| SpectraBase Compound ID | HjqXYLv7kqu |
|---|---|
| InChI | InChI=1S/C21H41O10P/c1-3-5-7-8-9-11-13-21(25)31-19(16-28-20(24)12-10-6-4-2)17-30-32(26,27)29-15-18(23)14-22/h18-19,22-23H,3-17H2,1-2H3,(H,26,27) |
| InChIKey | MEWXHGSEWIWOCU-UHFFFAOYNA-N |
| Mol Weight | 484.5 g/mol |
| Molecular Formula | C21H41O10P |
| Exact Mass | 484.243735 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | AyQft9tTWxS |
|---|---|
| Name | PG 6:0_9:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 484.243734508 u |
| Formula | C21H41O10P |
| InChI | InChI=1S/C21H41O10P/c1-3-5-7-8-9-11-13-21(25)31-19(16-28-20(24)12-10-6-4-2)17-30-32(26,27)29-15-18(23)14-22/h18-19,22-23H,3-17H2,1-2H3,(H,26,27) |
| InChIKey | MEWXHGSEWIWOCU-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)CCCCC)COP(O)(=O)OCC(O)CO |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |