Spectrum MetaboBASE0273 for Scopoletin

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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
RODXRVNMMDRFIK-UHFFFAOYSA-N
C10H8O4
192.042258736
O=C1OC=2C=C(O)C(OC)=CC2C=C1

Mass Spectral Metadata

NameValue
LC-ESI-TOF
License CC-BY-NC-SA 4.0 International
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
impact HD
ESI
negative
MS2
5
Nitrogen
10
0.014
2014-01-10 14:40:31+01:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
263.4
C:\Data\Confirmed Standards\14Jan9 Confirmed stds MSMS\Scopolein (vial 77).d
1.20827754203881
0.6209318259763413
191.0344
[M-H]-
3.0504244262424653 ppm
-5.827360000125736E-4 Da