ACCESSION: MSBNK-HBM4EU-HB001841
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 130%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130% (nominal)
AC$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$SPLASH: splash10-0pb9-4900000000-0f2ce9c0a8aad1217772
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.62
  76.0307 C6H4+ 1 76.0308 -0.17
  77.0386 C6H5+ 1 77.0386 0.58
  78.0464 C6H6+ 1 78.0464 -0.16
  79.0416 C5H5N+ 1 79.0417 -0.47
  90.0467 C7H6+ 1 90.0464 2.86
  91.0543 C7H7+ 1 91.0542 0.64
  93.0575 C6H7N+ 1 93.0573 1.63
  94.0414 C6H6O+ 1 94.0413 0.54
  95.0494 C6H7O+ 1 95.0491 3.19
  104.0496 C7H6N+ 1 104.0495 0.73
  105.0447 C6H5N2+ 1 105.0447 0.16
  105.0574 C7H7N+ 1 105.0573 0.57
  117.0573 C8H7N+ 1 117.0573 0.38
  118.0652 C8H8N+ 1 118.0651 0.72
  130.0653 C9H8N+ 2 130.0651 1.39
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0385 4956.9 69
  76.0307 20865.8 293
  77.0386 3992.3 56
  78.0464 10265.2 144
  79.0416 3669.7 51
  90.0467 1247.6 17
  91.0543 14305.4 201
  93.0575 2359.9 33
  94.0414 5934.5 83
  95.0494 1344.2 18
  104.0496 46318.7 652
  105.0447 5055.7 71
  105.0574 70951.3 999
  117.0573 13660.7 192
  118.0652 9660.1 136
  130.0653 2490.4 35
//