ACCESSION: MSBNK-HBM4EU-HB001846
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 135%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 135% (nominal)
AC$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$SPLASH: splash10-0pdi-5900000000-e95aab2d696918d3fc12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.21
  66.0464 C5H6+ 1 66.0464 0.24
  75.0229 C6H3+ 1 75.0229 -0.48
  76.0307 C6H4+ 1 76.0308 -0.52
  77.0385 C6H5+ 1 77.0386 -1.16
  78.0464 C6H6+ 1 78.0464 -0.21
  79.0416 C5H5N+ 1 79.0417 -0.23
  79.0542 C6H7+ 1 79.0542 0.22
  90.0464 C7H6+ 1 90.0464 -0.52
  91.0542 C7H7+ 1 91.0542 0.15
  92.0496 C6H6N+ 1 92.0495 0.92
  93.0574 C6H7N+ 1 93.0573 0.76
  94.0414 C6H6O+ 1 94.0413 0.67
  95.0493 C6H7O+ 1 95.0491 1.24
  104.0496 C7H6N+ 1 104.0495 0.81
  105.0448 C6H5N2+ 1 105.0447 0.83
  105.0573 C7H7N+ 1 105.0573 0.44
  117.0573 C8H7N+ 1 117.0573 0.35
  118.0652 C8H8N+ 1 118.0651 0.25
  130.0652 C9H8N+ 2 130.0651 0.42
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0384 8486.5 117
  66.0464 1887.3 26
  75.0229 2429.4 33
  76.0307 27495 382
  77.0385 4925.4 68
  78.0464 16071.9 223
  79.0416 7290.8 101
  79.0542 1002.1 13
  90.0464 2362.4 32
  91.0542 17006.5 236
  92.0496 2002 27
  93.0574 2638.8 36
  94.0414 6053.7 84
  95.0493 1315.7 18
  104.0496 53422.9 742
  105.0448 6550.7 91
  105.0573 71874.5 999
  117.0573 15251.2 211
  118.0652 10651.6 148
  130.0652 2406.4 33
//