Spectrum LU118503 for Methfuroxam

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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/C14H15NO2/c1-9-10(2)17-11(3)13(9)14(16)15-12-7-5-4-6-8-12/h4-8H,1-3H3,(H,15,16)
ZWJNEYVWPYIKMB-UHFFFAOYSA-N
C14H15NO2
229.11027872
OC(=NC=1C=CC=CC1)C2=C(OC(=C2C)C)C

Mass Spectral Metadata

NameValue
LU118503
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
229.1103
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
45
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
16.865 min
0.1% formic acid
methanol
10750904.875
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
1.2545670974410457
0.4187847854483633
230.1176
[M+H]+
2.8190803310425814 ppm
-6.487199999867244E-4 Da