ACCESSION: MSBNK-HBM4EU-HB001820
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (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$CHROMATOGRAPHY: RETENTION_TIME 4.337 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 313.0287
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: splash10-000i-0900000000-d40b2a747af306346719
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -3.96
92.0494 C6H6N+ 1 92.0495 -0.85
105.0573 C7H7N+ 1 105.0573 -0.17
106.0651 C7H8N+ 1 106.0651 -0.24
108.0444 C6H6NO+ 1 108.0444 0.05
117.0572 C8H7N+ 1 117.0573 -1.19
118.0651 C8H8N+ 1 118.0651 -0.14
119.0729 C8H9N+ 1 119.073 -0.13
122.0601 C7H8NO+ 1 122.06 0.26
132.0808 C9H10N+ 1 132.0808 0.14
146.0964 C10H12N+ 1 146.0964 -0.24
147.1042 C10H13N+ 1 147.1043 -0.34
156.0114 C6H6NO2S+ 1 156.0114 0.01
185.0379 C7H9N2O2S+ 1 185.0379 -0.25
198.0458 C8H10N2O2S+ 1 198.0457 0.08
199.0531 C8H11N2O2S+ 1 199.0536 -2.44
227.0849 C10H15N2O2S+ 1 227.0849 0.11
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
55.054 7335.3 22
92.0494 4207 12
105.0573 39769.3 121
106.0651 6370.1 19
108.0444 4315.4 13
117.0572 3226.6 9
118.0651 16494.7 50
119.0729 5187.4 15
122.0601 12118 37
132.0808 21451.6 65
146.0964 3358.1 10
147.1042 11151.4 34
156.0114 2591 7
185.0379 326954.7 999
198.0458 3092.3 9
199.0531 3112.3 9
227.0849 10132.2 30
//
