Spectrum CCMSLIB00005723373 for Brevetoxin 3

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
InChI=1S/C50H72O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,26,28-42,44-45,51-52H,1,11-15,17-24H2,2-8H3/b10-9-
C50H72O14
896.492206984
O=C1OC2CC3OC4CC(C)C5OC6CC7OC8(C)CC=CC9OC%10CC%11OC(CC(=C)CO)CC(O)C%11(OC%10CC9OC8CC7(OC6(C)CCC5OC4CC3(OC2C(=C1)C)C)C)C
BKMHDYJRAAJTAD-KTKRTIGZSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
0.0
1
f.daniel/200604_RedTide/Pos/MZXML/Breve-Oka_10000ngmL.mzXML;
MS2
GNPS-LIBRARY
Daniel Petras, daniel
positive
4.1407023491030035
0.8391375464164065
897.497
[M+H]+
3.5398268740646985 ppm
-0.0031769839999924443 Da