| SpectraBase Spectrum ID |
8jU5gkmaM16 |
| Name |
TG O-22:4_16:2_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/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-58-66-59-61(68-63(65)57-54-51-48-45-42-38-24-21-18-15-12-9-6-3)60-67-62(64)56-53-50-47-44-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,31-34,39,41,47,50,61H,4-6,9,13-14,18,22-23,29-30,35-38,40,42-46,48-49,51-60H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,34-32-,41-39-,50-47- |
| InChIKey |
KGKGOUNHSZMEJJ-PIGPZXCFNA-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 |
CCC\C=C/C\C=C/CCCCCCCC(=O)OC(COCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=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 |
