| SpectraBase Spectrum ID |
ASrVPPYAMOY |
| Name |
TG O-10:0_22:1_22:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
870.804026508 u |
| Formula |
C57H106O5 |
| InChI |
InChI=1S/C57H106O5/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-37-39-41-44-47-50-56(58)61-54-55(53-60-52-49-46-43-18-15-12-9-6-3)62-57(59)51-48-45-42-40-38-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h16,19,23-26,55H,4-15,17-18,20-22,27-54H2,1-3H3/b19-16-,25-23-,26-24- |
| InChIKey |
VAYLSTCWMDNEDJ-PODSLZKANA-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 |
CCCCCCCCCCOCC(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
