Spectrum MoNA036326 for SUBERIC ACID

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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
TYFQFVWCELRYAO-UHFFFAOYSA-N
C8H14O4
174.089208928
O=C(O)CCCCCCC(=O)O
InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C8H14O4
positive
10 eV
Sonnenburg Lab MS2 Library HILIC positive method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
1.7065728361844563
0.7116961510136623
175.0964849
[M+H]+
3.9636889363852115 ppm
-6.940279999980703E-4 Da