| SpectraBase Compound ID | BUrlePX7EAd |
|---|---|
| InChI | InChI=1S/C47H93O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47(51)57-45(43-56-58(52,53)55-41-44(49)40-48)42-54-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-45,48-49H,3-43H2,1-2H3,(H,52,53) |
| InChIKey | XVNLTOYURBTNMA-UHFFFAOYNA-N |
| Mol Weight | 849.2 g/mol |
| Molecular Formula | C47H93O10P |
| Exact Mass | 848.650636 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 38FF0SNqDGD |
|---|---|
| Name | PG 20:0_21:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 848.650636183 u |
| Formula | C47H93O10P |
| InChI | InChI=1S/C47H93O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47(51)57-45(43-56-58(52,53)55-41-44(49)40-48)42-54-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-45,48-49H,3-43H2,1-2H3,(H,52,53) |
| InChIKey | XVNLTOYURBTNMA-UHFFFAOYNA-N |
| Ion Polarity | N |
| 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-H]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(O)(=O)OCC(O)CO |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |