Spectrum MetaboBASE0873 for Pentadecanoic 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
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
WQEPLUUGTLDZJY-UHFFFAOYSA-N
C15H30O2
242.2245802
O=C(O)CCCCCCCCCCCCCC

Mass Spectral Metadata

NameValue
License CC-BY-NC-SA 4.0 International
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LC-ESI-TOF
impact HD
ESI
negative
MS2
5
Nitrogen
20
0.013
2014-08-18 21:42:48+02:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
1791
C:\Data\Confirmed standards 18_Aug_2014\n-Pentadecanoic acidV200 MSMS _1-D,1_01_638.d
0.37673107653988636
0.23407617878848241
241.2173
[M-H]-
0.01741168650195921 ppm
-4.200000006449045E-6 Da