Spectrum VF-NPL-QEHF001211 for methysticin

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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/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1
C15H14O5
274.084123548
O=C1OC(C=CC2=CC=C3OCOC3=C2)CC(OC)=C1
GTEXBOVBADJOQH-FWEMWIAWSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C1_260_p12_B06_POS_QEHF_22.raw
20
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.652066676837215
0.4636227500190726
275.0914001464844
[M+H]+
2.5206222922111965 ppm
-6.93401515604819E-4 Da