Spectrum LU131754 for 2,3,4-Trihydroxbenzophenone

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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/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H
HTQNYBBTZSBWKL-UHFFFAOYSA-N
C13H10O4
230.0579088
O=C(C=1C=CC=CC1)C2=CC=C(O)C(O)=C2O

Mass Spectral Metadata

NameValue
LU131754
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
230.0579
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
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
15.346 min
0.1% formic acid
methanol
36086136.44434
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
1.5846192521804536
0.48636350509820453
229.0506
[M-H]-
0.14319979958062443 ppm
-3.280000001382177E-5 Da