Spectrum EA294114 for Thiamethoxam

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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/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+
NWWZPOKUUAIXIW-DHZHZOJOSA-N
C8H10ClN5O3S
291.01928785999996
O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2

Mass Spectral Metadata

NameValue
EA294114
CC BY
2014.01.14
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
Copyright (C) 2012 Eawag, Duebendorf, Switzerland
291.0193
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
CID
35 % (nominal)
30000
XBridge C18 3.5um, 2.1x50mm, Waters
90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
200 ul/min
4.1 min
water with 0.1% formic acid
RMassBank 1.3.1
methanol with 0.1% formic acid
Spline
loess on assigned fragments and MS1
Peaks with additional N2/O included
positive
1.1233515444294173
0.42566394137151536
292.0266
[M+H]+
2.2527399900892457 ppm
-6.57859999989796E-4 Da