Spectrum VF-NPL-QEHF000609 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
65HCD
120_8_POS_QEHF_32.raw
7
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.022705360225869
0.7763167490851907
189.1121063232422
[M+H]+
3.821377551480288 ppm
-7.226687578167912E-4 Da