Spectrum EMBL-MCF_spec316281 for Tripalmitin

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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
806.73634086
11147
InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
PVNIQBQSYATKKL-UHFFFAOYSA-N
C51H98O6
806.736340856
O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC

Mass Spectral Metadata

NameValue
Lipid_108_113_pos5.mzML
113: Tripalmitin
18.703738
spec316281
10304
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
0.757621480777185
0.2082758861261371
824.772384814099
3.074838522296838 ppm
-0.0025360419009530233 Da