Spectrum VF-NPL-QTOF009553 for rubiadin

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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
IRZTUXPRIUZXMP-UHFFFAOYSA-N
C15H10O4
254.0579088
O=C1C=2C=CC=CC2C(=O)C3=C(O)C(=C(O)C=C13)C
InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
MX_C2_165
5.7075 minutes
2.6675114113045146
0.7696810969207486
255.0652
[M+H]+
2.6612803314715845 ppm
-6.78800000002866E-4 Da