Spectrum FIO00955 for Scopoletin

Rating: (*)★(*)★(*)★(*)★(*)☆

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
Natural Product; Phenylpropanoids
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
FIO00955
2020.06.09
Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
CC BY
(c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
[Raw Data] CBA72_Scopoletin_neg_30eV.txt
192.04226
maXis, Bruker Daltonics
LC-ESI-QTOF
MS2
4500 V
30 eV
Nitrogen
8 l/min
200 C
CID
ESI
3.0 bar
Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
40 C
5-100%B in 10min
400ul/min
0.1% formic acid in water
Acetonitrile
centroid
Mass++ 2.7.5
negative
1.272905129020078
0.7104218790976919
[M-H]-
191.03498273600002
0.0 ppm
0.0 Da