Spectrum EMBL-MCF_spec316203 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
638.54854009
10851
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
16.337988
Lipid_108_113_pos5.mzML
110: Glyceryl tridodecanoate
spec316203
9012
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
1.1126066166688078
0.40128801208208426
677.513536782937
196.75371461355348 ppm
-0.13330330506300925 Da