ACCESSION: MSBNK-HBM4EU-HB001826
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 75%; 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 75% (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: splash10-000i-0900000000-e38e9d9245fa7d6a82ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.02
91.0543 C7H7+ 1 91.0542 0.56
92.0496 C6H6N+ 1 92.0495 1.22
93.0573 C6H7N+ 1 93.0573 0.18
94.0412 C6H6O+ 1 94.0413 -1.64
94.0653 C6H8N+ 1 94.0651 1.86
95.0493 C6H7O+ 1 95.0491 1.33
104.0495 C7H6N+ 1 104.0495 0.5
105.0573 C7H7N+ 1 105.0573 0.34
106.0651 C7H8N+ 1 106.0651 0.12
108.0445 C6H6NO+ 1 108.0444 0.94
117.0573 C8H7N+ 1 117.0573 -0.11
118.0652 C8H8N+ 1 118.0651 0.43
119.0729 C8H9N+ 1 119.073 -0.26
121.0525 C7H7NO+ 2 121.0522 2.18
121.076 C7H9N2+ 1 121.076 -0.58
122.0601 C7H8NO+ 2 122.06 0.67
132.0808 C9H10N+ 1 132.0808 0.37
134.0601 C8H8NO+ 2 134.06 0.56
146.0963 C10H12N+ 1 146.0964 -0.99
147.1044 C10H13N+ 1 147.1043 0.88
185.038 C7H9N2O2S+ 1 185.0379 0.55
198.0456 C8H10N2O2S+ 1 198.0457 -0.88
227.0859 C10H15N2O2S+ 1 227.0849 4.5
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
55.054 7466.5 29
91.0543 1810.1 7
92.0496 6143 23
93.0573 2894.9 11
94.0412 2745.9 10
94.0653 2031.1 7
95.0493 1125.7 4
104.0495 8102.2 31
105.0573 108628.8 422
106.0651 7281.8 28
108.0445 4209 16
117.0573 7042.4 27
118.0652 21876.7 85
119.0729 7258.1 28
121.0525 1279.3 4
121.076 3249.2 12
122.0601 24061.8 93
132.0808 22980.4 89
134.0601 1589 6
146.0963 5347.1 20
147.1044 8608.5 33
185.038 256721.5 999
198.0456 1914.9 7
227.0859 1739.4 6
//
