Spectrum MetaboBASE1016 for 9-Trans-Palmitelaidic 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/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+
SECPZKHBENQXJG-BQYQJAHWSA-N
C16H30O2
254.2245802
O=C(O)CCCCCCCC=CCCCCCC

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
0.013
2014-10-09 01:27:41+02:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
1761.6
C:\Data\Confirmed standards 6_Oct_2014\9-t-Palmitelaidic acid MSMS_1-D,3_01_984.d
0.3286251389530849
0.47410585827906215
253.2183
[M-H]-
3.9325751732727285 ppm
9.957999999983258E-4 Da