Spectrum LU108605 for Aloe-emodin

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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/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
YDQWDHRMZQUTBA-UHFFFAOYSA-N
C15H10O5
270.05282342
O=C1C=2C=CC=C(O)C2C(=O)C3=C(O)C=C(C=C13)CO

Mass Spectral Metadata

NameValue
2020.08.19
LU108605
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
270.0528
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
75
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
16.458 min
0.1% formic acid
methanol
2715890.25
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
2.8366706740462266
0.6986111285587264
271.0601
[M+H]+
2.5581780572080053 ppm
-6.934200000046076E-4 Da