| SpectraBase Compound ID | 977gArJCJqb |
|---|---|
| InChI | InChI=1S/C29H57O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h22,24-30,32-36H,2-21H2,1H3,(H,37,38) |
| InChIKey | PEXRQSSMRCDBAO-UHFFFAOYNA-N |
| Mol Weight | 628.7 g/mol |
| Molecular Formula | C29H57O12P |
| Exact Mass | 628.358764 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9U7iZOCiSQ2 |
|---|---|
| Name | LPI 20:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysophosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 628.358764261 u |
| Formula | C29H57O12P |
| InChI | InChI=1S/C29H57O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h22,24-30,32-36H,2-21H2,1H3,(H,37,38) |
| InChIKey | PEXRQSSMRCDBAO-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 | CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |