Spectrum CCMSLIB00000851070 for NCGC00381200-01_C11H16O5_

Rating: (*)★(*)★(*)☆( )☆( )☆

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/C11H16O5/c1-7-4-8(12)16-10(2,5-7)6-11(3,15)9(13)14/h4,15H,5-6H2,1-3H3,(H,13,14)
C11H16O5
228.09977361199998
O=C1OC(C)(CC(=C1)C)CC(O)(C(=O)O)C
OLSZGECXFBCCRZ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
228.1
1
negative
A11_RA11_01_8261.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.808338167314558
0.7853512874797518
273.098
[M+FA-H]-