ACCESSION: MSBNK-HBM4EU-HB001831
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 4.280 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 308.0734
MS$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$SPLASH: splash10-0a4i-1900000000-e7778fae0fb7eb4d88a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -4.62
  65.0385 C5H5+ 1 65.0386 -1.9
  76.0308 C6H4+ 1 76.0308 0.84
  77.0386 C6H5+ 1 77.0386 0.58
  78.0463 C6H6+ 1 78.0464 -0.85
  79.0417 C5H5N+ 1 79.0417 0.5
  90.0466 C7H6+ 1 90.0464 2.31
  91.0542 C7H7+ 1 91.0542 0.09
  92.0494 C6H6N+ 1 92.0495 -0.48
  93.0573 C6H7N+ 1 93.0573 -0.4
  94.0413 C6H6O+ 1 94.0413 0.06
  95.0492 C6H7O+ 1 95.0491 0.78
  104.0495 C7H6N+ 1 104.0495 0.57
  105.0573 C7H7N+ 1 105.0573 -0.01
  106.0651 C7H8N+ 1 106.0651 0.15
  108.0442 C6H6NO+ 1 108.0444 -2.15
  117.0573 C8H7N+ 1 117.0573 0.01
  118.0651 C8H8N+ 1 118.0651 -0.16
  119.0729 C8H9N+ 1 119.073 -0.78
  122.0601 C7H8NO+ 1 122.06 0.37
  130.065 C9H8N+ 1 130.0651 -1.18
  132.0808 C9H10N+ 1 132.0808 0.31
  134.0603 C8H8NO+ 2 134.06 1.72
  137.0473 C7H7NO2+ 1 137.0471 1.29
  146.0965 C10H12N+ 1 146.0964 0.48
  147.104 C10H13N+ 1 147.1043 -1.8
  185.038 C7H9N2O2S+ 1 185.0379 0.15
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55.054 5167.1 27
  65.0385 3192.6 16
  76.0308 2868.4 15
  77.0386 3728.8 19
  78.0463 4340.9 22
  79.0417 2549.3 13
  90.0466 1587.6 8
  91.0542 10025.3 52
  92.0494 4203.7 22
  93.0573 6115.4 32
  94.0413 6799.8 35
  95.0492 3063.5 16
  104.0495 31840.2 167
  105.0573 189582.4 999
  106.0651 6079.9 32
  108.0442 2650.3 13
  117.0573 16600.9 87
  118.0651 22307.4 117
  119.0729 5189 27
  122.0601 14294 75
  130.065 2443.6 12
  132.0808 9427.6 49
  134.0603 2716.1 14
  137.0473 1855.1 9
  146.0965 2983.5 15
  147.104 2456.4 12
  185.038 37026.7 195
//