| SpectraBase Compound ID | JhtMapkVKYs |
|---|---|
| InChI | InChI=1S/C61H102O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-35-38-41-44-47-50-53-56-64-57-59(66-61(63)55-52-49-46-43-40-36-24-21-18-15-12-9-6-3)58-65-60(62)54-51-48-45-42-39-37-34-32-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27,30-31,35-36,38,40,44,47,59H,4-6,8,11,13-15,17,20,22-24,26,28-29,32-34,37,39,41-43,45-46,48-58H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,31-30-,38-35-,40-36-,47-44- |
| InChIKey | GKZCIWBVXRMPLS-XVDFXXDQNA-N |
| Mol Weight | 915.5 g/mol |
| Molecular Formula | C61H102O5 |
| Exact Mass | 914.772726 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4xi1qTpZQHD |
|---|---|
| Name | TG O-22:6_16:3_20:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 914.772726379 u |
| Formula | C61H102O5 |
| InChI | InChI=1S/C61H102O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-35-38-41-44-47-50-53-56-64-57-59(66-61(63)55-52-49-46-43-40-36-24-21-18-15-12-9-6-3)58-65-60(62)54-51-48-45-42-39-37-34-32-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27,30-31,35-36,38,40,44,47,59H,4-6,8,11,13-15,17,20,22-24,26,28-29,32-34,37,39,41-43,45-46,48-58H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,31-30-,38-35-,40-36-,47-44- |
| InChIKey | GKZCIWBVXRMPLS-XVDFXXDQNA-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 | CCCCCCCCCCCCCCCCCCCC(=O)OCC(COCCC\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/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |