Spectrum VF-NPL-QEHF000076 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
35HCD
120_11_POS_QEHF_44.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.6534365377795424
0.4953596193019432
285.0758056640625
[M+H]+
2.237369586643966 ppm
-6.378199374807991E-4 Da