Spectrum LU086054 for 2,2'-Bisphenol F

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/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2
MQCPOLNSJCWPGT-UHFFFAOYSA-N
C13H12O2
200.083729624
OC=1C=CC=CC1CC=2C=CC=CC2O

Mass Spectral Metadata

NameValue
HCD
LU086054
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
200.0837
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
60
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
16.746 min
0.1% formic acid
methanol
41439897.36328
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
0.032291447115008406
0.029392941848626668
199.0765
[M-H]-
0.2329556728204317 ppm
4.637600000023667E-5 Da