Spectrum FIO00694 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
Natural Product; Peptide derivatives
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
GYSCAQFHASJXRS-UHFFFAOYSA-N
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

Mass Spectral Metadata

NameValue
LC-ESI-QTOF
FIO00694
2016.01.19 (Created 2014.10.02)
Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
CC BY-NC
(c) Research Center Rene Rachou (FIOCRUZ, Brazil)
[Raw Data] CBA19_Beauvericin_pos_20eV_1-1_01_1374.txt
783.40948
maXis (Bruker Daltonics)
MS2
4500 V
20 eV
Nitrogen
8 l/min
200 C
CID
ESI
2.0 bar
Supelco Titan C18 1.9um
40 C
5-100%B in 12min
200ul/min
0.1% formic acid in water
Acetonitrile
local
Mass++ 2.7.2
positive
1.6962517899063954
0.6263738350256579
[M+H]+
784.417450404
0.0 ppm
0.0 Da