| SpectraBase Spectrum ID |
3x8IatZsO6K |
| Name |
TG O-22:5_18:5_20:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
934.741426251 u |
| Formula |
C63H98O5 |
| InChI |
InChI=1S/C63H98O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-58-66-59-61(68-63(65)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)60-67-62(64)56-53-50-47-44-41-38-36-33-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,31-32,35,37,40,42,45,51,54,61H,4-6,13-15,22-24,30,33-34,36,38-39,41,43-44,46-50,52-53,55-60H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-31-,35-27-,40-37-,45-42-,54-51- |
| InChIKey |
AJOVIXZEDKQPCR-LOZALWCQNA-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 |
CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)OCC(COCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)C\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 |
