ACCESSION: MSBNK-HBM4EU-HB001858
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 175%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 175% (nominal)
AC$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 4.272 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 313.0286
MS$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$SPLASH: splash10-0fb9-9500000000-e46e455b3ad44a3e6d55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -3.72
  75.0227 C6H3+ 1 75.0229 -2.93
  76.0306 C6H4+ 1 76.0308 -1.62
  77.0384 C6H5+ 1 77.0386 -1.73
  78.0462 C6H6+ 1 78.0464 -2.33
  79.0415 C5H5N+ 1 79.0417 -1.82
  89.0385 C7H5+ 1 89.0386 -1.33
  90.0463 C7H6+ 1 90.0464 -0.97
  91.0542 C7H7+ 1 91.0542 -0.7
  104.0494 C7H6N+ 1 104.0495 -0.9
  105.0447 C6H5N2+ 1 105.0447 -0.48
  105.0572 C7H7N+ 1 105.0573 -0.58
  117.0573 C8H7N+ 1 117.0573 -0.08
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.0383 3831.5 217
  75.0227 1734.2 98
  76.0306 17565.5 999
  77.0384 3633.9 206
  78.0462 4845.6 275
  79.0415 1629.5 92
  89.0385 1382.2 78
  90.0463 2476.3 140
  91.0542 5344.1 303
  104.0494 13927.2 792
  105.0447 4690.9 266
  105.0572 1874.7 106
  117.0573 3965.7 225
//