Spectrum VF-NPL-LTQ000316 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
120_8_iTree_POS_06242014_31.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.5183855612560584
0.847427116938986
189.08856452265871
M-H
10529.359803882371 ppm
1.9909815306587006 Da