Spectrum VF-NPL-LTQ007243 for Acacetin

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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
284.068473484
O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
C16H12O5
DANYIYRPLHHOCZ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
NP_C4_29_p4_F10_iTree_POS_27.RAW
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.6442386959827449
0.9294399718430786
285.212646484375
M-H
7543.315581880673 ppm
2.1514490003750097 Da