ACCESSION: MSBNK-HBM4EU-HB001823
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 80%; 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 80% (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$CHROMATOGRAPHY: RETENTION_TIME 4.525 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 61.0393
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: splash10-052r-0900000000-f46a61a44723f8be2d2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0545 C7H7+ 1 91.0542 2.59
92.0495 C6H6N+ 1 92.0495 0.77
93.0574 C6H7N+ 1 93.0573 1.17
94.0414 C6H6O+ 1 94.0413 0.97
104.0495 C7H6N+ 1 104.0495 0.17
105.0573 C7H7N+ 1 105.0573 -0.1
106.065 C7H8N+ 1 106.0651 -0.95
108.0444 C6H6NO+ 1 108.0444 0.18
117.0573 C8H7N+ 1 117.0573 0.31
118.0651 C8H8N+ 1 118.0651 0.01
119.073 C8H9N+ 1 119.073 0.79
121.0521 C7H7NO+ 1 121.0522 -0.83
121.0758 C7H9N2+ 1 121.076 -1.95
122.06 C7H8NO+ 1 122.06 -0.57
130.0651 C9H8N+ 1 130.0651 -0.11
132.0807 C9H10N+ 1 132.0808 -0.23
146.0964 C10H12N+ 1 146.0964 -0.19
147.1042 C10H13N+ 1 147.1043 -0.29
185.0379 C7H9N2O2S+ 1 185.0379 -0.21
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
91.0545 2025.2 13
92.0495 4714.9 32
93.0574 3962.1 27
94.0414 3477.8 24
104.0495 9632.8 66
105.0573 102182.4 705
106.065 3474.3 23
108.0444 3082.7 21
117.0573 6702.5 46
118.0651 16539.8 114
119.073 3478 24
121.0521 2290.7 15
121.0758 2720.5 18
122.06 17895.4 123
130.0651 1739 12
132.0807 13098.3 90
146.0964 3329.4 22
147.1042 5596.5 38
185.0379 144711.7 999
//
