ACCESSION: MSBNK-HBM4EU-HB001825
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-f91979a52094cef832ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 1.08
  92.0496 C6H6N+ 1 92.0495 1.85
  93.0574 C6H7N+ 1 93.0573 1.33
  94.0413 C6H6O+ 1 94.0413 0.24
  104.0496 C7H6N+ 1 104.0495 1.05
  105.0574 C7H7N+ 1 105.0573 0.91
  106.0655 C7H8N+ 2 106.0651 3.51
  108.0445 C6H6NO+ 1 108.0444 0.67
  117.0573 C8H7N+ 1 117.0573 0.18
  118.0652 C8H8N+ 2 118.0651 0.97
  119.0731 C8H9N+ 2 119.073 1.37
  121.0525 C7H7NO+ 2 121.0522 2.19
  121.0764 C7H9N2+ 2 121.076 3.03
  122.0602 C7H8NO+ 2 122.06 1.05
  130.0651 C9H8N+ 1 130.0651 -0.46
  132.081 C9H10N+ 1 132.0808 1.39
  146.0964 C10H12N+ 1 146.0964 -0.19
  147.1045 C10H13N+ 1 147.1043 1.37
  185.0381 C7H9N2O2S+ 1 185.0379 0.7
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  91.0543 3874 30
  92.0496 2550.2 20
  93.0574 2864.7 22
  94.0413 4285.6 34
  104.0496 13135.5 104
  105.0574 125875.2 999
  106.0655 3582.6 28
  108.0445 2438.5 19
  117.0573 8291.3 65
  118.0652 17654.9 140
  119.0731 3942.7 31
  121.0525 1507.2 11
  121.0764 2604.8 20
  122.0602 14443.8 114
  130.0651 1850.7 14
  132.081 9959 79
  146.0964 1938.6 15
  147.1045 3488.6 27
  185.0381 61540.7 488
//