Spectrum LU074956 for 2',4',5'-Trihydroxybutyrophenone

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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/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3
SRUQARLMFOLRDN-UHFFFAOYSA-N
C10H12O4
196.073558864
O=C(C1=CC(O)=C(O)C=C1O)CCC

Mass Spectral Metadata

NameValue
LU074956
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
196.0736
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
90
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
15.334 min
0.1% formic acid
methanol
5132967.364258
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
2.4610653066318773
0.7235879105108454
195.0663
[M-H]-
0.08784705506155356 ppm
1.7135999996753526E-5 Da