| SpectraBase Spectrum ID |
HBJx9OmfL6K |
| Name |
TG O-18:5_14:1_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
772.600575671 u |
| Formula |
C51H80O5 |
| InChI |
InChI=1S/C51H80O5/c1-4-7-10-13-16-19-22-24-25-26-28-31-34-37-40-43-46-54-47-49(56-51(53)45-42-39-36-33-29-21-18-15-12-9-6-3)48-55-50(52)44-41-38-35-32-30-27-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-25,27-28,30-31,35,37-38,40,49H,4-6,9,12-14,21-23,26,29,32-34,36,39,41-48H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,25-24-,30-27-,31-28-,38-35-,40-37- |
| InChIKey |
VVGDXNGUBVPCAM-LQUDSTDANA-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 |
CCCC\C=C/CCCCCCCC(=O)OC(COCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\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 |
