ACCESSION: MSBNK-HBM4EU-HB001815
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 60%; 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 60% (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: splash10-000i-0900000000-3814be04789b2e4f2333
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0496 C6H6N+ 1 92.0495 0.88
93.0573 C6H7N+ 1 93.0573 -0.11
105.0573 C7H7N+ 1 105.0573 0.09
106.0652 C7H8N+ 1 106.0651 0.68
108.0443 C6H6NO+ 1 108.0444 -0.49
118.0651 C8H8N+ 1 118.0651 -0.12
119.073 C8H9N+ 1 119.073 0.72
122.0601 C7H8NO+ 1 122.06 0.55
132.0808 C9H10N+ 1 132.0808 0.09
146.0964 C10H12N+ 1 146.0964 0.14
147.1043 C10H13N+ 1 147.1043 0.03
156.0111 C6H6NO2S+ 1 156.0114 -1.79
173.0381 C6H9N2O2S+ 1 173.0379 0.76
185.0379 C7H9N2O2S+ 1 185.0379 0.06
198.0456 C8H10N2O2S+ 1 198.0457 -0.71
199.0538 C8H11N2O2S+ 1 199.0536 0.99
227.0848 C10H15N2O2S+ 1 227.0849 -0.39
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
92.0496 5931.4 13
93.0573 2305.7 5
105.0573 25384.8 56
106.0652 5982 13
108.0443 4834.6 10
118.0651 16847.6 37
119.073 5239.4 11
122.0601 10017.8 22
132.0808 30668.5 68
146.0964 5124.3 11
147.1043 18692.3 41
156.0111 5503.6 12
173.0381 1497.3 3
185.0379 447395.4 999
198.0456 4850.5 10
199.0538 5028.3 11
227.0848 28065.8 62
//
