Spectrum HB001853 for Sulthiame

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
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)
HMHVCUVYZFYAJI-UHFFFAOYSA-N
C10H14N2O4S2
290.039498928
O=S(=O)(N)C1=CC=C(C=C1)N2CCCCS2(=O)=O

Mass Spectral Metadata

NameValue
HB001853
2018.09.08
291.0468
Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
CC0
Copyright (C) 2018
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
290.0395
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
HCD
170% (nominal)
15000
Kinetex Evo C18 2.6 um 50 x 2.1 mm
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
300 uL/min
4.498 min
water with 0.1% formic acid
methanol with 0.1% formic acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.9.1
positive
2.1126872753319317
0.8810590267632505
[M+H]+
2.2983520175513386 ppm
-6.689279999818609E-4 Da