Spectrum FIO00939 for Curcumin

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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
Natural Product; Phenols
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13-
C21H20O6
368.12598835999995
O=C(C=CC1=CC=C(O)C(OC)=C1)C=C(O)C=CC2=CC=C(O)C(OC)=C2
ZIUSSTSXXLLKKK-KOBPDPAPSA-N

Mass Spectral Metadata

NameValue
Nitrogen
FIO00939
2020.06.09
Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
CC BY
(c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
[Raw Data] CBA71_Curcumin_pos_20eV.txt
368.12599
maXis, Bruker Daltonics
LC-ESI-QTOF
MS2
4500 V
20 eV
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
positive
2.1243073167556643
0.6872462442072493
[M+H]+
369.13395835999995
0.0 ppm
0.0 Da