ACCESSION: MSBNK-HBM4EU-HB001830
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 95%; 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 95% (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: splash10-0a4i-0900000000-83dc4459dfbf566b8734
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.16
91.0542 C7H7+ 1 91.0542 -0.27
92.0495 C6H6N+ 1 92.0495 0.39
93.0573 C6H7N+ 1 93.0573 -0.06
94.0413 C6H6O+ 1 94.0413 0.14
94.0651 C6H8N+ 1 94.0651 0
95.0492 C6H7O+ 1 95.0491 0.53
104.0495 C7H6N+ 1 104.0495 0.21
105.0573 C7H7N+ 1 105.0573 -0.17
106.0651 C7H8N+ 1 106.0651 -0.09
108.0444 C6H6NO+ 1 108.0444 0.37
117.0573 C8H7N+ 1 117.0573 -0.04
118.0651 C8H8N+ 1 118.0651 0.17
119.073 C8H9N+ 1 119.073 0.25
121.076 C7H9N2+ 1 121.076 -0.27
122.06 C7H8NO+ 1 122.06 -0.08
132.0808 C9H10N+ 1 132.0808 0.48
134.0601 C8H8NO+ 2 134.06 0.56
137.047 C7H7NO2+ 1 137.0471 -1.14
146.0961 C10H12N+ 1 146.0964 -2.45
147.1045 C10H13N+ 1 147.1043 1.71
169.0081 H11NO5S2+ 1 169.0073 4.9
185.038 C7H9N2O2S+ 1 185.0379 0.22
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
55.054 5117.3 28
91.0542 7456.3 41
92.0495 4978.2 27
93.0573 4360.2 24
94.0413 7060.8 38
94.0651 2281.7 12
95.0492 1888.9 10
104.0495 23569.4 130
105.0573 180955.2 999
106.0651 5382.4 29
108.0444 1877.6 10
117.0573 12241.1 67
118.0651 21956.4 121
119.073 4665.2 25
121.076 3491.7 19
122.06 16459.9 90
132.0808 10600.2 58
134.0601 1468.7 8
137.047 2210.1 12
146.0961 3390.6 18
147.1045 3669.6 20
169.0081 1289.4 7
185.038 56513.1 311
//
