Spectrum LU109701 for Fenamiphos

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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/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)
ZCJPOPBZHLUFHF-UHFFFAOYSA-N
C13H22NO3PS
303.105801194
O=P(OC1=CC=C(SC)C(=C1)C)(OCC)NC(C)C

Mass Spectral Metadata

NameValue
LU109701
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
303.1058
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
15
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
18.218 min
0.1% formic acid
methanol
42799130.0625
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
1.3374182530986725
0.6086852781885757
304.1131
[M+H]+
2.2070538888522915 ppm
-6.711940000059258E-4 Da