Spectrum MoNA016605 for FINACEA

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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
BDJRBEYXGGNYIS-UHFFFAOYSA-N
C9H16O4
188.104858992
O=C(O)CCCCCCCC(=O)O
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

Mass Spectral Metadata

NameValue
C9H16O4
-1
2.7658
-1
LC-ESI-QTOF
XEVO-G2S
6V (MS1); Ramp 15V-30V (MSE)
MSMS-USMARCStd-Pos-V1.msp
positive
0.6798837346600882
0.4904324461875886
399.1971
[2M+Na]+
5.9819673040004595 ppm
-0.0023879840000518016 Da