Spectrum VF-NPL-LTQ006216 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
302.006267152
O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23
AFSDNFLWKVMVRB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
NP_C1_267_p2_H09_POS_iTree_09.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.752546348611465
0.8427966420232738
319.7855161031087
M-H
58747.26654302667 ppm
18.786524951108674 Da