| SpectraBase Compound ID | B6G5VwHgR3r |
|---|---|
| InChI | InChI=1S/C29H55O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29(33)39-27(24-36-28(32)20-6-4-2)25-38-40(34,35)37-23-26(31)22-30/h12-13,26-27,30-31H,3-11,14-25H2,1-2H3,(H,34,35)/b13-12- |
| InChIKey | FVHVJDGGUFCCBQ-SEYXRHQNNA-N |
| Mol Weight | 594.7 g/mol |
| Molecular Formula | C29H55O10P |
| Exact Mass | 594.353285 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 94lHrRVBNHE |
|---|---|
| Name | PG 5:0_18:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 594.353284959 u |
| Formula | C29H55O10P |
| InChI | InChI=1S/C29H55O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29(33)39-27(24-36-28(32)20-6-4-2)25-38-40(34,35)37-23-26(31)22-30/h12-13,26-27,30-31H,3-11,14-25H2,1-2H3,(H,34,35)/b13-12- |
| InChIKey | FVHVJDGGUFCCBQ-SEYXRHQNNA-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+NH4]+ |
| SMILES | CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCC)COP(O)(=O)OCC(O)CO |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |