SpectraBase Compound ID | GBJoVP5judy |
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InChI | InChI=1S/C41H80O5/c1-4-7-10-13-16-18-19-20-21-22-23-25-26-28-31-34-40(42)45-38-39(37-44-36-33-30-15-12-9-6-3)46-41(43)35-32-29-27-24-17-14-11-8-5-2/h39H,4-38H2,1-3H3 |
InChIKey | OSZZAGQKIAPWPR-UHFFFAOYNA-N |
Mol Weight | 653.1 g/mol |
Molecular Formula | C41H80O5 |
Exact Mass | 652.600576 g/mol |
SpectraBase Spectrum ID | 4iFBYsRFGnC |
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Name | TG O-8:0_12:0_18:0 |
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/c1-4-7-10-13-16-18-19-20-21-22-23-25-26-28-31-34-40(42)45-38-39(37-44-36-33-30-15-12-9-6-3)46-41(43)35-32-29-27-24-17-14-11-8-5-2/h39H,4-38H2,1-3H3 |
InChIKey | OSZZAGQKIAPWPR-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 | CCCCCCCCCCCCCCCCCC(=O)OCC(COCCCCCCCC)OC(=O)CCCCCCCCCCC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |