| SpectraBase Compound ID | 2KuW4c87dr8 |
|---|---|
| InChI | InChI=1S/C39H77O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-20-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,44,45) |
| InChIKey | BSNCOASFTOXTOE-UHFFFAOYNA-N |
| Mol Weight | 737.0 g/mol |
| Molecular Formula | C39H77O10P |
| Exact Mass | 736.525436 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3gqxs2QdGMi |
|---|---|
| Name | PG 14:0_19:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 736.525435667 u |
| Formula | C39H77O10P |
| InChI | InChI=1S/C39H77O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-20-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,44,45) |
| InChIKey | BSNCOASFTOXTOE-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OCC(O)CO |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |