| SpectraBase Compound ID | JVwLesHdCpK |
|---|---|
| InChI | InChI=1S/C61H100O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)66-61(63)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27-28,31-33,36,39-40,43,45,48,59H,4-6,8,11,13-15,17,20,22-24,26,29-30,34-35,37-38,41-42,44,46-47,49-58H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,32-31-,33-27-,39-36-,43-40-,48-45- |
| InChIKey | YNEBHQBCVWCOMK-JIVMFZOANA-N |
| Mol Weight | 913.5 g/mol |
| Molecular Formula | C61H100O5 |
| Exact Mass | 912.757076 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2ruNYfnhhJ0 |
|---|---|
| Name | TG O-18:0_18:4_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 912.757076315 u |
| Formula | C61H100O5 |
| InChI | InChI=1S/C61H100O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)66-61(63)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27-28,31-33,36,39-40,43,45,48,59H,4-6,8,11,13-15,17,20,22-24,26,29-30,34-35,37-38,41-42,44,46-47,49-58H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,32-31-,33-27-,39-36-,43-40-,48-45- |
| InChIKey | YNEBHQBCVWCOMK-JIVMFZOANA-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 | CCCCCCCCCCCCCCCCCCOCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\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 |