Spectrum CB000108 for tubermycin B

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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
Alkaloids
InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)
JGCSKOVQDXEQHI-UHFFFAOYSA-N
C13H8N2O2
224.058577496
O=C(O)C=1C=CC=C2N=C3C=CC=CC3=NC21

Mass Spectral Metadata

NameValue
BY-CC
CB000108
2018.04.04
Nogawa T, Okano A, CSRS, RIKEN
224.2209
ABSciex API3200 LC/MS system
LC-ESI-QQQ
MS1
positive
4.024424131994637
0.8777432229817109
[M+H]+
225.066547496
0.0 ppm
0.0 Da