ACCESSION: MSBNK-HBM4EU-HB001850
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 155%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 155% (nominal)
AC$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 4.275 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 313.0287
MS$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$SPLASH: splash10-0kdi-9800000000-945aab5673a3d8710067
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -1.97
  75.0227 C6H3+ 1 75.0229 -2.42
  76.0307 C6H4+ 1 76.0308 -0.62
  77.0385 C6H5+ 1 77.0386 -1.16
  78.0463 C6H6+ 1 78.0464 -0.7
  79.0416 C5H5N+ 1 79.0417 -0.81
  89.0389 C7H5+ 1 89.0386 3.16
  90.0464 C7H6+ 1 90.0464 0.16
  91.0542 C7H7+ 1 91.0542 -0.02
  92.0498 C6H6N+ 2 92.0495 3.99
  93.0571 C6H7N+ 1 93.0573 -1.78
  94.0411 C6H6O+ 1 94.0413 -2.25
  95.0493 C6H7O+ 1 95.0491 2.04
  96.0443 C5H6NO+ 1 96.0444 -0.63
  104.0495 C7H6N+ 1 104.0495 0.22
  105.0448 C6H5N2+ 1 105.0447 0.98
  105.0573 C7H7N+ 1 105.0573 0
  117.0573 C8H7N+ 1 117.0573 0.22
  118.0652 C8H8N+ 1 118.0651 0.63
  130.0654 C9H8N+ 2 130.0651 2.18
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0384 8218.5 190
  75.0227 2143.1 49
  76.0307 41883.4 968
  77.0385 7731.1 178
  78.0463 10961.9 253
  79.0416 4810.1 111
  89.0389 1891.4 43
  90.0464 3958.6 91
  91.0542 14184.6 327
  92.0498 1403.8 32
  93.0571 1558 36
  94.0411 1748.2 40
  95.0493 1237.4 28
  96.0443 1275.3 29
  104.0495 43209.9 999
  105.0448 10607.4 245
  105.0573 23835.8 551
  117.0573 13659.6 315
  118.0652 3649.7 84
  130.0654 2303.5 53
//