Spectrum CCMSLIB00000424790 for 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
518-82-1
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
C15H10O5
270.05282342
O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(O)C=C(C=C13)C
RHMXXJGYXNZAPX-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Isolated
qTof
270.053
1
f.10mauriz/22_br_pos_H_30eV.mgf;
MS2
GNPS-LIBRARY
Lucas Marques, 10mauriz, Norberto Lopes
positive
1.8880848609171519
0.8199848364613876
271.006
[M+H]+
202.18526527091643 ppm
-0.054793420000009974 Da