Spectrum VF-NPL-LTQ001962 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
35
MX_C2_293_p18_G05_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.28767756893729834
0.4150310020808332
193.07318011197177
M-H
10556.60540106972 ppm
2.038197375971748 Da