| SpectraBase Spectrum ID |
LTX7huimSQK |
| Name |
TG O-22:0_18:2_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
918.804026508 u |
| Formula |
C61H106O5 |
| InChI |
InChI=1S/C61H106O5/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-35-38-41-44-47-50-53-56-64-57-59(66-61(63)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)58-65-60(62)54-51-48-45-42-39-36-33-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26-27,33-34,39,42,48,51,59H,4-7,9-10,12-16,19,22-25,28-32,35-38,40-41,43-47,49-50,52-58H2,1-3H3/b11-8-,20-17-,21-18-,33-26-,34-27-,42-39-,51-48- |
| InChIKey |
BPIIIPACXAZLKC-KDOHLVKRNA-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 |
CCCCCCCCCCCCCCCCCCCCCCOCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
