ACCESSION: MSBNK-HBM4EU-HB001835
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 120%; 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 120% (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-3900000000-6729a5da4f6ed573194f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.6
76.0307 C6H4+ 1 76.0308 -0.87
77.0385 C6H5+ 1 77.0386 -0.9
78.0464 C6H6+ 1 78.0464 -0.46
79.0416 C5H5N+ 1 79.0417 -0.86
90.0464 C7H6+ 1 90.0464 -0.32
91.0542 C7H7+ 1 91.0542 -0.41
92.0496 C6H6N+ 1 92.0495 1.26
93.0572 C6H7N+ 1 93.0573 -0.73
94.0413 C6H6O+ 1 94.0413 -0.02
95.049 C6H7O+ 1 95.0491 -1.71
104.0495 C7H6N+ 1 104.0495 -0.01
105.0573 C7H7N+ 1 105.0573 -0.23
106.065 C7H8N+ 1 106.0651 -0.93
107.0489 C7H7O+ 1 107.0491 -2.28
108.0446 C6H6NO+ 2 108.0444 2.23
117.0573 C8H7N+ 1 117.0573 0.21
118.0651 C8H8N+ 1 118.0651 -0.1
119.0729 C8H9N+ 1 119.073 -0.4
122.0598 C7H8NO+ 1 122.06 -2.32
130.0648 C9H8N+ 1 130.0651 -2.82
132.0809 C9H10N+ 1 132.0808 1.12
137.047 C7H7NO2+ 1 137.0471 -0.71
185.0376 C7H9N2O2S+ 1 185.0379 -1.83
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
65.0384 7278.5 54
76.0307 18368.6 136
77.0385 4538.7 33
78.0464 14074.7 104
79.0416 5610.2 41
90.0464 2018.1 15
91.0542 17133.1 127
92.0496 2699.3 20
93.0572 4553 33
94.0413 7563.3 56
95.049 2126.1 15
104.0495 54720.1 406
105.0573 134368 999
106.065 3081.6 22
107.0489 2322.9 17
108.0446 1087.5 8
117.0573 22596.4 168
118.0651 15205 113
119.0729 3043.2 22
122.0598 4295.2 31
130.0648 2346.8 17
132.0809 2633.2 19
137.047 1298.5 9
185.0376 3871.4 28
//
