| SpectraBase Compound ID | 5vxp5O9HWrM |
|---|---|
| InChI | InChI=1S/C30H61O9P/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-36-26-29(27-38-40(34,35)37-25-28(32)24-31)39-30(33)22-20-18-16-10-8-6-4-2/h28-29,31-32H,3-27H2,1-2H3,(H,34,35) |
| InChIKey | YGEDQBQUVRDWQF-UHFFFAOYNA-N |
| Mol Weight | 596.8 g/mol |
| Molecular Formula | C30H61O9P |
| Exact Mass | 596.405321 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9coSuAyB77r |
|---|---|
| Name | PG O-14:0_10:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 596.405320533 u |
| Formula | C30H61O9P |
| InChI | InChI=1S/C30H61O9P/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-36-26-29(27-38-40(34,35)37-25-28(32)24-31)39-30(33)22-20-18-16-10-8-6-4-2/h28-29,31-32H,3-27H2,1-2H3,(H,34,35) |
| InChIKey | YGEDQBQUVRDWQF-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 | CCCCCCCCCCCCCCOCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |