Spectrum CCMSLIB00000852088 for NCGC00180572-02_C15H20O6_Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (2xi,3alpha,7alpha,11xi)-

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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
n/a
n/a
InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9?,11-,12?,13-,14-,15+/m1/s1
C15H20O6
296.12598835999995
O=C1C(=CC2OC3C(O)CC(C)(C43OC4)C2(CO)C1O)C
LINOMUASTDIRTM-JSXZITHDSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
296.126
1
positive
E11_RE11_01_7972.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.513325449619797
0.870998451752272
297.133
[M+H]+
3.225356994914974 ppm
-9.583599999700709E-4 Da