ACCESSION: MSBNK-HBM4EU-HB001813
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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 4.769 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$SPLASH: splash10-000i-0910000000-d6588043fa1661695641
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0494 C6H6N+ 1 92.0495 -0.86
  93.0575 C6H7N+ 1 93.0573 2.35
  105.0574 C7H7N+ 1 105.0573 0.89
  106.0651 C7H8N+ 1 106.0651 -0.26
  108.0445 C6H6NO+ 1 108.0444 1.21
  118.065 C8H8N+ 1 118.0651 -0.77
  119.0731 C8H9N+ 2 119.073 1.62
  122.0599 C7H8NO+ 1 122.06 -0.89
  132.0808 C9H10N+ 1 132.0808 -0.14
  146.0967 C10H12N+ 1 146.0964 1.6
  147.1042 C10H13N+ 1 147.1043 -0.07
  156.0113 C6H6NO2S+ 1 156.0114 -0.62
  185.0379 C7H9N2O2S+ 1 185.0379 -0.1
  198.0456 C8H10N2O2S+ 1 198.0457 -0.86
  199.0537 C8H11N2O2S+ 1 199.0536 0.61
  227.0848 C10H15N2O2S+ 1 227.0849 -0.19
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  92.0494 2190.5 5
  93.0575 1772.3 4
  105.0574 2524.6 6
  106.0651 5345.4 12
  108.0445 3358.7 8
  118.065 10284.3 24
  119.0731 2680.7 6
  122.0599 2056.3 4
  132.0808 21387.8 51
  146.0967 3802.1 9
  147.1042 27099.1 65
  156.0113 9680.4 23
  185.0379 412520.9 999
  198.0456 3908.6 9
  199.0537 4555 11
  227.0848 92686.5 224
//