ACCESSION: MSBNK-HBM4EU-HB001828
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 85%; 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 85% (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$CHROMATOGRAPHY: RETENTION_TIME 4.421 min
AC$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: splash10-0a4r-0900000000-4efee9cef23b864903c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -3.81
91.0542 C7H7+ 1 91.0542 -0.36
92.0495 C6H6N+ 1 92.0495 0.64
93.0572 C6H7N+ 1 93.0573 -0.56
94.0412 C6H6O+ 1 94.0413 -0.91
94.0652 C6H8N+ 1 94.0651 0.57
95.0491 C6H7O+ 1 95.0491 -0.44
104.0495 C7H6N+ 1 104.0495 0.5
105.0573 C7H7N+ 1 105.0573 -0.02
106.0651 C7H8N+ 1 106.0651 0.12
108.0445 C6H6NO+ 1 108.0444 1.08
117.0574 C8H7N+ 1 117.0573 0.61
118.0651 C8H8N+ 1 118.0651 0.11
119.073 C8H9N+ 1 119.073 0.32
121.0521 C7H7NO+ 1 121.0522 -0.79
121.076 C7H9N2+ 1 121.076 -0.14
122.0601 C7H8NO+ 1 122.06 0.11
132.0808 C9H10N+ 1 132.0808 0.25
134.0604 C8H8NO+ 2 134.06 2.38
137.0474 C7H7NO2+ 1 137.0471 2.31
146.0963 C10H12N+ 1 146.0964 -0.88
147.1043 C10H13N+ 1 147.1043 0.16
185.038 C7H9N2O2S+ 1 185.0379 0.3
198.0462 C8H10N2O2S+ 1 198.0457 2.13
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
55.054 5513.5 32
91.0542 3862.1 22
92.0495 5809 34
93.0572 4007.6 23
94.0412 5669.6 33
94.0652 1560.1 9
95.0491 2491.8 14
104.0495 15801.5 93
105.0573 168670.9 999
106.0651 5504.8 32
108.0445 4850 28
117.0574 11742.5 69
118.0651 25574.7 151
119.073 8636.6 51
121.0521 1943.5 11
121.076 3784.4 22
122.0601 23348.8 138
132.0808 15960 94
134.0604 2170.3 12
137.0474 1703 10
146.0963 4415.7 26
147.1043 6024.5 35
185.038 131201.2 777
198.0462 1432.4 8
//
