| SpectraBase Compound ID | FN90BNv7OUe |
|---|---|
| InChI | InChI=1S/C41H80O5/c1-4-7-10-13-16-19-21-23-25-28-31-34-40(42)45-38-39(37-44-36-33-30-27-18-15-12-9-6-3)46-41(43)35-32-29-26-24-22-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3 |
| InChIKey | XWRVBIIKAWXCPR-UHFFFAOYNA-N |
| Mol Weight | 653.1 g/mol |
| Molecular Formula | C41H80O5 |
| Exact Mass | 652.600576 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EvF1EcRufCb |
|---|---|
| Name | TG O-10:0_14:0_14:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 652.600575671 u |
| Formula | C41H80O5 |
| InChI | InChI=1S/C41H80O5/c1-4-7-10-13-16-19-21-23-25-28-31-34-40(42)45-38-39(37-44-36-33-30-27-18-15-12-9-6-3)46-41(43)35-32-29-26-24-22-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3 |
| InChIKey | XWRVBIIKAWXCPR-UHFFFAOYNA-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 | CCCCCCCCCCCCCC(=O)OCC(COCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |