| SpectraBase Compound ID | 9SQ8Fd2g4pC |
|---|---|
| InChI | InChI=1S/C34H65O13P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-28(36)46-26(24-44-27(35)22-20-8-6-4-2)25-45-48(42,43)47-34-32(40)30(38)29(37)31(39)33(34)41/h26,29-34,37-41H,3-25H2,1-2H3,(H,42,43) |
| InChIKey | WUIMCIXAHPYYMU-UHFFFAOYNA-N |
| Mol Weight | 712.9 g/mol |
| Molecular Formula | C34H65O13P |
| Exact Mass | 712.416279 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LRqjjt10Ihf |
|---|---|
| Name | PI 7:0_18:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 712.416279138 u |
| Formula | C34H65O13P |
| InChI | InChI=1S/C34H65O13P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-28(36)46-26(24-44-27(35)22-20-8-6-4-2)25-45-48(42,43)47-34-32(40)30(38)29(37)31(39)33(34)41/h26,29-34,37-41H,3-25H2,1-2H3,(H,42,43) |
| InChIKey | WUIMCIXAHPYYMU-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 | CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)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 |