Spectrum MetaboBASE0937 for Heneicosanoic 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/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)
CKDDRHZIAZRDBW-UHFFFAOYSA-N
C21H42O2
326.318480584
O=C(O)CCCCCCCCCCCCCCCCCCCC

Mass Spectral Metadata

NameValue
0.0015954159999864714 Da
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
30
0.015
2014-08-21 23:14:42+02:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
2042.4
C:\Data\Confirmed standards 21_Aug_2014\n-Heneicosanoic acid vial 174_1-C,5_01_681.d
0.5953657592028723
0.3699215450333503
325.3128
[M-H]-
4.904252153577946 ppm