| SpectraBase Compound ID | 7NDQtoI5Vi7 |
|---|---|
| InChI | InChI=1S/C25H47O10P/c1-3-5-7-8-9-10-11-12-13-15-17-25(29)35-23(20-32-24(28)16-14-6-4-2)21-34-36(30,31)33-19-22(27)18-26/h7-8,22-23,26-27H,3-6,9-21H2,1-2H3,(H,30,31)/b8-7- |
| InChIKey | RRVNOURFORQQFX-FPLPWBNLNA-N |
| Mol Weight | 538.6 g/mol |
| Molecular Formula | C25H47O10P |
| Exact Mass | 538.290685 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KcQLVbKQ24c |
|---|---|
| Name | PG 6:0_13:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 538.290684701 u |
| Formula | C25H47O10P |
| InChI | InChI=1S/C25H47O10P/c1-3-5-7-8-9-10-11-12-13-15-17-25(29)35-23(20-32-24(28)16-14-6-4-2)21-34-36(30,31)33-19-22(27)18-26/h7-8,22-23,26-27H,3-6,9-21H2,1-2H3,(H,30,31)/b8-7- |
| InChIKey | RRVNOURFORQQFX-FPLPWBNLNA-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 | CCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |