| SpectraBase Compound ID | 1WtW5b1P15G |
|---|---|
| InChI | InChI=1S/C59H98O5/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/h7,9-10,12,16,18-19,21,25,27,29-30,33-34,36,38,42,45,57H,4-6,8,11,13-15,17,20,22-24,26,28,31-32,35,37,39-41,43-44,46-56H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,30-29-,36-33-,38-34-,45-42- |
| InChIKey | AFHDEYGNORMWBX-RAQYAAFWNA-N |
| Mol Weight | 887.4 g/mol |
| Molecular Formula | C59H98O5 |
| Exact Mass | 886.741426 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BbVCNSEwxck |
|---|---|
| Name | TG O-22:6_16:3_18:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 886.741426251 u |
| Formula | C59H98O5 |
| InChI | InChI=1S/C59H98O5/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/h7,9-10,12,16,18-19,21,25,27,29-30,33-34,36,38,42,45,57H,4-6,8,11,13-15,17,20,22-24,26,28,31-32,35,37,39-41,43-44,46-56H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,30-29-,36-33-,38-34-,45-42- |
| InChIKey | AFHDEYGNORMWBX-RAQYAAFWNA-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 | CCCCCCCCCCCCCCCCCC(=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 |