ACCESSION: MSBNK-HBM4EU-HB001821
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 61.0393
MS$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$SPLASH: splash10-000i-0900000000-5d600babe86cb3827a6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0539 C7H7+ 1 91.0542 -3.44
  92.0494 C6H6N+ 1 92.0495 -0.39
  93.0574 C6H7N+ 1 93.0573 0.76
  104.0496 C7H6N+ 1 104.0495 1.05
  105.0573 C7H7N+ 1 105.0573 -0.39
  106.0651 C7H8N+ 1 106.0651 -0.01
  108.0443 C6H6NO+ 1 108.0444 -0.95
  117.0572 C8H7N+ 1 117.0573 -0.8
  118.0651 C8H8N+ 1 118.0651 -0.19
  119.0729 C8H9N+ 1 119.073 -0.17
  121.0763 C7H9N2+ 2 121.076 1.89
  122.06 C7H8NO+ 1 122.06 0.05
  132.0807 C9H10N+ 1 132.0808 -0.23
  146.0963 C10H12N+ 1 146.0964 -0.92
  147.1042 C10H13N+ 1 147.1043 -0.29
  185.0378 C7H9N2O2S+ 1 185.0379 -0.45
  227.0851 C10H15N2O2S+ 1 227.0849 1.02
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  91.0539 1013.5 4
  92.0494 5419.3 22
  93.0574 1696.7 7
  104.0496 3729.7 15
  105.0573 59437.3 247
  106.0651 5119.6 21
  108.0443 2526.9 10
  117.0572 3802.6 15
  118.0651 15368.3 64
  119.0729 4693.8 19
  121.0763 1979.8 8
  122.06 16061.9 66
  132.0807 18963.2 79
  146.0963 3295 13
  147.1042 8140.9 33
  185.0378 239604.3 999
  227.0851 3174 13
//