| SpectraBase Compound ID | KaOBRfZ5RHS |
|---|---|
| InChI | InChI=1S/C34H67O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(36)44-25-27(35)26-45-47(42,43)46-34-32(40)30(38)29(37)31(39)33(34)41/h27,29-35,37-41H,2-26H2,1H3,(H,42,43) |
| InChIKey | QYLLGESZGVJESB-UHFFFAOYNA-N |
| Mol Weight | 698.9 g/mol |
| Molecular Formula | C34H67O12P |
| Exact Mass | 698.437015 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CPRAX1Bs0Rh |
|---|---|
| Name | LPI 25:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Lysophosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 698.437014583 u |
| Formula | C34H67O12P |
| InChI | InChI=1S/C34H67O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(36)44-25-27(35)26-45-47(42,43)46-34-32(40)30(38)29(37)31(39)33(34)41/h27,29-35,37-41H,2-26H2,1H3,(H,42,43) |
| InChIKey | QYLLGESZGVJESB-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 | CCCCCCCCCCCCCCCCCCCCCCCCC(=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 |