Spectrum EMBL-MCF_spec316221 for Glyceryl tridodecanoate

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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
10851
638.54854009
InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3
VMPHSYLJUKZBJJ-UHFFFAOYSA-N
C39H74O6
638.548540088
O=C(OCC(OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC)CCCCCCCCCCC

Mass Spectral Metadata

NameValue
Lipid_108_113_pos5.mzML
110: Glyceryl tridodecanoate
16.400787
spec316221
9047
20.0 eV
Kinetex C18 (100x 2.1mm; 2.6uM)
LIP_AI
10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)
20.0
Thermo Q-Exactive Plus
LC-ESI-QFT
MS2
Prasad Phapale
positive
0.37709474390381303
0.18134423899177493
677.513119392787
197.36989791852315 ppm
-0.13372069521301455 Da