Spectrum CCMSLIB00004681489 for Fumonisin B1

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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
116355-83-0
C34H59NO15
721.3884701879999
O=C(O)CC(C(=O)O)CC(=O)OC(CC(C)CC(O)CCCCC(O)CC(O)C(N)C)C(OC(=O)CC(C(=O)O)CC(=O)O)C(C)CCCC
InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)
UVBUBMSSQKOIBE-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
0.0
1
f.rmenezes/MS2_spectra/120717_RM_T2_HT-2_DON_FumonisinB1_1ul_ms2.mzXML;
MS2
GNPS-LIBRARY
rmenezes, Riya Menezes, Ales Svatos
positive
2.1958711685942323
0.5913096956653401
722.396
[M+H]+
0.6093444592307766 ppm
-4.401879999704761E-4 Da