Spectrum CCMSLIB00005723573 for Beauvericin

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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
26048-05-5
InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1
C45H57N3O9
783.409480404
O=C1OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C1CC=2C=CC=CC2)C(C)C)CC=3C=CC=CC3)C(C)C)CC=4C=CC=CC4)C(C)C
GYSCAQFHASJXRS-FFCOJMSVSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
783.409
1
beauvericin_100ugmL_MS2_gengrad.mzXML
MS2
GNPS-LIBRARY
T Witte, D Overy, mpanitchpakdi
positive
1.9459343869527133
0.4164360510279198
806.399
[M+H]+
27258.89986966754 ppm
21.981549596000036 Da