Spectrum MoNA032453 for AZELAIC 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
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
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C9H16O4
positive
40 eV
Sonnenburg Lab MS2 Library C18 positive method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
1.3495223248980341
0.5627945224326358
189.112135
[M+H]+
3.669738063130124 ppm
-6.939920000093025E-4 Da