| SpectraBase Spectrum ID |
9X3a0nC6Map |
| Name |
TG O-16:4_12:0_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
800.631875800 u |
| Formula |
C53H84O5 |
| InChI |
InChI=1S/C53H84O5/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-32-35-37-40-43-46-52(54)57-50-51(58-53(55)47-44-41-38-34-18-15-12-9-6-3)49-56-48-45-42-39-36-33-31-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-25,27-28,30-32,36-37,39-40,51H,4-6,9,12-15,18,21-22,26,29,33-35,38,41-50H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,28-27-,31-24-,32-30-,39-36-,40-37- |
| InChIKey |
OJKALGLOXKCIAD-BTHOYPBANA-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)OC(COCCC\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/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
