Spectrum VF-NPL-QEHF005064 for Scopoletin

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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/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
C10H8O4
192.042258736
O=C1OC=2C=C(O)C(OC)=CC2C=C1
RODXRVNMMDRFIK-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_293_p18_G05_NEG_QEHF_1290.raw
11
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.6896957576622418
0.34824509859863373
191.0349884033203
[M-H]-
0.02966639955434827 ppm
5.667320294833189E-6 Da