| SpectraBase Spectrum ID |
2DRLCO5Mela |
| Name |
TG O-22:3_12:0_20:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
860.725776186 u |
| Formula |
C57H96O5 |
| InChI |
InChI=1S/C57H96O5/c1-4-7-10-13-16-19-21-23-25-27-28-29-31-33-35-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-38-18-15-12-9-6-3)54-61-56(58)50-47-44-41-39-36-34-32-30-26-24-22-20-17-14-11-8-5-2/h8,11,16-17,19-20,23-26,28-29,32,34,39,41,55H,4-7,9-10,12-15,18,21-22,27,30-31,33,35-38,40,42-54H2,1-3H3/b11-8-,19-16-,20-17-,25-23-,26-24-,29-28-,34-32-,41-39- |
| InChIKey |
NUCMJAUKHLTQJW-DGUJYXPNNA-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(COCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
