Spectrum VF-NPL-LTQ000742 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
35
MX_C1_260_p12_B06_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.0312418923986653
0.6407466137286549
275.07329813639325
M+H
68.32873904544572 ppm
-0.018795411606731705 Da