| SpectraBase Compound ID | KFIiv5USybf |
|---|---|
| InChI | InChI=1S/C18H35O10P/c1-3-5-6-7-8-9-10-18(22)28-16(13-25-17(21)4-2)14-27-29(23,24)26-12-15(20)11-19/h15-16,19-20H,3-14H2,1-2H3,(H,23,24) |
| InChIKey | DNNSFKQCFFUAIY-UHFFFAOYNA-N |
| Mol Weight | 442.4 g/mol |
| Molecular Formula | C18H35O10P |
| Exact Mass | 442.196784 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5T0jHJtO2hg |
|---|---|
| Name | PG 3:0_9:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 442.196784315 u |
| Formula | C18H35O10P |
| InChI | InChI=1S/C18H35O10P/c1-3-5-6-7-8-9-10-18(22)28-16(13-25-17(21)4-2)14-27-29(23,24)26-12-15(20)11-19/h15-16,19-20H,3-14H2,1-2H3,(H,23,24) |
| InChIKey | DNNSFKQCFFUAIY-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 | CCCCCCCCC(=O)OC(COC(=O)CC)COP(O)(=O)OCC(O)CO |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |