| SpectraBase Spectrum ID |
43iWJF7iq1k |
| Name |
TG O-12:0_16:0_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
754.647525864 u |
| Formula |
C49H86O5 |
| InChI |
InChI=1S/C49H86O5/c1-4-7-10-13-16-19-22-24-25-27-28-30-33-36-39-42-48(50)53-46-47(45-52-44-41-38-35-32-21-18-15-12-9-6-3)54-49(51)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,28,30,36,39,47H,4-6,8-9,11-15,17-18,20-23,26-27,29,31-35,37-38,40-46H2,1-3H3/b10-7-,19-16-,25-24-,30-28-,39-36- |
| InChIKey |
XPYWEHMAKHBEEO-ZSQJFMDHNA-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 |
CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCC)COC(=O)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 |
