Spectrum VF-NPL-QEHF007586 for herniarin

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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/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
C10H8O3
176.04734411599998
O=C1OC=2C=C(OC)C=CC2C=C1
LIIALPBMIOVAHH-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_54_p12_H10_NEG_QEHF_150.raw
7
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.8928401428985038
0.7223581978618525
175.0400695800781
[M-H]-
0.008364245477135093 ppm
1.4640781103025802E-6 Da