| SpectraBase Spectrum ID |
IhS40ctxlIS |
| Name |
TG O-18:5_14:1_22:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
858.710126122 u |
| Formula |
C57H94O5 |
| InChI |
InChI=1S/C57H94O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-36-38-41-44-47-50-56(58)61-54-55(62-57(59)51-48-45-42-39-35-21-18-15-12-9-6-3)53-60-52-49-46-43-40-37-34-32-27-25-23-20-17-14-11-8-5-2/h8,11,15-20,24-27,29-30,34,37,43,46,55H,4-7,9-10,12-14,21-23,28,31-33,35-36,38-42,44-45,47-54H2,1-3H3/b11-8-,18-15-,19-16-,20-17-,26-24-,27-25-,30-29-,37-34-,46-43- |
| InChIKey |
BZYUKSBAPGXXTG-TYXBHPKONA-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 |
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OCC(COCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
