Spectrum VF-NPL-LTQ006091 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
direct infusion
3.50 kV
275 C
35
NP_C1_179_p8_B04_POS_iTree_12.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
ESI Ion Max
0.754750621971082
0.6870036224390821
259.0113267164964
M-H
7449.071100308375 ppm
1.9293937884963839 Da