Spectrum CCMSLIB00005435726 for Leucinostatin_K;_Paecilotoxin_K observed in Leucino A/B standard, annotate with dereplicator

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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
C62H111N11O14
1233.831197232
O=C(C=CC(C)CC)N1CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(=O)NC(C)C[N+]([O-])(C)C)(C)C)(C)C)CC(C)C)CC(C)C)(C)C)C(O)C(C)C)CC(C)CC(O)CC(=O)CC
InChI=1S/C62H111N11O14/c1-21-38(9)23-24-49(77)72-33-40(11)31-47(72)55(82)66-46(30-39(10)29-43(75)32-42(74)22-2)53(80)68-50(51(78)37(7)8)56(83)70-61(15,16)58(85)67-44(27-35(3)4)52(79)65-45(28-36(5)6)54(81)69-62(17,18)59(86)71-60(13,14)57(84)63-26-25-48(76)64-41(12)34-73(19,20)87/h23-24,35-41,43-47,50-51,75,78H,21-22,25-34H2,1-20H3,(H,63,84)(H,64,76)(H,65,79)(H,66,82)(H,67,85)(H,68,80)(H,69,81)(H,70,83)(H,71,86)/b24-23+/t38-,39-,40+,41+,43?,44+,45-,46-,47+,50+,51-/m1/s1
QAJHIWCONAFMCM-BHDPXXJYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
0.0
1
f.lfnothias/1901_fungal_symbiont_annotation_confirmation/Pure_compounds/Pure_compounds_mzML/LeucinostatinAandB_1uL_sensitive.mzML;
MS2
GNPS-LIBRARY
Dorrestein, lfnothias
positive
2.29417923766546
0.5347164491668978
1234.84
[M+H]+
0.6743934436925509 ppm
8.327680000093096E-4 Da