| SpectraBase Compound ID | 137VE2qJ4SS |
|---|---|
| InChI | InChI=1S/C40H79O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46) |
| InChIKey | ICHMRBWWTMPPQQ-UHFFFAOYNA-N |
| Mol Weight | 751.0 g/mol |
| Molecular Formula | C40H79O10P |
| Exact Mass | 750.541086 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4Lt6nJxtfVf |
|---|---|
| Name | PG 9:0_25:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 750.541085732 u |
| Formula | C40H79O10P |
| InChI | InChI=1S/C40H79O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46) |
| InChIKey | ICHMRBWWTMPPQQ-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 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(O)(=O)OCC(O)CO |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |