ACCESSION: MSBNK-HBM4EU-HB001836
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 105%; 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 105% (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: splash10-0a4i-1900000000-a0aac04a0f843dc8ce9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.44
75.0231 C6H3+ 1 75.0229 2.09
76.0307 C6H4+ 1 76.0308 -0.18
77.0386 C6H5+ 1 77.0386 0.09
78.0463 C6H6+ 1 78.0464 -0.93
79.0416 C5H5N+ 1 79.0417 -0.74
79.0542 C6H7+ 1 79.0542 -0.77
90.0463 C7H6+ 1 90.0464 -1.48
91.0543 C7H7+ 1 91.0542 0.43
92.0495 C6H6N+ 1 92.0495 -0.14
93.0573 C6H7N+ 1 93.0573 0.42
94.0414 C6H6O+ 1 94.0413 0.47
95.0494 C6H7O+ 1 95.0491 2.39
104.0495 C7H6N+ 1 104.0495 0.62
105.0573 C7H7N+ 1 105.0573 0.25
106.065 C7H8N+ 1 106.0651 -0.74
107.0491 C7H7O+ 1 107.0491 -0.8
108.0443 C6H6NO+ 1 108.0444 -0.67
115.0543 C9H7+ 1 115.0542 1.02
117.0573 C8H7N+ 1 117.0573 0.28
118.0652 C8H8N+ 1 118.0651 0.55
119.0729 C8H9N+ 1 119.073 -0.66
122.0601 C7H8NO+ 1 122.06 0.28
130.0654 C9H8N+ 2 130.0651 2.21
131.0727 C9H9N+ 1 131.073 -1.76
132.0809 C9H10N+ 1 132.0808 0.68
134.0602 C8H8NO+ 2 134.06 1.43
137.0471 C7H7NO2+ 1 137.0471 -0.19
146.0963 C10H12N+ 1 146.0964 -1
147.1043 C10H13N+ 1 147.1043 0.66
185.038 C7H9N2O2S+ 1 185.0379 0.3
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
65.0385 4039 21
75.0231 1231.5 6
76.0307 5280.1 28
77.0386 2100.2 11
78.0463 6971.2 37
79.0416 2607.3 13
79.0542 1067.1 5
90.0463 1311.4 6
91.0543 11399.1 60
92.0495 4876.5 25
93.0573 5938.9 31
94.0414 9873.2 52
95.0494 2294.4 12
104.0495 42004.2 222
105.0573 188205.1 999
106.065 5184 27
107.0491 1074.5 5
108.0443 2426.1 12
115.0543 1329.5 7
117.0573 17198.1 91
118.0652 23822.8 126
119.0729 4015.9 21
122.0601 11313.5 60
130.0654 2487.1 13
131.0727 1289.9 6
132.0809 7806.2 41
134.0602 2358 12
137.0471 1493.5 7
146.0963 3093 16
147.1043 1589 8
185.038 20530 108
//
