| SpectraBase Spectrum ID |
LACFxPlEqN3 |
| Name |
TG O-22:6_8:0_12:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
696.569275542 u |
| Formula |
C45H76O5 |
| InChI |
InChI=1S/C45H76O5/c1-4-7-10-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-34-37-40-48-41-43(50-45(47)39-36-32-12-9-6-3)42-49-44(46)38-35-33-30-28-16-14-11-8-5-2/h7,10,15,17,19-20,22-23,25-26,29,31,43H,4-6,8-9,11-14,16,18,21,24,27-28,30,32-42H2,1-3H3/b10-7-,17-15-,20-19-,23-22-,26-25-,31-29- |
| InChIKey |
PDFKXTBLLLGQGP-GYBQZNCBNA-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 |
CCCCCCCCCCCC(=O)OCC(COCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
