Spectrum VF-NPL-QEHF002785 for ONONETIN

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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/C15H14O4/c1-19-12-5-2-10(3-6-12)8-14(17)13-7-4-11(16)9-15(13)18/h2-7,9,16,18H,8H2,1H3
C15H14O4
258.089208928
O=C(C1=CC=C(O)C=C1O)CC2=CC=C(OC)C=C2
XHBZOAYMBBUURD-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_C1_179_p8_B04_POS_QEHF_136.raw
7
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.511707179510531
0.7472347851332855
297.0523986816406
[M+K]+
454.83640919586105 ppm
-0.13511024635937474 Da