Spectrum LU044401 for PharmaGSID_47330

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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/C21H15F2N5O/c1-21(2,29)18-11-26-28-17(10-25-20(28)27-18)12-6-7-15(22)14(8-12)19-13(9-24)4-3-5-16(19)23/h3-8,10-11,29H,1-2H3
PCZLQMGFNUNVOM-UHFFFAOYSA-N
C21H15F2N5O
391.12446654
N#CC1=CC=CC(F)=C1C2=CC(=CC=C2F)C3=CN=C4N=C(C=NN43)C(O)(C)C

Mass Spectral Metadata

NameValue
LU044401
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
391.1245
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
17.091 min
0.1% formic acid
methanol
19762923.25
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
0.10902056012304602
0.06084553311724114
392.1317
[M+H]+
1.8782975209380852 ppm
-7.36539999991237E-4 Da