Spectrum MetaboBASE0870 for Decanoic 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/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
GHVNFZFCNZKVNT-UHFFFAOYSA-N
C10H20O2
172.14632988
O=C(O)CCCCCCCCC

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
10
0.015
2014-08-18 18:18:34+02:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
1175.4
C:\Data\Confirmed standards 18_Aug_2014\Decanoic acid vial 171 MSMS_1-C,3_01_633.d
0.3108997198902598
0.1414965602957052
171.1394
[M-H]-
2.0224448606750647 ppm
3.461199999890141E-4 Da