Spectrum LU038053 for Bisphenol AF

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/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H
ZFVMWEVVKGLCIJ-UHFFFAOYSA-N
C15H10F6O2
336.05849888
FC(F)(F)C(C1=CC=C(O)C=C1)(C2=CC=C(O)C=C2)C(F)(F)F

Mass Spectral Metadata

NameValue
LU038053
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
336.0585
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
17.625 min
0.1% formic acid
methanol
51122623.20117
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
0.9943356569701799
0.32168295064659075
335.0512
[M-H]-
0.06828807065089415 ppm
-2.2880000017266866E-5 Da