| SpectraBase Spectrum ID |
Jb466V8jeiH |
| Name |
TG O-18:2_12:0_20:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
814.741426251 u |
| Formula |
C53H98O5 |
| InChI |
InChI=1S/C53H98O5/c1-4-7-10-13-16-19-21-23-25-27-28-30-32-35-37-40-43-46-52(54)57-50-51(58-53(55)47-44-41-38-34-18-15-12-9-6-3)49-56-48-45-42-39-36-33-31-29-26-24-22-20-17-14-11-8-5-2/h17,20,23-26,51H,4-16,18-19,21-22,27-50H2,1-3H3/b20-17-,25-23-,26-24- |
| InChIKey |
TZIDRAJLRNXLRD-SFEYLKDXNA-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+Na]+ |
| SMILES |
CCCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
