Spectrum VF-NPL-LTQ001731 for isoimperatorin

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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/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3
C16H14O4
270.089208928
O=C1OC=2C=C3OC=CC3=C(OCC=C(C)C)C2C=C1
IGWDEVSBEKYORK-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
negative
35
MX_C2_111_p14_H03_NEG_iTree_04.raw
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.6818457148938899
0.983695431528805
269.1876667983659
M-H
392.78868762251 ppm
0.10573387036589565 Da