Spectrum MetaboBASE1001 for Trans-Vaccenic 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
C18H34O2
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+
UWHZIFQPPBDJPM-BQYQJAHWSA-N
282.255880328
O=C(O)CCCCCCCCCC=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
30
0.017
2014-10-08 15:03:41+02:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
1902.6
C:\Data\Confirmed standards 6_Oct_2014\t-Vaccenic acid vial 393 MSMS_1-C,7_01_972.d
0.49706827729549735
0.4524510443061878
281.2481
[M-H]-
1.7931783360555844 ppm
-5.043279999767947E-4 Da