Spectrum CCMSLIB00004679180 for Makaluvone

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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
[C11H10BrN2O2]+
280.9920160800907
O=C1C(=O)C2=C3C(=CN2C)CC[NH2+]C3=C1Br
InChI=1S/C11H9BrN2O2/c1-14-4-5-2-3-13-8-6(5)9(14)11(16)10(15)7(8)12/h4,13H,2-3H2,1H3/p+1
KIFRTCOTROBDII-UHFFFAOYSA-O

Mass Spectral Metadata

NameValue
GNPS-LIBRARY
shaq, Dorrington, J. Kalinski
positive
3.921577670918753
LC-ESI
Isolated
qTof
0.0
1
f.shaq/Sponges/march14/15-027_RA4_01_1432.mzXML;
MS2
0.6863425022495695
280.99
[M+H]+
3594.3844268148264 ppm
-1.0099860800906981 Da