Spectrum LU082401 for Flavone

CLEAN

Rating: (*)(*)(*)(*)(*)

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/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
VHBFFQKBGNRLFZ-UHFFFAOYSA-N
C15H10O2
222.06807956
O=C1C=C(OC=2C=CC=CC12)C=3C=CC=CC3

Mass Spectral Metadata

NameValue
positive
LU082401
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
222.0681
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
17.855 min
0.1% formic acid
methanol
34125522.5
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
0.00825612711907036
0.011911073651631693
223.0754
[M+H]+
2.9118405704949217 ppm
-6.495599999993829E-4 Da