Spectrum VF-NPL-LTQ001968 for Hymecromone

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

Mass Spectral Metadata

NameValue
35
MX_C2_294_p13_B02_NEG_iTree_08.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
175.0333094103583
M-H
38.61382535961425 ppm
-0.006758705641686902 Da