| SpectraBase Spectrum ID |
4UFNePihMYx |
| Name |
TG 13:0_16:2_24:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
866.736340870 u |
| Formula |
C56H98O6 |
| InChI |
InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-31-33-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-23-20-17-14-11-8-5-2/h11,14,20,22-24,26-27,29-30,53H,4-10,12-13,15-19,21,25,28,31-52H2,1-3H3/b14-11-,23-20-,24-22-,27-26-,30-29- |
| InChIKey |
MZCKLMUQLRVAOL-MXPJUBNVNA-N |
| Ion Polarity |
P |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M+NH4]+ |
| SMILES |
CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
