Spectrum VF-NPL-QTOF004859 for 7,8-dihydromethysticin

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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
RSIWXFIBHXYNFM-NSHDSACASA-N
C15H16O5
276.099773612
O=C1OC(CC(OC)=C1)CCC2=CC=C3OCOC3=C2
InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
2.3958218621459313
0.6124252998567742
277.1074
[M+H]+
1.239995756138826 ppm
-3.436119999946641E-4 Da
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
MX_C1_110
4.8575 minutes