Spectrum LU091952 for Metamitron

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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/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
VHCNQEUWZYOAEV-UHFFFAOYSA-N
C10H10N4O
202.08546094
O=C1C(=NN=C(N1N)C)C=2C=CC=CC2

Mass Spectral Metadata

NameValue
LU091952
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
202.0855
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
30
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
12.837 min
0.1% formic acid
methanol
326197.1464844
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
1.1581615636647387
0.835436972223663
201.0782
[M-H]-
0.07489623444871511 ppm
1.5060000009725627E-5 Da