Spectrum CCMSLIB00000853581 for NCGC00381200-01_C11H16O5_

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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/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
positive
A11_RA11_01_7946.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.897358181288012
0.9113075636086102
229.107
[M+H]+
3.245697425131144 ppm
-7.43611999979521E-4 Da