Spectrum VF-NPL-QEHF003087 for Ellagic Acid

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
C14H6O8
302.00626715199996
O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23
AFSDNFLWKVMVRB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
NP_C1_267_p2_H09_POS_QEHF_82.raw
8
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.4430994784182785
0.6240378564218346
303.0135803222656
[M+H]+
2.1676577453745285 ppm
-6.56829734339226E-4 Da