5
185.038 C7H9N2O2S+ 1 185.0379 0.39
210.0584 C10H12NO2S+ 1 210.0583 0.19
212.0377 C9H10NO3S+ 1 212.0376 0.33
226.0535 C10H12NO3S+ 1 226.0532 1.23
227.0849 C10H15N2O2S+ 1 227.0849 0.14
274.0204 C10H12NO4S2+ 1 274.0202 0.49
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
106.0651 1588.3 1
108.0443 1337 1
132.0808 1270.8 1
134.0451 3060.9 3
144.0806 1595 1
147.1043 29551 31
156.0114 14432.5 15
173.0381 3153.9 3
180.0094 1146.7 1
185.038 599983.2 641
210.0584 3504.2 3
212.0377 4534.5 4
226.0535 2029.5 2
227.0849 935068.2 999
274.0204 64350.2 68
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