| SpectraBase Spectrum ID |
1YybAGXUV9h |
| Name |
TG O-18:5_8:0_20:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
752.631875800 u |
| Formula |
C49H84O5 |
| InChI |
InChI=1S/C49H84O5/c1-4-7-10-13-15-17-19-21-23-25-26-28-30-32-34-37-39-42-48(50)53-46-47(54-49(51)43-40-36-12-9-6-3)45-52-44-41-38-35-33-31-29-27-24-22-20-18-16-14-11-8-5-2/h8,11,16,18,21-24,29,31,35,38,47H,4-7,9-10,12-15,17,19-20,25-28,30,32-34,36-37,39-46H2,1-3H3/b11-8-,18-16-,23-21-,24-22-,31-29-,38-35- |
| InChIKey |
RKLPZWWTGJXXKJ-CERSIYBGNA-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\C=C/CCCCCCCCCC(=O)OCC(COCC\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 |
