ACCESSION: MSBNK-HBM4EU-HB001818
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 55%; 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 55% (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-0900000000-19fb5d69e5b3c4108957
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.58
92.0494 C6H6N+ 1 92.0495 -0.44
105.0573 C7H7N+ 1 105.0573 -0.17
106.0651 C7H8N+ 1 106.0651 -0.17
108.0443 C6H6NO+ 1 108.0444 -1.08
117.0572 C8H7N+ 1 117.0573 -1.26
118.065 C8H8N+ 1 118.0651 -1.17
119.0727 C8H9N+ 1 119.073 -2.51
122.0601 C7H8NO+ 1 122.06 0.2
132.0807 C9H10N+ 1 132.0808 -0.32
146.0966 C10H12N+ 1 146.0964 1.02
147.1041 C10H13N+ 1 147.1043 -0.76
156.0114 C6H6NO2S+ 1 156.0114 0.31
185.0379 C7H9N2O2S+ 1 185.0379 -0.33
198.0458 C8H10N2O2S+ 1 198.0457 0.16
199.0537 C8H11N2O2S+ 1 199.0536 0.55
227.0848 C10H15N2O2S+ 1 227.0849 -0.36
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
55.054 8787.3 23
92.0494 3490.9 9
105.0573 10526.7 28
106.0651 5050 13
108.0443 3429.6 9
117.0572 1344.2 3
118.065 10278.7 28
119.0727 2725.5 7
122.0601 3848.8 10
132.0807 17886.5 48
146.0966 2265.9 6
147.1041 20922.4 57
156.0114 6912.4 18
185.0379 366540.8 999
198.0458 3929.8 10
199.0537 3608.1 9
227.0848 43277.5 117
//
