| SpectraBase Spectrum ID |
KzLEdkVykmP |
| Name |
TG O-16:0_22:6_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
936.757076315 u |
| Formula |
C63H100O5 |
| InChI |
InChI=1S/C63H100O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,32-35,38-39,41-42,47-48,50-51,61H,4-6,9,12-15,18,21-24,27,30-31,36-37,40,43-46,49,52-60H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,34-32-,35-33-,41-38-,42-39-,50-47-,51-48- |
| InChIKey |
VNLIPCSMIGFIDY-JPKQSCFZNA-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 |
CCCCCCCCCCCCCCCCOCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/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 |
