Spectrum VF-NPL-LTQ007395 for Metameconine

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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/C10H10O4/c1-12-8-3-6-5-14-10(11)7(6)4-9(8)13-2/h3-4H,5H2,1-2H3
C10H10O4
194.0579088
O=C1OCC2=CC(OC)=C(OC)C=C12
UKFAWRZYFYOXEG-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
NP_UC_2043_p01_H07_01_POS_iTree_01.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.8668418131068665
0.7890334215701996
195.02433013916016
M-H
10120.262111664746 ppm
1.9736973391601396 Da