ACCESSION: MSBNK-HBM4EU-HB001833
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 110%; 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 110% (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$CHROMATOGRAPHY: RETENTION_TIME 4.280 min
AC$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: splash10-0a4i-1900000000-2e5a460e48ab544fad2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.96
65.0384 C5H5+ 1 65.0386 -2.95
76.0307 C6H4+ 1 76.0308 -0.87
77.0386 C6H5+ 1 77.0386 0.28
78.0463 C6H6+ 1 78.0464 -0.85
79.0416 C5H5N+ 1 79.0417 -0.37
91.0543 C7H7+ 1 91.0542 0.51
92.0495 C6H6N+ 1 92.0495 -0.14
93.0573 C6H7N+ 1 93.0573 0.17
94.0413 C6H6O+ 1 94.0413 -0.02
95.0492 C6H7O+ 1 95.0491 0.7
104.0495 C7H6N+ 1 104.0495 0.28
105.0573 C7H7N+ 1 105.0573 0.06
106.0651 C7H8N+ 1 106.0651 -0.43
107.0492 C7H7O+ 1 107.0491 0.5
108.0442 C6H6NO+ 1 108.0444 -2.22
117.0573 C8H7N+ 1 117.0573 0.34
118.0651 C8H8N+ 1 118.0651 0.1
119.0729 C8H9N+ 1 119.073 -0.2
122.0601 C7H8NO+ 1 122.06 0.5
130.065 C9H8N+ 1 130.0651 -0.95
132.0808 C9H10N+ 1 132.0808 -0.15
134.0598 C8H8NO+ 1 134.06 -1.47
137.0475 C7H7NO2+ 1 137.0471 2.85
146.0961 C10H12N+ 1 146.0964 -1.92
147.1043 C10H13N+ 1 147.1043 0.17
185.0381 C7H9N2O2S+ 1 185.0379 1.05
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
55.054 3284.7 18
65.0384 4262.3 23
76.0307 8572.4 48
77.0386 3377.5 18
78.0463 9636.6 54
79.0416 3554.8 19
91.0543 14265.7 80
92.0495 3291.2 18
93.0573 5042.1 28
94.0413 9577.9 53
95.0492 2223.1 12
104.0495 48083.6 269
105.0573 178026.8 999
106.0651 3913.6 21
107.0492 2502.9 14
108.0442 1914.9 10
117.0573 19421.9 108
118.0651 21991.7 123
119.0729 2903.5 16
122.0601 6194.6 34
130.065 2975.1 16
132.0808 5583.7 31
134.0598 1787.4 10
137.0475 1415.6 7
146.0961 1880.3 10
147.1043 1694.1 9
185.0381 12294.2 68
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