ACCESSION: MSBNK-HBM4EU-HB001848
RECORD_TITLE: Sulthiame; LC-ESI-ITFT; MS2; CE: 145%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 145% (nominal)
AC$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$SPLASH: splash10-0kxr-7900000000-0c9ff320d35796dc97d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.56
  66.0462 C5H6+ 1 66.0464 -3.11
  75.0226 C6H3+ 1 75.0229 -4.55
  76.0307 C6H4+ 1 76.0308 -0.22
  77.0386 C6H5+ 1 77.0386 0.13
  78.0464 C6H6+ 1 78.0464 -0.51
  79.0416 C5H5N+ 1 79.0417 -0.61
  79.0542 C6H7+ 1 79.0542 0.03
  89.0386 C7H5+ 1 89.0386 0.59
  90.0465 C7H6+ 1 90.0464 1.17
  91.0543 C7H7+ 1 91.0542 0.57
  92.0494 C6H6N+ 1 92.0495 -0.74
  93.0573 C6H7N+ 1 93.0573 -0.14
  94.0414 C6H6O+ 1 94.0413 0.75
  95.0492 C6H7O+ 1 95.0491 0.44
  96.0445 C5H6NO+ 1 96.0444 1.04
  104.0496 C7H6N+ 1 104.0495 0.81
  105.0448 C6H5N2+ 1 105.0447 0.98
  105.0574 C7H7N+ 1 105.0573 0.59
  117.0573 C8H7N+ 1 117.0573 0.15
  118.0651 C8H8N+ 1 118.0651 -0.01
  130.0651 C9H8N+ 1 130.0651 -0.05
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.0384 7938.8 140
  66.0462 1616.6 28
  75.0226 1776.6 31
  76.0307 37080 657
  77.0386 8113.1 143
  78.0464 15498.7 274
  79.0416 5850.8 103
  79.0542 1367.5 24
  89.0386 943.9 16
  90.0465 3704.4 65
  91.0543 18108.3 321
  92.0494 1766.1 31
  93.0573 2816.2 49
  94.0414 2931.5 51
  95.0492 1309.6 23
  96.0445 1137.2 20
  104.0496 56346.4 999
  105.0448 6767.9 119
  105.0574 46363.5 822
  117.0573 16184.5 286
  118.0651 8314.6 147
  130.0651 2177.1 38
//