Spectrum VF-NPL-LTQ000127 for arachidic 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/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)
C20H40O2
312.30283052
O=C(O)CCCCCCCCCCCCCCCCCCC
VKOBVWXKNCXXDE-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
120_30_iTree_NEG_08252014_26.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
311.33418952094183
M-H
124.09495083494241 ppm
0.038635000941837916 Da