Spectrum VF-NPL-LTQ006865 for AZELAIC ACID

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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

Mass Spectral Metadata

NameValue
35
NP_C2_7_p10_A07_POS_iTree_06.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
210.98160298665366
M-H
113204.27779745567 ppm
23.88401999465364 Da