Spectrum VF-NPL-LTQ003813 for isokaempferide

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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/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3
C16H12O6
300.06338810399996
O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3
VJJZJBUCDWKPLC-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
NaN
M-H
35
MX_C4_34_p10_A04_iTree_POS_37.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
301.0931701660156
6765.540582977936 ppm
2.03705806201566 Da