ACCESSION: MSBNK-HBM4EU-HB001843
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 140%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140% (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 313.0288
MS$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$SPLASH: splash10-0pdi-5900000000-e1cd7147d6a6a65da3f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.44
  76.0307 C6H4+ 1 76.0308 -0.77
  77.0386 C6H5+ 1 77.0386 -0.21
  78.0464 C6H6+ 1 78.0464 -0.36
  79.0416 C5H5N+ 1 79.0417 -0.27
  90.0461 C7H6+ 1 90.0464 -2.81
  91.0543 C7H7+ 1 91.0542 0.31
  93.0571 C6H7N+ 1 93.0573 -2.14
  94.0413 C6H6O+ 1 94.0413 -0.1
  104.0495 C7H6N+ 1 104.0495 0.21
  105.0448 C6H5N2+ 1 105.0447 0.31
  105.0573 C7H7N+ 1 105.0573 -0.01
  117.0573 C8H7N+ 1 117.0573 0.19
  118.0651 C8H8N+ 1 118.0651 -0.38
  130.0648 C9H8N+ 1 130.0651 -2.13
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.0384 5512.4 140
  76.0307 21779.8 553
  77.0386 3181.1 80
  78.0464 10160.8 258
  79.0416 3872.6 98
  90.0461 1737.7 44
  91.0543 13291.8 337
  93.0571 2011.1 51
  94.0413 2672.4 67
  104.0495 39331 999
  105.0448 5639 143
  105.0573 38750.5 984
  117.0573 9671.5 245
  118.0651 5512 140
  130.0648 1331.5 33
//