ACCESSION: MSBNK-HBM4EU-HB001838
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 115%; 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 115% (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$CHROMATOGRAPHY: RETENTION_TIME 4.254 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 313.0289
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-2900000000-8afcf70649d32f55cfab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0383 C5H5+ 1 65.0386 -3.79
75.0232 C6H3+ 1 75.0229 3.1
76.0306 C6H4+ 1 76.0308 -1.48
77.0386 C6H5+ 1 77.0386 -0.31
78.0463 C6H6+ 1 78.0464 -0.93
79.0416 C5H5N+ 1 79.0417 -0.06
90.0463 C7H6+ 1 90.0464 -0.88
91.0542 C7H7+ 1 91.0542 0.01
92.0495 C6H6N+ 1 92.0495 0.03
93.0573 C6H7N+ 1 93.0573 0.18
94.0413 C6H6O+ 1 94.0413 0.07
95.0492 C6H7O+ 1 95.0491 0.95
104.0495 C7H6N+ 1 104.0495 0.18
105.0573 C7H7N+ 1 105.0573 -0.18
106.0652 C7H8N+ 1 106.0651 1.13
107.0489 C7H7O+ 1 107.0491 -1.94
108.0441 C6H6NO+ 1 108.0444 -2.86
115.0541 C9H7+ 2 115.0542 -0.77
117.0573 C8H7N+ 1 117.0573 0.02
118.0652 C8H8N+ 1 118.0651 0.29
119.0729 C8H9N+ 1 119.073 -0.08
122.0601 C7H8NO+ 1 122.06 0.22
130.065 C9H8N+ 1 130.0651 -0.6
132.0808 C9H10N+ 1 132.0808 0.45
134.06 C8H8NO+ 1 134.06 -0.28
137.0473 C7H7NO2+ 1 137.0471 0.93
146.0962 C10H12N+ 1 146.0964 -1.21
185.0379 C7H9N2O2S+ 1 185.0379 -0.28
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
65.0383 5513.4 34
75.0232 927.5 5
76.0306 14082.9 87
77.0386 4402.3 27
78.0463 11550.4 71
79.0416 4073.1 25
90.0463 1251.3 7
91.0542 16500 102
92.0495 2743.6 17
93.0573 5482.8 34
94.0413 8135.2 50
95.0492 1568.8 9
104.0495 52959.9 328
105.0573 161097.5 999
106.0652 3785.9 23
107.0489 1249.1 7
108.0441 2656.4 16
115.0541 2061.8 12
117.0573 18523.4 114
118.0652 16894.6 104
119.0729 2748.8 17
122.0601 5108.7 31
130.065 2105.2 13
132.0808 4131 25
134.06 1369.5 8
137.0473 1611.4 9
146.0962 1252.4 7
185.0379 7110.4 44
//
