Spectrum VF-NPL-LTQ000345 for tricetin

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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/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H
C15H10O7
302.04265266
O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3
ARSRJFRKVXALTF-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
120_97_iTree_NEG_08012014_08.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.5123985174731125
0.3183710993225985
301.10479736328125
M-H
230.5532953614722 ppm
0.06942070328125283 Da