| SpectraBase Spectrum ID |
6wFC4Ryy8SQ |
| Name |
TG O-18:5_8:0_16:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
692.537975413 u |
| Formula |
C45H72O5 |
| InChI |
InChI=1S/C45H72O5/c1-4-7-10-13-15-17-19-21-22-23-25-27-29-31-34-37-40-48-41-43(50-45(47)39-36-32-12-9-6-3)42-49-44(46)38-35-33-30-28-26-24-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-22,24-27,31,34,43H,4-6,9,12-14,19-20,23,28-30,32-33,35-42H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,22-21-,26-24-,27-25-,34-31- |
| InChIKey |
CYXHITNXEHBCEF-DSFFUBGZNA-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 |
CCCCCCCC(=O)OC(COCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCC\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 |
