| SpectraBase Compound ID | D9zipxm3no4 |
|---|---|
| InChI | InChI=1S/C59H92O5/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-33-36-39-42-45-48-51-54-62-55-57(64-59(61)53-50-47-44-41-38-34-24-21-18-15-12-9-6-3)56-63-58(60)52-49-46-43-40-37-35-32-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-27,29-30,32,34,37-38,40,44,46-47,49,57H,4-7,10,13-15,22-24,28,31,33,35-36,39,41-43,45,48,50-56H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,30-29-,32-26-,38-34-,40-37-,47-44-,49-46- |
| InChIKey | FRNRSRRQAAJFKS-IHLVOGHYNA-N |
| Mol Weight | 881.4 g/mol |
| Molecular Formula | C59H92O5 |
| Exact Mass | 880.694476 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6LJfp7cafGy |
|---|---|
| Name | TG O-22:3_16:4_18:5 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 880.694476057 u |
| Formula | C59H92O5 |
| InChI | InChI=1S/C59H92O5/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-33-36-39-42-45-48-51-54-62-55-57(64-59(61)53-50-47-44-41-38-34-24-21-18-15-12-9-6-3)56-63-58(60)52-49-46-43-40-37-35-32-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-27,29-30,32,34,37-38,40,44,46-47,49,57H,4-7,10,13-15,22-24,28,31,33,35-36,39,41-43,45,48,50-56H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,30-29-,32-26-,38-34-,40-37-,47-44-,49-46- |
| InChIKey | FRNRSRRQAAJFKS-IHLVOGHYNA-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 | CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCOCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=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 |