| SpectraBase Spectrum ID |
4xVOhx3aIXZ |
| Name |
TG O-8:0_22:5_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
826.647525864 u |
| Formula |
C55H86O5 |
| InChI |
InChI=1S/C55H86O5/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-36-38-40-42-45-48-54(56)59-52-53(51-58-50-47-44-15-12-9-6-3)60-55(57)49-46-43-41-39-37-35-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-25,28-31,34-37,40,42,53H,4-6,9,12-15,20-21,26-27,32-33,38-39,41,43-52H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,25-23-,30-28-,31-29-,36-34-,37-35-,42-40- |
| InChIKey |
BHRWNRHPBXTPCQ-LJIRKLETNA-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 |
CCCCCCCCOCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\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 |
