| SpectraBase Compound ID | 28bN8QHfXtm |
|---|---|
| InChI | InChI=1S/C49H92O5/c1-4-7-10-13-15-17-19-21-23-24-25-27-29-31-33-35-38-41-44-52-45-47(54-49(51)43-40-36-12-9-6-3)46-53-48(50)42-39-37-34-32-30-28-26-22-20-18-16-14-11-8-5-2/h21-23,26,47H,4-20,24-25,27-46H2,1-3H3/b23-21-,26-22- |
| InChIKey | RJAZVVSNSOJPQC-ZJMSGGBYNA-N |
| Mol Weight | 761.3 g/mol |
| Molecular Formula | C49H92O5 |
| Exact Mass | 760.694476 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 47AW11yKDhQ |
|---|---|
| Name | TG O-20:1_8:0_18:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 760.694476057 u |
| Formula | C49H92O5 |
| InChI | InChI=1S/C49H92O5/c1-4-7-10-13-15-17-19-21-23-24-25-27-29-31-33-35-38-41-44-52-45-47(54-49(51)43-40-36-12-9-6-3)46-53-48(50)42-39-37-34-32-30-28-26-22-20-18-16-14-11-8-5-2/h21-23,26,47H,4-20,24-25,27-46H2,1-3H3/b23-21-,26-22- |
| InChIKey | RJAZVVSNSOJPQC-ZJMSGGBYNA-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 | CCCCCCCC\C=C/CCCCCCCCCCOCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |