Spectrum VF-NPL-QEHF000074 for Glycitein

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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/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
C16H12O5
284.068473484
O=C1C(=COC2=CC(O)=C(OC)C=C12)C=3C=CC(O)=CC3
DXYUAIFZCFRPTH-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
120_11_NEG_QEHF_46.raw
14
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.6813323510763012
0.3152861450709978
283.0611877441406
[M-H]-
0.03440902457477888 ppm
-9.739859365254233E-6 Da