ACCESSION: MSBNK-HBM4EU-HB001840
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 125%; 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 125% (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: splash10-0pb9-3900000000-73b3a0d12ac06e4543fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0383 C5H5+ 1 65.0386 -3.79
75.0226 C6H3+ 1 75.0229 -4.42
76.0307 C6H4+ 1 76.0308 -1.18
77.0386 C6H5+ 1 77.0386 0.09
78.0463 C6H6+ 1 78.0464 -0.83
79.0415 C5H5N+ 1 79.0417 -1.6
79.0543 C6H7+ 1 79.0542 1.26
90.0464 C7H6+ 1 90.0464 -0.55
91.0542 C7H7+ 1 91.0542 -0.07
92.0495 C6H6N+ 1 92.0495 0.36
93.0573 C6H7N+ 1 93.0573 0.34
94.0413 C6H6O+ 1 94.0413 -0.26
95.0494 C6H7O+ 1 95.0491 2.63
104.0495 C7H6N+ 1 104.0495 -0.04
105.0573 C7H7N+ 1 105.0573 -0.4
106.0651 C7H8N+ 1 106.0651 -0.67
107.0493 C7H7O+ 1 107.0491 1.34
108.0447 C6H6NO+ 2 108.0444 3.07
117.0573 C8H7N+ 1 117.0573 -0.17
118.0651 C8H8N+ 1 118.0651 -0.03
119.0731 C8H9N+ 2 119.073 1.07
122.0601 C7H8NO+ 2 122.06 0.84
130.0651 C9H8N+ 1 130.0651 -0.49
131.0734 C9H9N+ 2 131.073 3.48
132.0805 C9H10N+ 1 132.0808 -2.44
137.0478 C7H7NO2+ 1 137.0471 4.6
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
65.0383 8478.2 74
75.0226 1647.9 14
76.0307 24116.1 210
77.0386 5653.4 49
78.0463 15207.3 132
79.0415 5822.3 50
79.0543 1273.2 11
90.0464 3250.1 28
91.0542 19133.9 167
92.0495 2694.9 23
93.0573 3708.2 32
94.0413 6683 58
95.0494 2252 19
104.0495 64787.3 566
105.0573 114239.2 999
106.0651 2521 22
107.0493 2110.7 18
108.0447 1474.2 12
117.0573 23577.3 206
118.0651 13821 120
119.0731 1337.8 11
122.0601 2321.8 20
130.0651 3230.7 28
131.0734 1582.6 13
132.0805 2060.8 18
137.0478 1326.3 11
//
